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: CISD/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/LANL2DZ
 hartrees
Energy at 0K-114.036106
Energy at 298.15K-114.037545
HF Energy-113.828195
Nuclear repulsion energy30.458955
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 CISD/LANL2DZ
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 3022 2786 56.70      
2 A1 1696 1563 45.08      
3 A1 1540 1419 19.06      
4 B1 1190 1097 11.44      
5 B2 3106 2863 114.53      
6 B2 1261 1162 8.74      

Unscaled Zero Point Vibrational Energy (zpe) 5907.3 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5445.3 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 CISD/LANL2DZ
ABC
9.45183 1.21571 1.07717

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.698
C2 0.000 0.000 -0.553
H3 0.000 0.941 -1.132
H4 0.000 -0.941 -1.132

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25042.05732.0573
C21.25041.10471.1047
H32.05731.10471.8813
H42.05731.10471.8813

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.624 O1 C2 H4 121.624
H3 C2 H4 116.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability