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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	-39.177382
Energy at 298.15K	-39.177186
HF Energy	-39.177382
Nuclear repulsion energy	6.145431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3012	0.28
2	A₁	1045	1009	10.21
3	B₂	3356	3240	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.999	-0.308
H3	-0.999	-0.308

	C1	H2	H3
C1		1.0799	1.0799
H2	1.0799		1.9975
H3	1.0799	1.9975

All results from a given calculation for CH₂ (Methylene)

using model chemistry: TPSSh/aug-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	-39.169787
Energy at 298.15K
HF Energy	-39.169787
Nuclear repulsion energy	6.188063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3204	3093	0.00
2	Σ_u	3539	3415	48.21
3	Π_u	922i	890i	101.72
4	Π_u	922i	890i	101.72

	hartrees
Energy at 0K	-39.148971
Energy at 298.15K	-39.148807
HF Energy	-39.148971
Nuclear repulsion energy	6.010138

Number	Element	Mulliken
1	C	-0.627
2	H	0.314
3	H	0.314

	x	y	z	Total
	0.000	0.000	-0.599	0.599
CHELPG
AIM
ESP

<r²>	6.821
(<r²>)^1/2	2.612

	C1	H2	H3
C1		1.0689	1.0689
H2	1.0689		2.1379
H3	1.0689	2.1379

All results from a given calculation for CH2 (Methylene)

using model chemistry: TPSSh/aug-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)