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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	-6.706044
Energy at 298.15K	-6.705853
HF Energy	-6.706044
Nuclear repulsion energy	4.159831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2996	0.03
2	A₁	1086	1053	8.76
3	B₂	3209	3111	2.16

Atom	y (Å)	z (Å)
C1	0.000	0.143
H2	0.998	-0.287
H3	-0.998	-0.287

	C1	H2	H3
C1		1.0870	1.0870
H2	1.0870		1.9962
H3	1.0870	1.9962

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/CEP-121G*

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	-6.697086
Energy at 298.15K
HF Energy	-6.697086
Nuclear repulsion energy	4.188513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3176	3079	0.00
2	Σ_u	3518	3410	41.04
3	Π_u	966i	937i	150.31
3	Π_u	966i	937i	150.31

	hartrees
Energy at 0K	-6.685450
Energy at 298.15K	-6.685287
HF Energy	-6.685450
Nuclear repulsion energy	4.081305

Number	Element	Mulliken
1	C	-0.352
2	H	0.176
3	H	0.176

	x	y	z	Total
	0.000	0.000	-0.706	0.706
CHELPG
AIM
ESP

<r²>	6.803
(<r²>)^1/2	2.608

	C1	H2	H3
C1		1.0739	1.0739
H2	1.0739		2.1478
H3	1.0739	2.1478

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/CEP-121G*

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)