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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/3-21G
 hartrees
Energy at 0K-113.452900
Energy at 298.15K-113.454345
HF Energy-113.219105
Nuclear repulsion energy30.589275
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 CCSD=FULL/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 A1 2943 2943 28.27      
2 A1 1716 1716 22.81      
3 A1 1557 1557 14.52      
4 B1 1193 1193 5.38      
5 B2 3000 3000 139.98      
6 B2 1294 1294 11.48      

Unscaled Zero Point Vibrational Energy (zpe) 5851.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5851.7 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 CCSD=FULL/3-21G
ABC
9.72802 1.22117 1.08498

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.696
C2 0.000 0.000 -0.547
H3 0.000 0.927 -1.144
H4 0.000 -0.927 -1.144

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24302.06022.0602
C21.24301.10271.1027
H32.06021.10271.8544
H42.06021.10271.8544

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.769 O1 C2 H4 122.769
H3 C2 H4 114.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability