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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-114.248236
Energy at 298.15K-114.249685
HF Energy-113.908362
Nuclear repulsion energy31.184242
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/TZVP
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 2992 2836 61.69 176.23 0.15 0.27
2 A1 1768 1676 64.94 2.81 0.36 0.52
3 A1 1579 1497 8.49 15.35 0.52 0.68
4 B1 1221 1157 3.12 2.23 0.75 0.86
5 B2 3066 2907 123.56 90.95 0.75 0.86
6 B2 1297 1230 9.54 4.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5961.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5650.8 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 MP2/TZVP
ABC
9.58387 1.28314 1.13163

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 -0.534
H3 0.000 0.934 -1.116
H4 0.000 -0.934 -1.116

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21262.02332.0233
C21.21261.10071.1007
H32.02331.10071.8683
H42.02331.10071.8683

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.929 O1 C2 H4 121.929
H3 C2 H4 116.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability