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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	-38.927577
Energy at 298.15K	-38.927402
HF Energy	-38.927577
Nuclear repulsion energy	6.194249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	2969	0.80
2	A₁	1225	1109	3.77
3	B₂	3487	3157	1.36

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	0.976	-0.333
H3	-0.976	-0.333

	C1	H2	H3
C1		1.0721	1.0721
H2	1.0721		1.9512
H3	1.0721	1.9512

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HF/6-31G(2df,p)

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	-38.914644
Energy at 298.15K
HF Energy	-38.914644
Nuclear repulsion energy	6.235507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3318	3005	0.00
2	Σ_u	3656	3310	56.73
3	Π_u	1151i	1042i	103.62
4	Π_u	1151i	1042i	103.62

	hartrees
Energy at 0K	-38.880882
Energy at 298.15K	-38.880722
HF Energy	-38.880882
Nuclear repulsion energy	6.085266

Number	Element	Mulliken
1	C	-0.351
2	H	0.176
3	H	0.176

	x	y	z	Total
	0.000	0.000	-0.573	0.573
CHELPG
AIM
ESP

<r²>	6.583
(<r²>)^1/2	2.566

	C1	H2	H3
C1		1.0608	1.0608
H2	1.0608		2.1216
H3	1.0608	2.1216

All results from a given calculation for CH2 (Methylene)

using model chemistry: HF/6-31G(2df,p)

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)