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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	-39.099773
Energy at 298.15K	-39.099571
HF Energy	-39.099773
Nuclear repulsion energy	6.104162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	3041	0.79
2	A₁	1010	1001	13.60
3	B₂	3309	3279	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.104
H2	1.005	-0.312
H3	-1.005	-0.312

	C1	H2	H3
C1		1.0872	1.0872
H2	1.0872		2.0094
H3	1.0872	2.0094

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBEPBE/6-311G**

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	-39.092847
Energy at 298.15K
HF Energy	-39.092847
Nuclear repulsion energy	6.152225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3153	3125	0.00
2	Σ_u	3492	3460	44.69
3	Π_u	871i	863i	107.45
4	Π_u	871i	863i	107.45

	hartrees
Energy at 0K	-39.073103
Energy at 298.15K	-39.072937
HF Energy	-39.073103
Nuclear repulsion energy	5.936567

Number	Element	Mulliken
1	C	-0.290
2	H	0.145
3	H	0.145

	x	y	z	Total
	0.000	0.000	-0.638	0.638
CHELPG
AIM
ESP

<r²>	6.778
(<r²>)^1/2	2.603

	C1	H2	H3
C1		1.0752	1.0752
H2	1.0752		2.1503
H3	1.0752	2.1503

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBEPBE/6-311G**

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)