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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	-38.641072
Energy at 298.15K	-38.640893
HF Energy	-38.641072
Nuclear repulsion energy	6.058591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3334	2950	0.60
2	A₁	1318	1166	0.21
3	B₂	3596	3183	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.124
H2	0.978	-0.373
H3	-0.978	-0.373

	C1	H2	H3
C1		1.0971	1.0971
H2	1.0971		1.9556
H3	1.0971	1.9556

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3PW91/STO-3G

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	-38.621529
Energy at 298.15K
HF Energy	-38.621529
Nuclear repulsion energy	6.131690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3415	3023	0.00
2	Σ_u	3800	3363	42.15
3	Π_u	1266i	1121i	52.94
4	Π_u	1266i	1121i	52.94

	hartrees
Energy at 0K	-38.603978
Energy at 298.15K	-38.603818
HF Energy	-38.603978
Nuclear repulsion energy	5.811067

Number	Element	Mulliken
1	C	-0.131
2	H	0.066
3	H	0.066

	x	y	z	Total
	0.000	0.000	-0.342	0.342
CHELPG
AIM
ESP

<r²>	6.184
(<r²>)^1/2	2.487

	C1	H2	H3
C1		1.0788	1.0788
H2	1.0788		2.1576
H3	1.0788	2.1576

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3PW91/STO-3G

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)