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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	-39.151089
Energy at 298.15K	-39.150887
HF Energy	-39.151089
Nuclear repulsion energy	6.103603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3000	0.17
2	A₁	1018	979	15.92
3	B₂	3378	3247	2.23

Atom	y (Å)	z (Å)
C1	0.000	0.102
H2	1.007	-0.307
H3	-1.007	-0.307

	C1	H2	H3
C1		1.0872	1.0872
H2	1.0872		2.0141
H3	1.0872	2.0141

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/LANL2DZ

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	-39.144537
Energy at 298.15K
HF Energy	-39.144537
Nuclear repulsion energy	6.157549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3192	3068	0.00
2	Σ_u	3564	3425	28.25
3	Π_u	838i	806i	227.74
3	Π_u	838i	806i	227.74

	hartrees
Energy at 0K	-39.121395
Energy at 298.15K	-39.121229
HF Energy	-39.121395
Nuclear repulsion energy	5.920463

Number	Element	Mulliken
1	C	-0.418
2	H	0.209
3	H	0.209

	x	y	z	Total
	0.000	0.000	-0.826	0.826
CHELPG
AIM
ESP

<r²>	6.777
(<r²>)^1/2	2.603

	C1	H2	H3
C1		1.0742	1.0742
H2	1.0742		2.1485
H3	1.0742	2.1485

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/LANL2DZ

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)