Formalvb

Formalvb - Formaldehyde HF/3-21G(*) SCF total energy:...

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Unformatted text preview: Formaldehyde HF/3-21G(*) SCF total energy: -113.2218201 hartrees 2 H + + C 6+ + O 8+ + 16 e- → H 2 C=O PC Spartan '04 Term ZPE Enthalpy Entropy Cv % in cm-1 kJ/mol kJ/mol J/mol.K J/mol.K Ground IR Int. -- ---------- ------- ------- ------- ---- 1 B2 1337.320 7.9989 0.0252 0.0977 0.5471 99.84 4.91 2 B1 1378.502 8.2453 0.0213 0.0822 0.4763 99.87 20.12 3 A1 1692.671 10.1244 0.0057 0.0216 0.1574 99.97 15.89 4 A1 1915.649 11.4581 0.0022 0.0082 0.0687 99.99 69.43 5 A1 3162.230 18.9143 0.0000 0.0000 0.0005 100.00 21.63 6 B1 3233.279 19.3393 0.0000 0.0000 0.0003 100.00 120.49 -- ---------- ------- ------- ------- ---- Total Vibrations 76.0804 0.0545 0.2099 1.2502 Ideal Gas 2.4789 Translation 3.7184 151.1685 12.4716 Rotation 3.7184 66.7678 12.4716 ---------- ------- ------- ------- Totals 86.0507 218.1462 26.1935 Gibb's Free Energy (H - TS) 21.0104 ___________________________________________________________________________________________________________________________________________________...
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This document was uploaded on 02/22/2012.

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