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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-114.402324
Energy at 298.15K-114.403771
HF Energy-113.920822
Nuclear repulsion energy31.349102
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-pVQZ
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 2985 2857 65.04 171.14 0.11 0.21
2 A1 1779 1703 67.00 3.66 0.33 0.50
3 A1 1554 1488 9.84 11.80 0.41 0.58
4 B1 1211 1159 4.90 0.61 0.75 0.86
5 B2 3061 2930 96.33 87.69 0.75 0.86
6 B2 1283 1228 10.09 2.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5936.7 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5682.0 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-pVQZ
ABC
9.62264 1.29850 1.14411

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.675
C2 0.000 0.000 -0.531
H3 0.000 0.932 -1.108
H4 0.000 -0.932 -1.108

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20572.01222.0122
C21.20571.09671.0967
H32.01221.09671.8645
H42.01221.09671.8645

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.779 O1 C2 H4 121.779
H3 C2 H4 116.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability