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: QCISD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-31+G**
 hartrees
Energy at 0K-114.216737
Energy at 298.15K-114.218181
HF Energy-113.871970
Nuclear repulsion energy30.985950
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 QCISD(T)/6-31+G**
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 2999 2816        
2 A1 1770 1662        
3 A1 1560 1465        
4 B1 1188 1116        
5 B2 3075 2888        
6 B2 1276 1198        

Unscaled Zero Point Vibrational Energy (zpe) 5933.8 cm-1
Scaled (by 0.939) Zero Point Vibrational Energy (zpe) 5571.8 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 QCISD(T)/6-31+G**
ABC
9.54514 1.26459 1.11665

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.539
H3 0.000 0.936 -1.119
H4 0.000 -0.936 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22312.03132.0313
C21.22311.10101.1010
H32.03131.10101.8721
H42.03131.10101.8721

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.767 O1 C2 H4 121.767
H3 C2 H4 116.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability