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

using model chemistry: MP2_cp/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 MP2_cp/6-31+G**
 hartrees
Energy at 0K-190.432104
Energy at 298.15K-190.424857
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 MP2/6-31+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 3981 3744 126.49      
2 A 3785 3560 149.14      
3 A 3168 2980 55.57      
4 A 3067 2885 49.40      
5 A 1749 1645 47.30      
6 A 1641 1544 111.40      
7 A 1565 1472 22.47      
8 A 1293 1216 6.58      
9 A 1220 1148 7.02      
10 A 509 478 135.58      
11 A 360 339 142.93      
12 A 189 178 30.07      
13 A 168 158 1.79      
14 A 102 96 53.70      
15 A 51 48 188.58      

Unscaled Zero Point Vibrational Energy (zpe) 11423.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10745.0 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 MP2/6-31+G**
ABC
1.26819 0.16766 0.14808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.072 -0.455 -0.000
O2 -1.809 0.175 -0.000
O3 0.929 -0.690 -0.000
H4 -2.613 -0.354 0.001
C5 1.298 0.482 0.000
H6 0.576 1.306 0.000
H7 2.364 0.738 -0.000

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.96972.01461.54482.54772.41083.6367
O20.96972.87180.96243.12232.63954.2112
O32.01462.87183.55811.22852.02702.0246
H41.54480.96243.55813.99943.59505.0956
C52.54773.12231.22853.99941.09581.0965
H62.41082.63952.02703.59501.09581.8763
H73.63674.21122.02465.09561.09651.8763

picture of water formaldehyde dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability