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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pCVTZ
 hartrees
Energy at 0K-114.321770
Energy at 298.15K 
HF Energy-113.912531
Nuclear repulsion energy31.380719
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 CCSD/cc-pCVTZ
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 2958 2958 54.94      
2 A1 1829 1829 79.23      
3 A1 1560 1560 9.76      
4 B1 1215 1215 4.05      
5 B2 3026 3026 106.52      
6 B2 1290 1290 13.25      

Unscaled Zero Point Vibrational Energy (zpe) 5939.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5939.0 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 CCSD/cc-pCVTZ
ABC
9.56808 1.30310 1.14690

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.674
C2 0.000 0.000 -0.528
H3 0.000 0.935 -1.110
H4 0.000 -0.935 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20232.01402.0140
C21.20231.10101.1010
H32.01401.10101.8699
H42.01401.10101.8699

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.881 O1 C2 H4 121.881
H3 C2 H4 116.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability