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

using model chemistry: HF_cp/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/6-31G*
 hartrees
Energy at 0K-189.882990
Energy at 298.15K-189.875808
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/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 4167 3744 118.29      
2 A 4045 3634 85.36      
3 A 3280 2947 73.03      
4 A 3187 2864 54.16      
5 A 2007 1803 150.99      
6 A 1847 1659 101.81      
7 A 1673 1503 15.75      
8 A 1388 1247 16.97      
9 A 1350 1213 0.77      
10 A 524 471 246.88      
11 A 305 274 115.42      
12 A 191 171 27.62      
13 A 174 156 32.01      
14 A 132 119 123.06      
15 A 116 104 46.36      

Unscaled Zero Point Vibrational Energy (zpe) 12192.0 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10954.5 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 HF/6-31G*
ABC
1.31149 0.15946 0.14338

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.127 -0.443 -0.131
O2 1.878 0.138 -0.077
O3 -0.964 -0.666 -0.007
H4 2.409 -0.198 0.631
C5 -1.313 0.471 0.019
H6 -0.597 1.290 0.022
H7 -2.368 0.742 0.042

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.95082.10711.51122.60992.45013.6952
O20.95082.95430.94703.20892.73164.2902
O32.10712.95433.46501.18891.99021.9888
H41.51120.94703.46503.83043.40914.9043
C52.60993.20891.18893.83041.08781.0902
H62.45012.73161.99023.40911.08781.8539
H73.69524.29021.98884.90431.09021.8539

picture of water formaldehyde dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.470      
2 O -0.913      
3 O -0.450      
4 H 0.430      
5 C 0.131      
6 H 0.178      
7 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.490 0.994 1.309 2.219
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 77.826
(<r2>)1/2 8.822