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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	no	C2V	¹A₁

	hartrees
Energy at 0K	-38.874695
Energy at 298.15K	-38.874510
HF Energy	-38.856706
Nuclear repulsion energy	6.150941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3159	1.19
2	A₁	1139	1139	5.26
3	B₂	3388	3388	2.81

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.987	-0.328
H3	-0.987	-0.328

	C1	H2	H3
C1		1.0794	1.0794
H2	1.0794		1.9739
H3	1.0794	1.9739

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULL/3-21G*

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	-38.864216
Energy at 298.15K
HF Energy	-38.846524
Nuclear repulsion energy	6.196557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3230	3230	0.00
2	Σ_u	3576	3576	29.65
3	Π_u	1035i	1035i	147.56
3	Π_u	1035i	1035i	147.56

	hartrees
Energy at 0K	-38.842411
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0675	1.0675
H2	1.0675		2.1350
H3	1.0675	2.1350

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULL/3-21G*

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)