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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-114.318766
Energy at 298.15K 
HF Energy-113.911791
Nuclear repulsion energy31.329328
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 QCISD/cc-pVTZ
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 2953 2821 58.92      
2 A1 1816 1735 81.02      
3 A1 1557 1487 10.57      
4 B1 1213 1159 3.79      
5 B2 3018 2884 113.82      
6 B2 1287 1230 12.81      

Unscaled Zero Point Vibrational Energy (zpe) 5921.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5658.0 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 QCISD/cc-pVTZ
ABC
9.56715 1.29799 1.14293

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

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 -0.530
H3 0.000 0.935 -1.112
H4 0.000 -0.935 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20472.01702.0170
C21.20471.10161.1016
H32.01701.10161.8699
H42.01701.10161.8699

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.923 O1 C2 H4 121.923
H3 C2 H4 116.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability