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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	-39.140493
Energy at 298.15K	-39.140302
HF Energy	-39.140493
Nuclear repulsion energy	6.129702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3015	0.99
2	A₁	1082	1031	11.00
3	B₂	3395	3234	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.994	-0.326
H3	-0.994	-0.326

	C1	H2	H3
C1		1.0845	1.0845
H2	1.0845		1.9876
H3	1.0845	1.9876

All results from a given calculation for CH₂ (Methylene)

using model chemistry: wB97X-D/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	-39.132097
Energy at 298.15K
HF Energy	-39.132097
Nuclear repulsion energy	6.171904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3235	3082	0.00
2	Σ_u	3565	3396	51.35
3	Π_u	965i	919i	167.22
3	Π_u	965i	919i	167.22

	hartrees
Energy at 0K	-39.118587
Energy at 298.15K	-39.118422
HF Energy	-39.118587
Nuclear repulsion energy	6.013806

Number	Element	Mulliken
1	C	-0.344
2	H	0.172
3	H	0.172

	x	y	z	Total
	0.000	0.000	-0.739	0.739
CHELPG
AIM
ESP

<r²>	6.851
(<r²>)^1/2	2.617

	C1	H2	H3
C1		1.0724	1.0724
H2	1.0724		2.1448
H3	1.0724	2.1448

All results from a given calculation for CH2 (Methylene)

using model chemistry: wB97X-D/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)