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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	-39.097931
Energy at 298.15K	-39.097743
HF Energy	-39.097931
Nuclear repulsion energy	6.140949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3044	2.06
2	A₁	1104	1052	8.51
3	B₂	3420	3259	0.63

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.992	-0.323
H3	-0.992	-0.323

	C1	H2	H3
C1		1.0810	1.0810
H2	1.0810		1.9835
H3	1.0810	1.9835

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBE1PBE/6-31G**

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	-39.088685
Energy at 298.15K
HF Energy	-39.088685
Nuclear repulsion energy	6.185469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3272	3118	0.00
2	Σ_u	3600	3431	42.82
3	Π_u	981i	935i	124.70
3	Π_u	981i	935i	124.70

	hartrees
Energy at 0K	-39.066428
Energy at 298.15K	-39.066266
HF Energy	-39.066428
Nuclear repulsion energy	5.985933

Number	Element	Mulliken
1	C	-0.374
2	H	0.187
3	H	0.187

	x	y	z	Total
	0.000	0.000	-0.653	0.653
CHELPG
AIM
ESP

<r²>	6.613
(<r²>)^1/2	2.571

	C1	H2	H3
C1		1.0694	1.0694
H2	1.0694		2.1388
H3	1.0694	2.1388

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBE1PBE/6-31G**

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)