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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	-39.143234
Energy at 298.15K	-39.143032
HF Energy	-39.143234
Nuclear repulsion energy	6.116810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3048	0.76
2	A₁	1010	1008	12.76
3	B₂	3296	3288	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.102
H2	1.005	-0.307
H3	-1.005	-0.307

	C1	H2	H3
C1		1.0848	1.0848
H2	1.0848		2.0097
H3	1.0848	2.0097

All results from a given calculation for CH₂ (Methylene)

using model chemistry: BLYP/TZVP

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	-39.136585
Energy at 298.15K
HF Energy	-39.136585
Nuclear repulsion energy	6.165907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3144	3136	0.00
2	Σ_u	3482	3474	49.54
3	Π_u	864i	862i	145.37
3	Π_u	864i	862i	145.37

	hartrees
Energy at 0K	-39.124967
Energy at 298.15K	-39.124801
HF Energy	-39.124967
Nuclear repulsion energy	5.964268

Number	Element	Mulliken
1	C	-0.265
2	H	0.132
3	H	0.132

	x	y	z	Total
	0.000	0.000	-0.692	0.692
CHELPG
AIM
ESP

<r²>	6.921
(<r²>)^1/2	2.631

	C1	H2	H3
C1		1.0728	1.0728
H2	1.0728		2.1456
H3	1.0728	2.1456

All results from a given calculation for CH2 (Methylene)

using model chemistry: BLYP/TZVP

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)