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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	-39.124202
Energy at 298.15K	-39.120397
HF Energy	-39.154158
Nuclear repulsion energy	6.140588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3025	2.08
2	A₁	1085	1047	7.92
3	B₂	3374	3256	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.995	-0.318
H3	-0.995	-0.318

	C1	H2	H3
C1		1.0810	1.0810
H2	1.0810		1.9890
H3	1.0810	1.9890

All results from a given calculation for CH₂ (Methylene)

using model chemistry: G4

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	-39.117022
Energy at 298.15K	-39.113718
HF Energy	-39.145522
Nuclear repulsion energy	6.196755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3228	3115	0.00
2	Σ_u	3575	3450	52.63
3	Π_u	965i	932i	104.92
4	Π_u	965i	932i	104.92

	hartrees
Energy at 0K	-39.110475
Energy at 298.15K	-39.106691
HF Energy	-39.135132
Nuclear repulsion energy	5.990491

Number	Element	Mulliken
1	C	-0.324
2	H	0.162
3	H	0.162

	x	y	z	Total
	0.000	0.000	-0.602	0.602
CHELPG
AIM
ESP

<r²>	6.597
(<r²>)^1/2	2.568

	C1	H2	H3
C1		1.0669	1.0669
H2	1.0669		2.1338
H3	1.0669	2.1338

All results from a given calculation for CH2 (Methylene)

using model chemistry: G4

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)