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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	-39.113953
Energy at 298.15K	-39.113760
HF Energy	-39.113953
Nuclear repulsion energy	6.135244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3010	1.16
2	A₁	1078	1028	10.08
3	B₂	3404	3246	3.14

Atom	y (Å)	z (Å)
C1	0.000	0.105
H2	0.997	-0.316
H3	-0.997	-0.316

	C1	H2	H3
C1		1.0818	1.0818
H2	1.0818		1.9933
H3	1.0818	1.9933

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B1B95/6-31G

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	-39.105800
Energy at 298.15K
HF Energy	-39.105800
Nuclear repulsion energy	6.186405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3248	3098	0.00
2	Σ_u	3598	3432	24.45
3	Π_u	950i	906i	150.61
3	Π_u	950i	906i	150.61

	hartrees
Energy at 0K	-39.081475
Energy at 298.15K	-39.081312
HF Energy	-39.081475
Nuclear repulsion energy	5.946487

Number	Element	Mulliken
1	C	-0.307
2	H	0.153
3	H	0.153

	x	y	z	Total
	0.000	0.000	-0.696	0.696
CHELPG
AIM
ESP

<r²>	6.623
(<r²>)^1/2	2.574

	C1	H2	H3
C1		1.0692	1.0692
H2	1.0692		2.1385
H3	1.0692	2.1385

All results from a given calculation for CH2 (Methylene)

using model chemistry: B1B95/6-31G

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)