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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	-38.885517
Energy at 298.15K	-38.885311
HF Energy	-38.885517
Nuclear repulsion energy	6.076798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3019	2.11
2	A₁	995	975	17.11
3	B₂	3335	3267	0.62

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	1.011	-0.309
H3	-1.011	-0.309

	C1	H2	H3
C1		1.0920	1.0920
H2	1.0920		2.0222
H3	1.0920	2.0222

All results from a given calculation for CH₂ (Methylene)

using model chemistry: LSDA/6-31G

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	-38.878993
Energy at 298.15K
HF Energy	-38.878993
Nuclear repulsion energy	6.121839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3165	3101	0.00
2	Σ_u	3506	3435	26.05
3	Π_u	848i	831i	144.82
3	Π_u	848i	831i	144.82

	hartrees
Energy at 0K	-38.852545
Energy at 298.15K	-38.852379
HF Energy	-38.852545
Nuclear repulsion energy	5.852162

Number	Element	Mulliken
1	C	-0.323
2	H	0.162
3	H	0.162

	x	y	z	Total
	0.000	0.000	-0.725	0.725
CHELPG
AIM
ESP

<r²>	6.704
(<r²>)^1/2	2.589

	C1	H2	H3
C1		1.0805	1.0805
H2	1.0805		2.1610
H3	1.0805	2.1610

All results from a given calculation for CH2 (Methylene)

using model chemistry: LSDA/6-31G

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)