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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pCVTZ
 hartrees
Energy at 0K-114.330984
Energy at 298.15K 
HF Energy-113.914352
Nuclear repulsion energy31.315745
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/aug-cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2955 2955 61.66      
2 A1 1803 1803 87.47      
3 A1 1544 1544 12.65      
4 B1 1203 1203 6.19      
5 B2 3025 3025 90.60      
6 B2 1276 1276 11.43      

Unscaled Zero Point Vibrational Energy (zpe) 5902.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5902.8 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/aug-cc-pCVTZ
ABC
9.53266 1.29766 1.14218

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

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 0.937 -1.110
H4 0.000 -0.937 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20572.01592.0159
C21.20571.10141.1014
H32.01591.10141.8733
H42.01591.10141.8733

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.738 O1 C2 H4 121.738
H3 C2 H4 116.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability