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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	-39.138677
Energy at 298.15K	-39.138476
HF Energy	-39.138677
Nuclear repulsion energy	6.110211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	3032	0.50
2	A₁	1019	1015	12.70
3	B₂	3285	3273	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.104
H2	1.004	-0.311
H3	-1.004	-0.311

	C1	H2	H3
C1		1.0861	1.0861
H2	1.0861		2.0079
H3	1.0861	2.0079

All results from a given calculation for CH₂ (Methylene)

using model chemistry: BLYP/6-311G**

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	-39.131675
Energy at 298.15K
HF Energy	-39.131675
Nuclear repulsion energy	6.163586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3139	3126	0.00
2	Σ_u	3481	3468	42.96
3	Π_u	879i	875i	111.12
4	Π_u	879i	875i	111.12

	hartrees
Energy at 0K	-39.120613
Energy at 298.15K	-39.120448
HF Energy	-39.120613
Nuclear repulsion energy	5.949383

Number	Element	Mulliken
1	C	-0.272
2	H	0.136
3	H	0.136

	x	y	z	Total
	0.000	0.000	-0.640	0.640
CHELPG
AIM
ESP

<r²>	6.797
(<r²>)^1/2	2.607

	C1	H2	H3
C1		1.0732	1.0732
H2	1.0732		2.1464
H3	1.0732	2.1464

All results from a given calculation for CH2 (Methylene)

using model chemistry: BLYP/6-311G**

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)