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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/STO-3G
 hartrees
Energy at 0K-112.502965
Energy at 298.15K-112.504360
HF Energy-112.348181
Nuclear repulsion energy29.970114
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 MP4=FULL/STO-3G
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 3163 3163        
2 A1 1789 1789        
3 A1 1582 1582        
4 B1 1084 1084        
5 B2 3287 3287        
6 B2 1268 1268        

Unscaled Zero Point Vibrational Energy (zpe) 6086.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6086.8 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 MP4=FULL/STO-3G
ABC
9.37230 1.17138 1.04124

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.711
C2 0.000 0.000 -0.556
H3 0.000 0.945 -1.174
H4 0.000 -0.945 -1.174

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26712.10802.1080
C21.26711.12851.1285
H32.10801.12851.8893
H42.10801.12851.8893

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 123.166 O1 C2 H4 123.166
H3 C2 H4 113.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability