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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-114.201668
Energy at 298.15K 
HF Energy-113.873084
Nuclear repulsion energy31.179438
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 CCD/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 3037 2862 50.76      
2 A1 1839 1733 79.75      
3 A1 1585 1493 4.86      
4 B1 1216 1145 4.81      
5 B2 3119 2939 98.82      
6 B2 1297 1222 11.67      

Unscaled Zero Point Vibrational Energy (zpe) 6045.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5697.1 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 CCD/6-31+G**
ABC
9.58548 1.28267 1.13129

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.535
H3 0.000 0.934 -1.113
H4 0.000 -0.934 -1.113

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21392.02072.0207
C21.21391.09841.0984
H32.02071.09841.8682
H42.02071.09841.8682

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.748 O1 C2 H4 121.748
H3 C2 H4 116.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability