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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pCVTZ
 hartrees
Energy at 0K-114.411917
Energy at 298.15K 
HF Energy-113.912041
Nuclear repulsion energy31.287074
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 MP2=FULL/cc-pCVTZ
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 2974 2828 62.69      
2 A1 1779 1692 62.12      
3 A1 1555 1479 8.42      
4 B1 1211 1151 4.16      
5 B2 3047 2898 110.81      
6 B2 1283 1220 10.59      

Unscaled Zero Point Vibrational Energy (zpe) 5923.8 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 5634.1 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 MP2=FULL/cc-pCVTZ
ABC
9.60386 1.29280 1.13942

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

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 0.933 -1.112
H4 0.000 -0.933 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20782.01772.0177
C21.20781.09931.0993
H32.01771.09931.8664
H42.01771.09931.8664

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.912 O1 C2 H4 121.912
H3 C2 H4 116.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability