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All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: B3LYP/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 B3LYP/TZVP
 hartrees
Energy at 0K-192.240877
Energy at 298.15K-192.246023
HF Energy-192.240877
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy78.519758
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 B3LYP/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' 3792 3661 9.36      
2 A' 3690 3563 391.81      
3 A' 3096 2989 47.74      
4 A' 2975 2873 77.94      
5 A' 1611 1555 69.90      
6 A' 1509 1457 2.38      
7 A' 1488 1436 9.84      
8 A' 1419 1369 37.19      
9 A' 1114 1076 16.76      
10 A' 1060 1023 103.53      
11 A' 247 238 234.68      
12 A' 179 173 21.06      
13 A' 75 73 39.11      
14 A" 3898 3763 70.25      
15 A" 3013 2909 85.10      
16 A" 1490 1439 1.24      
17 A" 1171 1131 0.39      
18 A" 690 666 162.84      
19 A" 191 184 1.46      
20 A" 83 80 20.99      
21 A" 56 54 39.83      

Unscaled Zero Point Vibrational Energy (zpe) 16423.2 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15855.0 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 B3LYP/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

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