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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	-39.125989
Energy at 298.15K	-39.125787
HF Energy	-39.125989
Nuclear repulsion energy	6.044502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	3037	1.59
2	A₁	1010	1011	11.06
3	B₂	3284	3289	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.105
H2	1.014	-0.316
H3	-1.014	-0.316

	C1	H2	H3
C1		1.0980	1.0980
H2	1.0980		2.0278
H3	1.0980	2.0278

All results from a given calculation for CH₂ (Methylene)

using model chemistry: BLYP/cc-pVDZ

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	-39.118795
Energy at 298.15K
HF Energy	-39.118795
Nuclear repulsion energy	6.103110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3129	3134	0.00
2	Σ_u	3484	3490	43.39
3	Π_u	878i	879i	85.32
3	Π_u	878i	879i	85.32

	hartrees
Energy at 0K	-39.108394
Energy at 298.15K	-39.108229
HF Energy	-39.108394
Nuclear repulsion energy	5.881443

Number	Element	Mulliken
1	C	-0.124
2	H	0.062
3	H	0.062

	x	y	z	Total
	0.000	0.000	-0.579	0.579
CHELPG
AIM
ESP

<r²>	6.773
(<r²>)^1/2	2.602

	C1	H2	H3
C1		1.0838	1.0838
H2	1.0838		2.1677
H3	1.0838	2.1677

All results from a given calculation for CH2 (Methylene)

using model chemistry: BLYP/cc-pVDZ

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)