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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	-39.069086
Energy at 298.15K	-39.068903
HF Energy	-38.937832
Nuclear repulsion energy	6.210924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3070	0.94
2	A₁	1141	1083	8.34
3	B₂	3446	3272	0.64

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.981	-0.319
H3	-0.981	-0.319

	C1	H2	H3
C1		1.0688	1.0688
H2	1.0688		1.9617
H3	1.0688	1.9617

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/cc-pVTZ

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	-39.058830
Energy at 298.15K
HF Energy	-38.925888
Nuclear repulsion energy	6.248878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3306	3139	0.00
2	Σ_u	3622	3439	71.93
3	Π_u	1074i	1019i	109.97
3	Π_u	1074i	1019i	109.97

	hartrees
Energy at 0K	-39.043882
Energy at 298.15K	-39.043720
HF Energy	-38.892498
Nuclear repulsion energy	6.087960

	C1	H2	H3
C1		1.0585	1.0585
H2	1.0585		2.1171
H3	1.0585	2.1171

	C1	H2	H3
C1		1.0989	1.0989
H2	1.0989		1.7116
H3	1.0989	1.7116

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/cc-pVTZ

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)