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All results from a given calculation for CH2 (Methylene)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at AM1
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 3277 3125 8.66      
2 A1 732 698 56.62      
3 B2 3423 3264 39.40      

Unscaled Zero Point Vibrational Energy (zpe) 3716.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3543.3 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 AM1
ABC
144.80292 7.88843 7.48090

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.087
H2 0.000 1.030 -0.173
H3 0.000 -1.030 -0.173

Atom - Atom Distances (Å)
  C1 H2 H3
C11.06191.0619
H21.06192.0593
H31.06192.0593

picture of Methylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 151.685
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D*H)

Jump to S1C1
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.124342
HF Energy0.124342
Nuclear repulsion energy8.974016
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 AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 3288 3135 0.00      
2 Σu 3469 3307 84.32      
3 Πu 586i 559i 214.40      
3 Πu 586i 559i 214.40      

Unscaled Zero Point Vibrational Energy (zpe) 2792.0 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2662.2 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 AM1
B
7.48199

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 0.000 1.057
H3 0.000 0.000 -1.057

Atom - Atom Distances (Å)
  C1 H2 H3
C11.05731.0573
H21.05732.1145
H31.05732.1145

picture of Methylene state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability