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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	-38.934072
Energy at 298.15K	-38.933895
HF Energy	-38.934072
Nuclear repulsion energy	6.192906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	2967	0.06
2	A₁	1202	1092	5.09
3	B₂	3476	3158	1.01

Atom	y (Å)	z (Å)
C1	0.000	0.110
H2	0.978	-0.329
H3	-0.978	-0.329

	C1	H2	H3
C1		1.0722	1.0722
H2	1.0722		1.9566
H3	1.0722	1.9566

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HF/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	-38.922027
Energy at 298.15K
HF Energy	-38.922027
Nuclear repulsion energy	6.229148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3298	2996	0.00
2	Σ_u	3639	3306	56.30
3	Π_u	1117i	1015i	109.15
4	Π_u	1117i	1015i	109.15

	hartrees
Energy at 0K	-38.887511
Energy at 298.15K	-38.887351
HF Energy	-38.887511
Nuclear repulsion energy	6.085165

Number	Element	Mulliken
1	C	-0.253
2	H	0.126
3	H	0.126

	x	y	z	Total
	0.000	0.000	-0.592	0.592
CHELPG
AIM
ESP

<r²>	6.672
(<r²>)^1/2	2.583

	C1	H2	H3
C1		1.0619	1.0619
H2	1.0619		2.1238
H3	1.0619	2.1238

All results from a given calculation for CH2 (Methylene)

using model chemistry: HF/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)