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All results from a given calculation for CH2(OH)2 (methanediol)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-187.518302
Energy at 298.15K-187.523381
HF Energy-187.385706
Nuclear repulsion energy78.903136
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3874 3444 16.80      
2 A 3324 2955 19.48      
3 A 1700 1512 1.95      
4 A 1620 1440 2.87      
5 A 1311 1165 0.23      
6 A 1103 980 23.42      
7 A 526 467 61.66      
8 A 402 357 22.43      
9 B 3878 3447 57.10      
10 B 3437 3055 9.61      
11 B 1646 1463 34.32      
12 B 1526 1356 22.75      
13 B 1218 1082 26.10      
14 B 1058 940 13.67      
15 B 378 336 101.45      

Unscaled Zero Point Vibrational Energy (zpe) 13498.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11999.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/STO-3G
ABC
1.29843 0.32118 0.28416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G An error occurred on the server when processing the URL. Please contact the system administrator.

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