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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-114.207674
Energy at 298.15K 
HF Energy-113.885457
Nuclear repulsion energy31.230437
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 CISD/daug-cc-pVDZ
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 3011 3011 61.55      
2 A1 1841 1841 101.40      
3 A1 1560 1560 11.21      
4 B1 1226 1226 5.74      
5 B2 3092 3092 93.54      
6 B2 1285 1285 13.77      

Unscaled Zero Point Vibrational Energy (zpe) 6007.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6007.2 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 CISD/daug-cc-pVDZ
ABC
9.42734 1.29205 1.13631

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.531
H3 0.000 0.942 -1.114
H4 0.000 -0.942 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20762.02362.0236
C21.20761.10791.1079
H32.02361.10791.8838
H42.02361.10791.8838

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.774 O1 C2 H4 121.774
H3 C2 H4 116.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability