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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
1	2	no	D*H	³Σ_g
2	1	yes	C2V	¹A₁

	hartrees
Energy at 0K	-39.036300
Energy at 298.15K	-39.036119
HF Energy	-38.937601
Nuclear repulsion energy	6.178838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3057	0.47
2	A₁	1164	1103	5.41
3	B₂	3456	3276	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.983	-0.325
H3	-0.983	-0.325

	C1	H2	H3
C1		1.0745	1.0745
H2	1.0745		1.9668
H3	1.0745	1.9668

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2/TZVP

States and conformations

State 1 (³B₁) , Conformer 1 (C2V)

State 1 (³Σ_g) , Conformer 2 (D*H)

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 () , Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-39.024814
Energy at 298.15K
HF Energy	-38.925874
Nuclear repulsion energy	6.225194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3301	3129	0.00
2	Σ_u	3648	3458	69.78
3	Π_u	1140i	1081i	146.83
3	Π_u	1140i	1081i	146.83

	hartrees
Energy at 0K	-39.007209
Energy at 298.15K	-39.007045
HF Energy	-38.890707
Nuclear repulsion energy	6.054954

	C1	H2	H3
C1		1.0626	1.0626
H2	1.0626		2.1251
H3	1.0626	2.1251

	C1	H2	H3
C1		1.1051	1.1051
H2	1.1051		1.7152
H3	1.1051	1.7152

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2/TZVP

States and conformations

State 1 (3B1) , Conformer 1 (C2V)

State 1 (3Σg) , Conformer 2 (D*H)

State 2 (1A1) , Conformer 1 (C2V)

State 2 () , Conformer 2 ()

All results from a given calculation for CH₂ (Methylene)

State 1 (³B₁) , Conformer 1 (C2V)

State 1 (³Σ_g) , Conformer 2 (D*H)

State 2 (¹A₁) , Conformer 1 (C2V)