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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	-39.168665
Energy at 298.15K	-39.168469
HF Energy	-39.168665
Nuclear repulsion energy	6.152437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3013	0.96
2	A₁	1050	1012	11.73
3	B₂	3368	3244	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.997	-0.308
H3	-0.997	-0.308

	C1	H2	H3
C1		1.0786	1.0786
H2	1.0786		1.9945
H3	1.0786	1.9945

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYPultrafine/TZVP

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	-39.161256
Energy at 298.15K
HF Energy	-39.161256
Nuclear repulsion energy	6.199784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3211	3094	0.00
2	Σ_u	3553	3423	57.99
3	Π_u	913i	880i	150.44
3	Π_u	913i	880i	150.44

	hartrees
Energy at 0K	-39.148318
Energy at 298.15K	-39.148153
HF Energy	-39.148318
Nuclear repulsion energy	6.016774

Number	Element	Mulliken
1	C	-0.267
2	H	0.133
3	H	0.133

	x	y	z	Total
	0.000	0.000	-0.692	0.692
CHELPG
AIM
ESP

<r²>	6.841
(<r²>)^1/2	2.616

	C1	H2	H3
C1		1.0669	1.0669
H2	1.0669		2.1339
H3	1.0669	2.1339

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYPultrafine/TZVP

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)