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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

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(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-114.245278
Energy at 298.15K-114.246718
HF Energy-113.883220
Nuclear repulsion energy30.908693
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(TQ)/aug-cc-pVDZ
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 2937 2937        
2 A1 1743 1743        
3 A1 1518 1518        
4 B1 1165 1165        
5 B2 3015 3015        
6 B2 1247 1247        

Unscaled Zero Point Vibrational Energy (zpe) 5812.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5812.5 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(TQ)/aug-cc-pVDZ
ABC
9.28646 1.26424 1.11275

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.538
H3 0.000 0.949 -1.123
H4 0.000 -0.949 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22202.04102.0410
C21.22201.11481.1148
H32.04101.11481.8980
H42.04101.11481.8980

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.648 O1 C2 H4 121.648
H3 C2 H4 116.703
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability