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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	-38.887786
Energy at 298.15K	-38.887596
HF Energy	-38.887786
Nuclear repulsion energy	6.137741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3023	1.78
2	A₁	1092	1048	8.03
3	B₂	3385	3249	1.86

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.991	-0.324
H3	-0.991	-0.324

	C1	H2	H3
C1		1.0816	1.0816
H2	1.0816		1.9828
H3	1.0816	1.9828

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HSEh1PBE/3-21G*

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	-38.878847
Energy at 298.15K
HF Energy	-38.878847
Nuclear repulsion energy	6.184299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3224	3094	0.00
2	Σ_u	3569	3426	27.88
3	Π_u	949i	911i	149.61
3	Π_u	949i	911i	149.61

	hartrees
Energy at 0K	-38.850101
Energy at 298.15K	-38.849939
HF Energy	-38.850101
Nuclear repulsion energy	5.933285

Number	Element	Mulliken
1	C	-0.418
2	H	0.209
3	H	0.209

	x	y	z	Total
	0.000	0.000	-0.694	0.694
CHELPG
AIM
ESP

<r²>	6.644
(<r²>)^1/2	2.578

	C1	H2	H3
C1		1.0696	1.0696
H2	1.0696		2.1392
H3	1.0696	2.1392

All results from a given calculation for CH2 (Methylene)

using model chemistry: HSEh1PBE/3-21G*

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)