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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)/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 CCSD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-114.333297
Energy at 298.15K-114.334740
HF Energy-113.911018
Nuclear repulsion energy31.255803
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 CCSD(T)/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 2934 2895        
2 A1 1780 1757        
3 A1 1538 1518        
4 B1 1184 1168        
5 B2 3003 2964        
6 B2 1270 1253        

Unscaled Zero Point Vibrational Energy (zpe) 5853.9 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 5777.2 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 CCSD(T)/6-311+G(3df,2p)
ABC
9.49627 1.29275 1.13785

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.531
H3 0.000 0.938 -1.112
H4 0.000 -0.938 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20782.02012.0201
C21.20781.10381.1038
H32.02011.10381.8769
H42.02011.10381.8769

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.764 O1 C2 H4 121.764
H3 C2 H4 116.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability