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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	-38.918020
Energy at 298.15K	-38.917837
HF Energy	-38.918020
Nuclear repulsion energy	6.180528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	2965	2.47
2	A₁	1162	1046	4.66
3	B₂	3511	3162	6.46

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.985	-0.322
H3	-0.985	-0.322

	C1	H2	H3
C1		1.0741	1.0741
H2	1.0741		1.9692
H3	1.0741	1.9692

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HF/SDD

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	-38.907825
Energy at 298.15K
HF Energy	-38.907825
Nuclear repulsion energy	6.212449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3304	2975	0.00
2	Σ_u	3662	3297	27.00
3	Π_u	1022i	920i	171.35
3	Π_u	1022i	920i	171.35

	hartrees
Energy at 0K	-38.862008
Energy at 298.15K	-38.861847
HF Energy	-38.862008
Nuclear repulsion energy	6.053347

Number	Element	Mulliken
1	C	-0.355
2	H	0.178
3	H	0.178

	x	y	z	Total
	0.000	0.000	-0.670	0.670
CHELPG
AIM
ESP

<r²>	6.759
(<r²>)^1/2	2.600

	C1	H2	H3
C1		1.0648	1.0648
H2	1.0648		2.1295
H3	1.0648	2.1295

All results from a given calculation for CH2 (Methylene)

using model chemistry: HF/SDD

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)