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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-114.318013
Energy at 298.15K 
HF Energy-113.911555
Nuclear repulsion energy31.360421
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/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 2957 2820 62.44      
2 A1 1815 1731 88.87      
3 A1 1551 1479 11.95      
4 B1 1205 1149 5.84      
5 B2 3025 2885 93.08      
6 B2 1282 1223 11.71      

Unscaled Zero Point Vibrational Energy (zpe) 5917.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5643.5 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/6-311+G(3df,2p)
ABC
9.52914 1.30219 1.14564

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.674
C2 0.000 0.000 -0.529
H3 0.000 0.937 -1.109
H4 0.000 -0.937 -1.109

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20312.01462.0146
C21.20311.10211.1021
H32.01461.10211.8737
H42.01461.10211.8737

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.781 O1 C2 H4 121.781
H3 C2 H4 116.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability