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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	-38.709067
Energy at 298.15K	-38.708889
HF Energy	-38.709067
Nuclear repulsion energy	6.201871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	2957	0.55
2	A₁	1196	1080	2.56
3	B₂	3484	3145	3.95

Atom	y (Å)	z (Å)
C1	0.000	0.110
H2	0.975	-0.331
H3	-0.975	-0.331

	C1	H2	H3
C1		1.0707	1.0707
H2	1.0707		1.9507
H3	1.0707	1.9507

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HF/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	-38.697510
Energy at 298.15K
HF Energy	-38.697510
Nuclear repulsion energy	6.228262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3292	2971	0.00
2	Σ_u	3633	3279	31.27
3	Π_u	1064i	961i	136.04
3	Π_u	1064i	961i	136.04

	hartrees
Energy at 0K	-38.651854
Energy at 298.15K	-38.651695
HF Energy	-38.651854
Nuclear repulsion energy	6.065535

Number	Element	Mulliken
1	C	-0.397
2	H	0.198
3	H	0.198

	x	y	z	Total
	0.000	0.000	-0.605	0.605
CHELPG	0.000	0.000	-0.590	0.590
AIM
ESP

<r²>	6.649
(<r²>)^1/2	2.579

	C1	H2	H3
C1		1.0620	1.0620
H2	1.0620		2.1241
H3	1.0620	2.1241

All results from a given calculation for CH2 (Methylene)

using model chemistry: HF/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)