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All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-191.905212
Energy at 298.15K-191.911122
Counterpoise corrected energy-191.900911
CP Energy at 298.15K-191.906409
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy81.056302
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 PBEPBE/6-31G*
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 3707 3654 36.50      
2 A 3634 3582 19.85      
3 A 3468 3418 259.26      
4 A 3080 3036 24.69      
5 A 3027 2984 33.35      
6 A 2959 2917 53.20      
7 A 1716 1691 48.88      
8 A 1493 1472 3.82      
9 A 1477 1456 3.22      
10 A 1446 1425 1.35      
11 A 1361 1342 26.97      
12 A 1147 1130 2.05      
13 A 1065 1050 4.85      
14 A 1018 1004 106.59      
15 A 676 666 159.28      
16 A 545 538 23.84      
17 A 295 290 231.55      
18 A 206 203 7.38      
19 A 158 156 93.70      
20 A 135 133 36.16      
21 A 115 114 26.37      

Unscaled Zero Point Vibrational Energy (zpe) 16364.0 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16130.0 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 PBEPBE/6-31G*
ABC
0.79207 0.16402 0.14312

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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