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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	-39.169568
Energy at 298.15K	-39.169373
HF Energy	-39.169568
Nuclear repulsion energy	6.160037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3021	0.36
2	A₁	1052	1018	9.84
3	B₂	3359	3250	0.43

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.996	-0.309
H3	-0.996	-0.309

	C1	H2	H3
C1		1.0773	1.0773
H2	1.0773		1.9914
H3	1.0773	1.9914

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-39.162106
Energy at 298.15K
HF Energy	-39.162106
Nuclear repulsion energy	6.206014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3203	3099	0.00
2	Σ_u	3540	3425	53.50
3	Π_u	920i	890i	101.71
4	Π_u	920i	890i	101.71

	hartrees
Energy at 0K	-39.151598
Energy at 298.15K	-39.151434
HF Energy	-39.151598
Nuclear repulsion energy	6.031816

Number	Element	Mulliken
1	C	-0.716
2	H	0.358
3	H	0.358

	x	y	z	Total
	0.000	0.000	-0.597	0.597
CHELPG
AIM
ESP

<r²>	6.867
(<r²>)^1/2	2.620

	C1	H2	H3
C1		1.0659	1.0659
H2	1.0659		2.1317
H3	1.0659	2.1317

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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)