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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	-39.089911
Energy at 298.15K	-39.089708
HF Energy	-39.089911
Nuclear repulsion energy	6.046442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3045	2.21
2	A₁	1004	999	12.11
3	B₂	3314	3294	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.105
H2	1.013	-0.316
H3	-1.013	-0.316

	C1	H2	H3
C1		1.0976	1.0976
H2	1.0976		2.0267
H3	1.0976	2.0267

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-39.082763
Energy at 298.15K
HF Energy	-39.082763
Nuclear repulsion energy	6.098547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3148	3130	0.00
2	Σ_u	3500	3480	47.66
3	Π_u	874i	869i	85.26
3	Π_u	874i	869i	85.26

	hartrees
Energy at 0K	-39.063831
Energy at 298.15K	-39.063665
HF Energy	-39.063831
Nuclear repulsion energy	5.878541

Number	Element	Mulliken
1	C	-0.162
2	H	0.081
3	H	0.081

	x	y	z	Total
	0.000	0.000	-0.586	0.586
CHELPG
AIM
ESP

<r²>	6.764
(<r²>)^1/2	2.601

	C1	H2	H3
C1		1.0846	1.0846
H2	1.0846		2.1693
H3	1.0846	2.1693

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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)