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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: SVWN/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at SVWN/TZVP
 hartrees
Energy at 0K-113.947032
Energy at 298.15K-113.948468
HF Energy-113.947032
Nuclear repulsion energy31.303742
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 SVWN/TZVP
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 2787 2755 66.41      
2 A1 1820 1799 109.82      
3 A1 1483 1466 7.30      
4 B1 1160 1147 4.72      
5 B2 2839 2806 147.67      
6 B2 1228 1214 6.43      

Unscaled Zero Point Vibrational Energy (zpe) 5658.4 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 5593.4 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 SVWN/TZVP
ABC
9.26462 1.30357 1.14278

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.674
C2 0.000 0.000 -0.525
H3 0.000 0.950 -1.119
H4 0.000 -0.950 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19892.02942.0294
C21.19891.12071.1207
H32.02941.12071.9002
H42.02941.12071.9002

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.028 O1 C2 H4 122.028
H3 C2 H4 115.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability