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

	hartrees
Energy at 0K	-38.922940
Energy at 298.15K	-38.922771
HF Energy	-38.922940
Nuclear repulsion energy	6.198987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	2822	0.02
2	A₁	1308	1119	2.50
3	B₂	3507	3001	3.31

Atom	y (Å)	z (Å)
C1	0.000	0.114
H2	0.969	-0.343
H3	-0.969	-0.343

	C1	H2	H3
C1		1.0716	1.0716
H2	1.0716		1.9380
H3	1.0716	1.9380

All results from a given calculation for CH₂ (Methylene)

using model chemistry: ROHF/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

	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	-38.899876
Energy at 298.15K
HF Energy	-38.899876
Nuclear repulsion energy	6.259207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3420	2927	0.00
2	Σ_u	3764	3221	68.80
3	Π_u	1442i	1234i	187.19
3	Π_u	1442i	1234i	187.19

Number	Element	Mulliken
1	C	-0.284
2	H	0.142
3	H	0.142

	x	y	z	Total
	0.000	0.000	-0.635	0.635
CHELPG
AIM
ESP

<r²>	6.761
(<r²>)^1/2	2.600

	C1	H2	H3
C1		1.0568	1.0568
H2	1.0568		2.1136
H3	1.0568	2.1136

All results from a given calculation for CH2 (Methylene)

using model chemistry: ROHF/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

All results from a given calculation for CH₂ (Methylene)