NH3am1

NH3am1 - -7.28191 KCAL CARTESIAN COORDINATES NO. ATOM X Y Z...

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NH 3 with fixed 90 ° bond angles HEAT OF FORMATION = 9.09266 KCAL CARTESIAN COORDINATES NO ATOM X Y Z 1 H 0.0000 0.0000 0.0000 2 N 1.0296 0.0000 0.0000 3 H 1.0296 1.0296 0.0000 4 H 1.0296 0.0000 -1.0296 EIGENVECTORS ROOT NO. 1 2 3 4 5 6 7 ENERGY -33.12 -15.03 -15.03 -12.01 4.59 4.78 4.78 S H 1 -0.323 0.478 0.276 -0.231 -0.418 -0.300 0.520 S N 2 -0.807 0.000 0.000 0.459 0.370 0.000 0.000 PX N 2 0.105 -0.520 -0.300 0.457 -0.335 -0.276 0.478 PY N 2 -0.105 0.000 -0.601 -0.457 0.335 -0.552 -0.000 PZ N 2 0.105 0.520 -0.300 0.457 -0.335 -0.276 -0.478 S H 3 -0.323 0.000 -0.552 -0.231 -0.418 0.601 0.000 S H 4 -0.323 -0.478 0.276 -0.231 -0.418 -0.300 -0.520 BONDING CONTRIBUTION OF EACH M.O. 1.3341 1.9743 1.9743 0.6845 -1.9696 -1.9987 -1.9987 BOND-ORDER MATRIX S-SIGMA S-SIGMA P-SIGMA S-SIGMA S-SIGMA H 1 N 2 N 2 H 3 H 4 S-SIGMA H 1 0.994 S-SIGMA N 2 0.096 0.288 P-SIGMA N 2 0.893 0.000 2.679 S-SIGMA H 3 0.000 0.096 0.893 0.994 S-SIGMA H 4 0.000 0.096 0.893 0.000 0.994 NH 3 with 109 ° bond angles HEAT OF FORMATION =
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Unformatted text preview: -7.28191 KCAL CARTESIAN COORDINATES NO. ATOM X Y Z 1 H 0.0000 0.0000 0.0000 2 N 0.9989 0.0000 0.0000 3 H 1.3259 0.9425 0.0000 4 H 1.3211 -0.4565 -0.8272 EIGENVECTORS ROOT NO. 1 2 3 4 5 6 7 ENERGY -32.68 -15.90 -15.88 -10.42 4.22 6.15 6.166 S H 1 -0.313 0.310 0.462 0.158 -0.458 0.510 -0.307 S N 2 -0.829 -0.000 0.000 -0.320 0.457 0.000 -0.000 PX N 2 0.043 -0.38 -0.569 -0.308 -0.138 0.548 -0.331 PY N 2 -0.061 -0.592 0.246 0.434 0.192 -0.201 -0.563 PZ N 2 0.104 -0.189 0.386 -0.732 -0.325 -0.351 -0.194 S H 3 -0.314 -0.555 0.037 0.159 -0.457 0.009 0.596 S H 4 -0.314 0.245 -0.500 0.158 -0.456 -0.522 -0.289 BONDING CONTRIBUTION OF EACH M.O. 1.4127 2.0494 2.0485 0.3620 -2.0257 -1.9238 -1.9232 BOND ORDER MATRIX S-SIGMA S-SIGMA P-SIGMA S-SIGMA S-SIGMA H 1 N 2 N 2 H 3 H 4 S-SIGMA H 1 0.982 S-SIGMA N 2 0.175 0.526 P-SIGMA N 2 0.794 0.000 2.384 S-SIGMA H 3 0.003 0.175 0.794 0.982 S-SIGMA H 4 0.003 0.175 0.795 0.003 0.982...
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This document was uploaded on 02/22/2012.

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