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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-114.220393
Energy at 298.15K-114.221836
HF Energy-113.883685
Nuclear repulsion energy30.909897
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/daug-cc-pVDZ
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 2972 2972 71.27 183.35 0.09 0.17
2 A1 1728 1728 66.80 6.60 0.13 0.24
3 A1 1527 1527 9.71 11.92 0.32 0.49
4 B1 1189 1189 6.97 0.38 0.75 0.86
5 B2 3058 3058 97.02 96.00 0.75 0.86
6 B2 1253 1253 9.55 1.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5863.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5863.3 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/daug-cc-pVDZ
ABC
9.35691 1.26235 1.11229

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.685
C2 0.000 0.000 -0.539
H3 0.000 0.945 -1.122
H4 0.000 -0.945 -1.122

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22332.03942.0394
C21.22331.11111.1111
H32.03941.11111.8908
H42.03941.11111.8908

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.693 O1 C2 H4 121.693
H3 C2 H4 116.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability