return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2_cp/6-311+G(3df,2pd)

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/6-311+G(3df,2pd)
 hartrees
Energy at 0K-190.639228
Energy at 298.15K-190.632090
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 MP2/6-311+G(3df,2pd)
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 3961 3763 117.48      
2 A 3768 3579 213.86      
3 A 3093 2938 49.09      
4 A 2998 2848 53.93      
5 A 1757 1670 50.51      
6 A 1649 1567 85.72      
7 A 1546 1469 22.48      
8 A 1284 1220 8.11      
9 A 1212 1152 6.72      
10 A 532 506 83.37      
11 A 372 354 114.33      
12 A 192 182 31.96      
13 A 181 172 0.36      
14 A 106 101 43.69      
15 A 66 63 144.51      

Unscaled Zero Point Vibrational Energy (zpe) 11358.8 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 10790.9 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 MP2/6-311+G(3df,2pd)
ABC
1.29446 0.17092 0.15099

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2pd)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.042 -0.428 -0.000
O2 1.795 0.176 -0.001
O3 -0.918 -0.683 -0.000
H4 2.567 -0.391 0.005
C5 -1.285 0.473 0.000
H6 -0.563 1.301 0.001
H7 -2.353 0.729 -0.000

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.96591.97601.52532.49542.35903.5866
O20.96592.84570.95753.09452.61284.1848
O31.97602.84573.49661.21332.01482.0133
H41.52530.95753.49663.94753.55775.0455
C52.49543.09451.21333.94751.09771.0981
H62.35902.61282.01483.55771.09771.8787
H73.58664.18482.01335.04551.09811.8787

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