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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-114.375813
Energy at 298.15K-114.377256
HF Energy-113.913782
Nuclear repulsion energy31.301409
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(T)=FULL/aug-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 2958 2851        
2 A1 1780 1715        
3 A1 1539 1483        
4 B1 1188 1145        
5 B2 2991 2882        
6 B2 1263 1217        

Unscaled Zero Point Vibrational Energy (zpe) 5859.6 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5646.9 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(T)=FULL/aug-cc-pVTZ
ABC
9.58247 1.29492 1.14076

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.934 -1.110
H4 0.000 -0.934 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20732.01562.0156
C21.20731.09891.0989
H32.01561.09891.8685
H42.01561.09891.8685

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.776 O1 C2 H4 121.776
H3 C2 H4 116.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability