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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-190.953676
Energy at 298.15K-190.956499
Counterpoise corrected energy-190.953135
CP Energy at 298.15K-190.955902
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy68.483271
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/6-31+G**
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 3905 3765 105.03      
2 A 3704 3571 228.04      
3 A 3033 2925 66.21      
4 A 2948 2842 57.72      
5 A 1801 1737 103.08      
6 A 1622 1564 106.76      
7 A 1532 1477 20.04      
8 A 1270 1224 7.95      
9 A 1204 1161 5.69      
10 A 521 502 132.17      
11 A 371 358 142.47      
12 A 190 183 29.83      
13 A 177 170 0.04      
14 A 73 71 53.05      
15 A 55 53 178.65      

Unscaled Zero Point Vibrational Energy (zpe) 11202.3 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 10801.2 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/6-31+G**
ABC
1.33348 0.16366 0.14577

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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