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All results from a given calculation for H2OH2CO (water formaldehyde dimer)

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2_cp_opt/6-311+G(3df,2pd)
 hartrees
Energy at 0K-190.640406
Energy at 298.15K-190.643262
Nuclear repulsion energy 
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_cp_opt/6-311+G(3df,2pd)
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 3963 3765 118.47      
2 A 3783 3594 175.04      
3 A 3090 2936 50.31      
4 A 2996 2846 54.16      
5 A 1759 1671 51.38      
6 A 1645 1562 87.82      
7 A 1547 1470 22.28      
8 A 1285 1220 7.97      
9 A 1212 1151 6.88      
10 A 492 467 84.49      
11 A 356 338 114.20      
12 A 178 169 32.32      
13 A 169 161 0.52      
14 A 107 102 43.11      
15 A 73 70 147.84      

Unscaled Zero Point Vibrational Energy (zpe) 11326.9 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 10760.5 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 MP2_cp_opt/6-311+G(3df,2pd)
ABC
1.28849 0.16724 0.14803

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/6-311+G(3df,2pd)

Point Group is C1

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