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 H2CO (Formaldehyde)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-114.261625
Energy at 298.15K 
HF Energy-113.894790
Nuclear repulsion energy31.425320
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 MP3=FULL/6-311G*
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 2982 2982 46.60      
2 A1 1878 1878 83.57      
3 A1 1583 1583 6.62      
4 B1 1210 1210 4.35      
5 B2 3058 3058 124.01      
6 B2 1308 1308 16.42      

Unscaled Zero Point Vibrational Energy (zpe) 6008.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6008.8 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 MP3=FULL/6-311G*
ABC
9.50188 1.30938 1.15080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.527
H3 0.000 0.938 -1.109
H4 0.000 -0.938 -1.109

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19892.01322.0132
C21.19891.10421.1042
H32.01321.10421.8764
H42.01321.10421.8764

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.831 O1 C2 H4 121.831
H3 C2 H4 116.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability