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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-114.443087
Energy at 298.15K-114.444534
HF Energy-114.320050
Nuclear repulsion energy31.298261
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 B2PLYP=FULL/6-311G**
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 2918 2918 64.74 177.89 0.17 0.28
2 A1 1802 1802 91.51 3.49 0.57 0.72
3 A1 1554 1554 7.97 14.30 0.60 0.75
4 B1 1210 1210 2.53 1.38 0.75 0.86
5 B2 2973 2973 160.97 98.72 0.75 0.86
6 B2 1281 1281 14.24 4.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5868.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5868.6 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 B2PLYP=FULL/6-311G**
ABC
9.54289 1.29542 1.14059

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.528
H3 0.000 0.936 -1.119
H4 0.000 -0.936 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20412.02402.0240
C21.20411.10671.1067
H32.02401.10671.8723
H42.02401.10671.8723

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.234 O1 C2 H4 122.234
H3 C2 H4 115.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability