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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	-39.126803
Energy at 298.15K	-39.126607
HF Energy	-39.126803
Nuclear repulsion energy	6.102270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	3041	1.68
2	A₁	1048	1042	7.93
3	B₂	3299	3281	0.35

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	1.002	-0.317
H3	-1.002	-0.317

	C1	H2	H3
C1		1.0877	1.0877
H2	1.0877		2.0039
H3	1.0877	2.0039

All results from a given calculation for CH₂ (Methylene)

using model chemistry: BLYP/6-31G(2df,p)

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	-39.118928
Energy at 298.15K
HF Energy	-39.118928
Nuclear repulsion energy	6.166016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3160	3143	0.00
2	Σ_u	3507	3487	43.82
3	Π_u	917i	912i	99.27
4	Π_u	917i	912i	99.27

	hartrees
Energy at 0K	-39.110199
Energy at 298.15K	-39.110035
HF Energy	-39.110199
Nuclear repulsion energy	5.933202

Number	Element	Mulliken
1	C	-0.294
2	H	0.147
3	H	0.147

	x	y	z	Total
	0.000	0.000	-0.591	0.591
CHELPG
AIM
ESP

<r²>	6.640
(<r²>)^1/2	2.577

	C1	H2	H3
C1		1.0728	1.0728
H2	1.0728		2.1455
H3	1.0728	2.1455

All results from a given calculation for CH2 (Methylene)

using model chemistry: BLYP/6-31G(2df,p)

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)