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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	-39.118997
Energy at 298.15K	-39.118802
HF Energy	-39.118997
Nuclear repulsion energy	6.156491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3027	0.81
2	A₁	1052	1011	11.60
3	B₂	3387	3255	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.995	-0.310
H3	-0.995	-0.310

	C1	H2	H3
C1		1.0780	1.0780
H2	1.0780		1.9908
H3	1.0780	1.9908

All results from a given calculation for CH₂ (Methylene)

using model chemistry: HSEh1PBE/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	-39.111386
Energy at 298.15K
HF Energy	-39.111386
Nuclear repulsion energy	6.199918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3221	3096	0.00
2	Σ_u	3560	3422	52.45
3	Π_u	921i	886i	103.67
3	Π_u	921i	886i	103.67

	hartrees
Energy at 0K	-39.090781
Energy at 298.15K	-39.090617
HF Energy	-39.090781
Nuclear repulsion energy	6.019045

	C1	H2	H3
C1		1.0669	1.0669
H2	1.0669		2.1338
H3	1.0669	2.1338

Number	Element	Mulliken
1	C	-0.309
2	H	0.154
3	H	0.154

<r²>	6.744
(<r²>)^1/2	2.597

	C1	H2	H3
C1		1.1118	1.1118
H2	1.1118		1.7211
H3	1.1118	1.7211

All results from a given calculation for CH2 (Methylene)

using model chemistry: HSEh1PBE/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)