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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/6-311+G(3df,2pd)

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(T)/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.336545
Energy at 298.15K-114.337987
HF Energy-113.911216
Nuclear repulsion energy31.244975
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(T)/6-311+G(3df,2pd)
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 2925 2925        
2 A1 1776 1776        
3 A1 1534 1534        
4 B1 1182 1182        
5 B2 2995 2995        
6 B2 1265 1265        

Unscaled Zero Point Vibrational Energy (zpe) 5838.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5838.1 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(T)/6-311+G(3df,2pd)
ABC
9.49568 1.29169 1.13702

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2pd)

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 -0.532
H3 0.000 0.938 -1.112
H4 0.000 -0.938 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20842.02042.0204
C21.20841.10371.1037
H32.02041.10371.8770
H42.02041.10371.8770

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.751 O1 C2 H4 121.751
H3 C2 H4 116.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability