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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	-39.169569
Energy at 298.15K	-39.169374
HF Energy	-39.169569
Nuclear repulsion energy	6.160654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3023	0.36
2	A₁	1051	1017	9.89
3	B₂	3361	3252	0.45

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.996	-0.308
H3	-0.996	-0.308

	C1	H2	H3
C1		1.0772	1.0772
H2	1.0772		1.9916
H3	1.0772	1.9916

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/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	6.206084

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	3541	3426	53.51
3	Π_u	920i	890i	101.80
4	Π_u	920i	890i	101.80

	hartrees
Energy at 0K	-39.151598
Energy at 298.15K	-39.151434
HF Energy	-39.151598
Nuclear repulsion energy	6.032396

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>	6.866
(<r²>)^1/2	2.620

	C1	H2	H3
C1		1.0658	1.0658
H2	1.0658		2.1317
H3	1.0658	2.1317

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/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)