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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/LANL2DZ

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(T)=FULL/LANL2DZ
 hartrees
Energy at 0K-114.059666
Energy at 298.15K-114.061094
HF Energy-113.826051
Nuclear repulsion energy30.161196
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(T)=FULL/LANL2DZ
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 2940 2940        
2 A1 1621 1621        
3 A1 1480 1480        
4 B1 1144 1144        
5 B2 3026 3026        
6 B2 1228 1228        

Unscaled Zero Point Vibrational Energy (zpe) 5718.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5718.8 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 CCSD(T)=FULL/LANL2DZ
ABC
9.32582 1.19051 1.05573

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.705
C2 0.000 0.000 -0.559
H3 0.000 0.947 -1.141
H4 0.000 -0.947 -1.141

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26442.07512.0751
C21.26441.11161.1116
H32.07511.11161.8940
H42.07511.11161.8940

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.576 O1 C2 H4 121.576
H3 C2 H4 116.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability