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

using model chemistry: HF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-191.152166
Energy at 298.15K-191.157543
HF Energy-191.152166
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy78.788077
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 HF/TZVP
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 4199 3815 114.01      
2 A 4167 3786 66.53      
3 A 4056 3685 243.62      
4 A 3276 2976 33.46      
5 A 3218 2924 67.11      
6 A 3164 2875 60.37      
7 A 1749 1590 75.61      
8 A 1630 1481 4.28      
9 A 1621 1473 3.15      
10 A 1615 1468 9.89      
11 A 1479 1344 39.64      
12 A 1283 1166 2.67      
13 A 1161 1055 106.17      
14 A 1153 1047 64.58      
15 A 592 538 150.06      
16 A 369 335 138.24      
17 A 279 254 120.56      
18 A 163 148 2.37      
19 A 118 108 145.13      
20 A 55 50 21.04      
21 A 41 37 7.16      

Unscaled Zero Point Vibrational Energy (zpe) 17694.8 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 16077.5 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 HF/TZVP
ABC
1.10944 0.12277 0.11420

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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