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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/3-21G

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)/3-21G
 hartrees
Energy at 0K-113.457613
Energy at 298.15K-113.459054
HF Energy-113.218135
Nuclear repulsion energy30.452021
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)/3-21G
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 2906 2771        
2 A1 1693 1614        
3 A1 1522 1452        
4 B1 1178 1123        
5 B2 2960 2823        
6 B2 1280 1221        

Unscaled Zero Point Vibrational Energy (zpe) 5769.4 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5502.2 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)/3-21G
ABC
9.69288 1.20896 1.07489

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.700
C2 0.000 0.000 -0.550
H3 0.000 0.929 -1.149
H4 0.000 -0.929 -1.149

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24932.06902.0690
C21.24931.10551.1055
H32.06901.10551.8578
H42.06901.10551.8578

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.833 O1 C2 H4 122.833
H3 C2 H4 114.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability