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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	-39.141381
Energy at 298.15K	-39.141180
HF Energy	-39.141381
Nuclear repulsion energy	6.122637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3026	0.84
2	A₁	1012	997	15.47
3	B₂	3311	3263	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.101
H2	1.005	-0.304
H3	-1.005	-0.304

	C1	H2	H3
C1		1.0838	1.0838
H2	1.0838		2.0101
H3	1.0838	2.0101

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B97D3/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	-39.134905
Energy at 298.15K
HF Energy	-39.134905
Nuclear repulsion energy	6.176235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3166	3121	0.00
2	Σ_u	3501	3451	45.12
3	Π_u	859i	847i	150.37
3	Π_u	859i	847i	150.37

	hartrees
Energy at 0K	-39.120475
Energy at 298.15K	-39.120310
HF Energy	-39.120475
Nuclear repulsion energy	5.967017

Number	Element	Mulliken
1	C	-0.315
2	H	0.158
3	H	0.158

	x	y	z	Total
	0.000	0.000	-0.708	0.708
CHELPG
AIM
ESP

<r²>	6.787
(<r²>)^1/2	2.605

	C1	H2	H3
C1		1.0710	1.0710
H2	1.0710		2.1420
H3	1.0710	2.1420

All results from a given calculation for CH2 (Methylene)

using model chemistry: B97D3/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)