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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	-39.172119
Energy at 298.15K	-39.171924
HF Energy	-39.172119
Nuclear repulsion energy	6.161973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3024	0.38
2	A₁	1053	1020	9.87
3	B₂	3359	3255	0.47

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.996	-0.308
H3	-0.996	-0.308

	C1	H2	H3
C1		1.0770	1.0770
H2	1.0770		1.9914
H3	1.0770	1.9914

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-39.164652
Energy at 298.15K
HF Energy	-39.164652
Nuclear repulsion energy	6.209423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3201	3102	0.00
2	Σ_u	3542	3432	54.14
3	Π_u	923i	894i	101.46
4	Π_u	923i	894i	101.46

	hartrees
Energy at 0K	-39.154055
Energy at 298.15K	-39.153891
HF Energy	-39.154055
Nuclear repulsion energy	6.036041

Number	Element	Mulliken
1	C	-0.652
2	H	0.326
3	H	0.326

	x	y	z	Total
	0.000	0.000	-0.595	0.595
CHELPG
AIM
ESP

<r²>	6.861
(<r²>)^1/2	2.619

	C1	H2	H3
C1		1.0653	1.0653
H2	1.0653		2.1305
H3	1.0653	2.1305

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/aug-cc-pVQZ

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)