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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	no	C2V	¹A₁

	hartrees
Energy at 0K	-39.097000
Energy at 298.15K	-39.096815
HF Energy	-39.070000
Nuclear repulsion energy	6.153374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3039	1.62
2	A₁	1145	1087	6.87
3	B₂	3427	3253	1.01

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.988	-0.325
H3	-0.988	-0.325

	C1	H2	H3
C1		1.0789	1.0789
H2	1.0789		1.9761
H3	1.0789	1.9761

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP/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	-39.086428
Energy at 298.15K
HF Energy	-39.059011
Nuclear repulsion energy	6.201680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3281	3114	0.00
2	Σ_u	3614	3431	47.02
3	Π_u	1057i	1003i	129.01
3	Π_u	1057i	1003i	129.01

	hartrees
Energy at 0K	-39.072633
Energy at 298.15K
HF Energy	-39.039855
Nuclear repulsion energy	6.011745

Number	Element	Mulliken
1	C	-0.351
2	H	0.175
3	H	0.175

	x	y	z	Total
	0.000	0.000	-0.646	0.646
CHELPG
AIM
ESP

<r²>	6.617
(<r²>)^1/2	2.572

	C1	H2	H3
C1		1.0666	1.0666
H2	1.0666		2.1332
H3	1.0666	2.1332

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP/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)