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

using model chemistry: HF_cp_opt/3-21G

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/3-21G
 hartrees
Energy at 0K-188.814940
Energy at 298.15K-188.817567
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/3-21G
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 3928 3557 83.59      
2 A 3795 3437 120.39      
3 A 3256 2949 96.11      
4 A 3177 2877 20.17      
5 A 1911 1731 92.66      
6 A 1832 1659 89.52      
7 A 1689 1529 23.30      
8 A 1378 1248 19.08      
9 A 1344 1217 4.66      
10 A 533 482 286.33      
11 A 325 294 123.66      
12 A 156 141 13.73      
13 A 111 101 9.98      
14 A 83 75 148.06      
15 A 35 32 28.68      

Unscaled Zero Point Vibrational Energy (zpe) 11775.8 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10664.1 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/3-21G
ABC
2.39743 0.12151 0.11565

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF_cp_opt/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.206 -0.035 -0.000
O2 2.148 0.199 -0.000
O3 -0.774 -0.465 -0.000
H4 2.653 -0.624 0.000
C5 -1.740 0.261 0.000
H6 -1.655 1.340 0.000
H7 -2.752 -0.124 0.000

Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H10.96972.02651.56172.96173.17463.9591
O20.96972.99590.96593.88843.96994.9097
O32.02652.99593.43021.20912.00882.0071
H41.56170.96593.43024.48144.73435.4275
C52.96173.88841.20914.48141.08211.0820
H63.17463.96992.00884.73431.08211.8289
H73.95914.90972.00715.42751.08201.8289

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 107.569 H1 O3 C5 130.813
O2 H1 O3 178.291 O3 C5 H6 122.402
O3 C5 H7 122.235 H6 C5 H7 115.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability