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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	-38.912535
Energy at 298.15K	-38.912323
HF Energy	-38.912535
Nuclear repulsion energy	6.100498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3023	2.16
2	A₁	956	946	17.97
3	B₂	3303	3267	3.10

Atom	y (Å)	z (Å)
C1	0.000	0.100
H2	1.011	-0.300
H3	-1.011	-0.300

	C1	H2	H3
C1		1.0876	1.0876
H2	1.0876		2.0222
H3	1.0876	2.0222

All results from a given calculation for CH₂ (Methylene)

using model chemistry: LSDA/cc-pVTZ

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	-38.906876
Energy at 298.15K
HF Energy	-38.906876
Nuclear repulsion energy	6.140038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3128	3094	0.00
2	Σ_u	3462	3424	62.06
3	Π_u	814i	805i	108.51
3	Π_u	814i	805i	108.51

	hartrees
Energy at 0K	-38.891262
Energy at 298.15K	-38.891094
HF Energy	-38.891262
Nuclear repulsion energy	5.956037

Number	Element	Mulliken
1	C	-0.297
2	H	0.149
3	H	0.149

	x	y	z	Total
	0.000	0.000	-0.643	0.643
CHELPG
AIM
ESP

<r²>	6.875
(<r²>)^1/2	2.622

	C1	H2	H3
C1		1.0773	1.0773
H2	1.0773		2.1546
H3	1.0773	2.1546

All results from a given calculation for CH2 (Methylene)

using model chemistry: LSDA/cc-pVTZ

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)