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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	-39.105319
Energy at 298.15K	-39.105128
HF Energy	-39.105319
Nuclear repulsion energy	6.142161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3035	1.86
2	A₁	1091	1041	8.84
3	B₂	3413	3257	0.32

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.993	-0.320
H3	-0.993	-0.320

	C1	H2	H3
C1		1.0807	1.0807
H2	1.0807		1.9864
H3	1.0807	1.9864

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HSEh1PBE/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	-39.096507
Energy at 298.15K
HF Energy	-39.096507
Nuclear repulsion energy	6.188455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3261	3112	0.00
2	Σ_u	3596	3432	43.21
3	Π_u	966i	922i	114.91
3	Π_u	966i	922i	114.91

	hartrees
Energy at 0K	-39.073905
Energy at 298.15K	-39.073741
HF Energy	-39.073905
Nuclear repulsion energy	5.987609

Number	Element	Mulliken
1	C	-0.295
2	H	0.147
3	H	0.147

	x	y	z	Total
	0.000	0.000	-0.629	0.629
CHELPG
AIM
ESP

<r²>	6.601
(<r²>)^1/2	2.569

	C1	H2	H3
C1		1.0689	1.0689
H2	1.0689		2.1378
H3	1.0689	2.1378

All results from a given calculation for CH2 (Methylene)

using model chemistry: HSEh1PBE/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)