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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	-38.940444
Energy at 298.15K	-38.940267
HF Energy	-38.940444
Nuclear repulsion energy	6.209701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	2967	0.00
2	A₁	1203	1093	5.25
3	B₂	3474	3156	0.36

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.976	-0.327
H3	-0.976	-0.327

	C1	H2	H3
C1		1.0693	1.0693
H2	1.0693		1.9524
H3	1.0693	1.9524

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HF/aug-cc-pVQZ

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	-38.928451
Energy at 298.15K
HF Energy	-38.928451
Nuclear repulsion energy	6.243401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3300	2998	0.00
2	Σ_u	3637	3304	56.63
3	Π_u	1123i	1020i	102.62
4	Π_u	1123i	1020i	102.62

	hartrees
Energy at 0K	-38.895668
Energy at 298.15K	-38.895508
HF Energy	-38.895668
Nuclear repulsion energy	6.109300

Number	Element	Mulliken
1	C	-0.712
2	H	0.356
3	H	0.356

	x	y	z	Total
	0.000	0.000	-0.585	0.585
CHELPG
AIM
ESP

<r²>	6.713
(<r²>)^1/2	2.591

	C1	H2	H3
C1		1.0595	1.0595
H2	1.0595		2.1189
H3	1.0595	2.1189

All results from a given calculation for CH2 (Methylene)

using model chemistry: HF/aug-cc-pVQZ

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)