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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-114.200513
Energy at 298.15K-114.201960
HF Energy-113.872055
Nuclear repulsion energy31.009232
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/6-31+G**
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 3042 2857 59.57 150.00 0.16 0.27
2 A1 1765 1657 68.49 3.82 0.17 0.30
3 A1 1572 1477 6.53 16.89 0.47 0.64
4 B1 1212 1138 5.39 1.47 0.75 0.86
5 B2 3126 2936 104.21 97.21 0.75 0.86
6 B2 1284 1206 7.97 3.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6000.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5635.7 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/6-31+G**
ABC
9.59832 1.26549 1.11808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.539
H3 0.000 0.933 -1.117
H4 0.000 -0.933 -1.117

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22322.02812.0281
C21.22321.09761.0976
H32.02811.09761.8669
H42.02811.09761.8669

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.738 O1 C2 H4 121.738
H3 C2 H4 116.524
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability