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

using model chemistry: HF_cp_opt/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF_cp_opt/6-31G*
 hartrees
Energy at 0K-189.883453
Energy at 298.15K-189.886109
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 HF_cp_opt/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 4169 3746 123.39      
2 A 4040 3630 106.92      
3 A 3265 2933 98.03      
4 A 3181 2858 43.98      
5 A 2013 1808 153.85      
6 A 1850 1663 114.50      
7 A 1677 1507 15.91      
8 A 1388 1247 21.45      
9 A 1345 1208 0.61      
10 A 473 425 192.24      
11 A 337 303 125.54      
12 A 161 145 26.78      
13 A 146 131 0.96      
14 A 65 59 165.62      
15 A 55 49 48.77      

Unscaled Zero Point Vibrational Energy (zpe) 12082.3 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10856.0 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 HF_cp_opt/6-31G*
ABC
1.42568 0.14745 0.13363

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.153 -0.344 -0.000
O2 1.942 0.185 -0.000
O3 -0.936 -0.651 -0.000
H4 2.662 -0.429 0.001
C5 -1.424 0.432 0.000
H6 -0.819 1.338 0.000
H7 -2.505 0.572 -0.000

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.95092.11071.51202.69092.59133.7707
O20.95092.99730.94663.37562.99224.4644
O32.11072.99733.60471.18801.99221.9901
H41.51200.94663.60474.17603.90405.2635
C52.69093.37561.18804.17601.08941.0901
H62.59132.99221.99223.90401.08941.8515
H73.77074.46441.99015.26351.09011.8515

picture of water formaldehyde dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H4 105.657 H1 O3 C5 105.905
O2 H1 O3 154.545 O3 C5 H6 121.983
O3 C5 H7 121.704 H6 C5 H7 116.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability