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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-114.389521
Energy at 298.15K-114.390967
HF Energy-114.285986
Nuclear repulsion energy31.159745
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/6-31G*
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 2970 2816 55.09 152.19 0.17 0.29
2 A1 1823 1729 82.42 1.92 0.35 0.52
3 A1 1576 1495 6.81 16.01 0.59 0.74
4 B1 1208 1146 1.69 2.14 0.75 0.86
5 B2 3028 2872 154.81 75.65 0.75 0.86
6 B2 1289 1223 11.54 7.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5946.9 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5640.0 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 B2PLYP=FULL/6-31G*
ABC
9.57335 1.28088 1.12973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.680
C2 0.000 0.000 -0.532
H3 0.000 0.935 -1.123
H4 0.000 -0.935 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21162.03062.0306
C21.21161.10591.1059
H32.03061.10591.8693
H42.03061.10591.8693

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.311 O1 C2 H4 122.311
H3 C2 H4 115.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability