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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-113.449783
Energy at 298.15K-113.451227
HF Energy-113.219084
Nuclear repulsion energy30.586112
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/3-21G*
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 2943 2775 28.30      
2 A1 1716 1618 22.77      
3 A1 1557 1468 14.53      
4 B1 1193 1125 5.38      
5 B2 2999 2828 140.14      
6 B2 1293 1220 11.49      

Unscaled Zero Point Vibrational Energy (zpe) 5850.2 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5517.3 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/3-21G*
ABC
9.72609 1.22092 1.08475

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.696
C2 0.000 0.000 -0.547
H3 0.000 0.927 -1.144
H4 0.000 -0.927 -1.144

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24312.06052.0605
C21.24311.10281.1028
H32.06051.10281.8546
H42.06051.10281.8546

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.771 O1 C2 H4 122.771
H3 C2 H4 114.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability