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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	-38.901612
Energy at 298.15K	-38.901402
HF Energy	-38.901612
Nuclear repulsion energy	6.080378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3034	2.51
2	A₁	972	958	20.94
3	B₂	3325	3275	2.29

Atom	y (Å)	z (Å)
C1	0.000	0.102
H2	1.013	-0.305
H3	-1.013	-0.305

	C1	H2	H3
C1		1.0912	1.0912
H2	1.0912		2.0257
H3	1.0912	2.0257

All results from a given calculation for CH₂ (Methylene)

using model chemistry: LSDA/6-31+G**

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	-38.895595
Energy at 298.15K
HF Energy	-38.895595
Nuclear repulsion energy	6.118401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3153	3106	0.00
2	Σ_u	3484	3432	58.50
3	Π_u	827i	814i	151.12
3	Π_u	827i	814i	151.12

	hartrees
Energy at 0K	-38.878230
Energy at 298.15K	-38.878062
HF Energy	-38.878230
Nuclear repulsion energy	5.932172

Number	Element	Mulliken
1	C	-0.365
2	H	0.182
3	H	0.182

	x	y	z	Total
	0.000	0.000	-0.750	0.750
CHELPG
AIM
ESP

<r²>	7.011
(<r²>)^1/2	2.648

	C1	H2	H3
C1		1.0811	1.0811
H2	1.0811		2.1622
H3	1.0811	2.1622

All results from a given calculation for CH2 (Methylene)

using model chemistry: LSDA/6-31+G**

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)