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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	-39.106773
Energy at 298.15K	-39.106580
HF Energy	-39.106773
Nuclear repulsion energy	6.142363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3022	0.67
2	A₁	1075	1030	11.16
3	B₂	3386	3245	0.45

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.994	-0.319
H3	-0.994	-0.319

	C1	H2	H3
C1		1.0807	1.0807
H2	1.0807		1.9873
H3	1.0807	1.9873

All results from a given calculation for CH₂ (Methylene)

using model chemistry: PBE1PBE/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	-39.098331
Energy at 298.15K
HF Energy	-39.098331
Nuclear repulsion energy	6.188068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3228	3094	0.00
2	Σ_u	3566	3418	44.97
3	Π_u	947i	908i	131.60
3	Π_u	947i	908i	131.60

	hartrees
Energy at 0K	-39.077850
Energy at 298.15K	-39.077688
HF Energy	-39.077850
Nuclear repulsion energy	6.001796

Number	Element	Mulliken
1	C	-0.477
2	H	0.239
3	H	0.239

	x	y	z	Total
	0.000	0.000	-0.680	0.680
CHELPG
AIM
ESP

<r²>	6.735
(<r²>)^1/2	2.595

	C1	H2	H3
C1		1.0689	1.0689
H2	1.0689		2.1379
H3	1.0689	2.1379

All results from a given calculation for CH2 (Methylene)

using model chemistry: PBE1PBE/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)