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All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 1A
Energy calculated at G2
 hartrees
Energy at 0K-265.851746
Energy at 298.15K-265.855712
Nuclear repulsion energy117.317047
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/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 4182 3940 93.76      
2 A 4067 3832 26.42      
3 A 4040 3806 113.57      
4 A 3360 3166 17.98      
5 A 2033 1916 449.62      
6 A 1830 1724 111.94      
7 A 1551 1461 16.87      
8 A 1425 1342 11.71      
9 A 1262 1190 320.40      
10 A 1203 1134 1.20      
11 A 710 669 211.53      
12 A 693 653 63.52      
13 A 378 356 234.86      
14 A 216 204 144.87      
15 A 134 127 92.56      
16 A 119 112 6.91      
17 A 88 83 32.30      
18 A 64 61 9.61      

Unscaled Zero Point Vibrational Energy (zpe) 13677.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12886.7 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=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability