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: MP2=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-114.350828
Energy at 298.15K-114.352275
HF Energy-113.911261
Nuclear repulsion energy31.309511
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=FULL/6-311+G(3df,2p)
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 2986 2815 66.59 153.38 0.11 0.20
2 A1 1778 1676 70.04 7.48 0.15 0.25
3 A1 1553 1464 10.09 11.03 0.38 0.55
4 B1 1205 1136 6.71 0.18 0.75 0.86
5 B2 3061 2886 89.33 90.12 0.75 0.86
6 B2 1279 1206 9.55 1.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5930.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5590.9 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=FULL/6-311+G(3df,2p)
ABC
9.57871 1.29577 1.14137

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.934 -1.110
H4 0.000 -0.934 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20682.01522.0152
C21.20681.09911.0991
H32.01521.09911.8688
H42.01521.09911.8688

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.770 O1 C2 H4 121.770
H3 C2 H4 116.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability