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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	-39.126349
Energy at 298.15K	-39.126155
HF Energy	-39.126349
Nuclear repulsion energy	6.096280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3041	1.22
2	A₁	1067	1059	8.36
3	B₂	3299	3273	1.87

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	1.001	-0.322
H3	-1.001	-0.322

	C1	H2	H3
C1		1.0889	1.0889
H2	1.0889		2.0017
H3	1.0889	2.0017

All results from a given calculation for CH₂ (Methylene)

using model chemistry: BLYP/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	-39.118043
Energy at 298.15K
HF Energy	-39.118043
Nuclear repulsion energy	6.153222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3167	3143	0.00
2	Σ_u	3503	3476	32.62
3	Π_u	933i	926i	105.95
3	Π_u	933i	926i	105.95

	hartrees
Energy at 0K	-39.107057
Energy at 298.15K	-39.106893
HF Energy	-39.107057
Nuclear repulsion energy	5.922545

Number	Element	Mulliken
1	C	-0.240
2	H	0.120
3	H	0.120

	x	y	z	Total
	0.000	0.000	-0.618	0.618
CHELPG
AIM
ESP

<r²>	6.646
(<r²>)^1/2	2.578

	C1	H2	H3
C1		1.0750	1.0750
H2	1.0750		2.1500
H3	1.0750	2.1500

All results from a given calculation for CH2 (Methylene)

using model chemistry: BLYP/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)