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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-114.295214
Energy at 298.15K 
HF Energy-113.909161
Nuclear repulsion energy31.331097
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=FULL/TZVP
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 2981 2825 54.95      
2 A1 1822 1727 82.56      
3 A1 1587 1504 8.71      
4 B1 1218 1154 2.51      
5 B2 3051 2891 117.95      
6 B2 1306 1237 12.46      

Unscaled Zero Point Vibrational Energy (zpe) 5982.8 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5668.7 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 CCSD=FULL/TZVP
ABC
9.58549 1.29767 1.14294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

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 0.934 -1.112
H4 0.000 -0.934 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20502.01642.0164
C21.20501.10051.1005
H32.01641.10051.8682
H42.01641.10051.8682

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.924 O1 C2 H4 121.924
H3 C2 H4 116.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability