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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	-39.103912
Energy at 298.15K	-39.103711
HF Energy	-39.103912
Nuclear repulsion energy	6.112485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3043	0.66
2	A₁	1010	1003	12.42
3	B₂	3302	3279	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	1.004	-0.310
H3	-1.004	-0.310

	C1	H2	H3
C1		1.0857	1.0857
H2	1.0857		2.0082
H3	1.0857	2.0082

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBEPBE/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	-39.097080
Energy at 298.15K
HF Energy	-39.097080
Nuclear repulsion energy	6.159431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3147	3125	0.00
2	Σ_u	3480	3456	44.47
3	Π_u	872i	866i	98.41
3	Π_u	872i	866i	98.41

	hartrees
Energy at 0K	-39.078467
Energy at 298.15K	-39.078301
HF Energy	-39.078467
Nuclear repulsion energy	5.956940

Number	Element	Mulliken
1	C	-0.273
2	H	0.136
3	H	0.136

	x	y	z	Total
	0.000	0.000	-0.609	0.609
CHELPG
AIM
ESP

<r²>	6.828
(<r²>)^1/2	2.613

	C1	H2	H3
C1		1.0725	1.0725
H2	1.0725		2.1450
H3	1.0725	2.1450

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBEPBE/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)