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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	-39.140500
Energy at 298.15K	-39.140299
HF Energy	-39.140500
Nuclear repulsion energy	6.129120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3026	0.09
2	A₁	1015	1002	12.37
3	B₂	3305	3262	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.101
H2	1.004	-0.304
H3	-1.004	-0.304

	C1	H2	H3
C1		1.0826	1.0826
H2	1.0826		2.0077
H3	1.0826	2.0077

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-39.133899
Energy at 298.15K
HF Energy	-39.133899
Nuclear repulsion energy	6.181068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3156	3115	0.00
2	Σ_u	3491	3445	36.42
3	Π_u	874i	862i	102.67
3	Π_u	874i	862i	102.67

	hartrees
Energy at 0K	-39.121971
Energy at 298.15K	-39.121806
HF Energy	-39.121971
Nuclear repulsion energy	5.981313

Number	Element	Mulliken
1	C	-0.409
2	H	0.205
3	H	0.205

	x	y	z	Total
	0.000	0.000	-0.607	0.607
CHELPG
AIM
ESP

<r²>	6.838
(<r²>)^1/2	2.615

	C1	H2	H3
C1		1.0702	1.0702
H2	1.0702		2.1403
H3	1.0702	2.1403

All results from a given calculation for CH2 (Methylene)

using model chemistry: B97D3/6-311+G(3df,2p)

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)