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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	-39.089173
Energy at 298.15K	-39.088976
HF Energy	-39.089173
Nuclear repulsion energy	6.097284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	3053	1.69
2	A₁	1049	1035	9.88
3	B₂	3329	3283	0.60

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	1.002	-0.320
H3	-1.002	-0.320

	C1	H2	H3
C1		1.0886	1.0886
H2	1.0886		2.0036
H3	1.0886	2.0036

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBEPBE/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	-39.081162
Energy at 298.15K
HF Energy	-39.081162
Nuclear repulsion energy	6.146505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3186	3142	0.00
2	Σ_u	3517	3469	35.57
3	Π_u	917i	904i	105.71
3	Π_u	917i	904i	105.71

	hartrees
Energy at 0K	-39.060963
Energy at 298.15K	-39.060798
HF Energy	-39.060963
Nuclear repulsion energy	5.917089

Number	Element	Mulliken
1	C	-0.277
2	H	0.138
3	H	0.138

	x	y	z	Total
	0.000	0.000	-0.624	0.624
CHELPG
AIM
ESP

<r²>	6.646
(<r²>)^1/2	2.578

	C1	H2	H3
C1		1.0762	1.0762
H2	1.0762		2.1524
H3	1.0762	2.1524

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBEPBE/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)