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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	-39.075317
Energy at 298.15K	-39.075131
HF Energy	-38.938145
Nuclear repulsion energy	6.164789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3028	0.32
2	A₁	1115	1067	7.32
3	B₂	3392	3246	0.35

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.989	-0.320
H3	-0.989	-0.320

	C1	H2	H3
C1		1.0768	1.0768
H2	1.0768		1.9772
H3	1.0768	1.9772

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCD/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	-39.065610
Energy at 298.15K
HF Energy	-38.926246
Nuclear repulsion energy	6.209608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3242	3102	0.00
2	Σ_u	3580	3426	60.63
3	Π_u	1040i	996i	105.79
4	Π_u	1040i	996i	105.79

	hartrees
Energy at 0K	-39.058625
Energy at 298.15K	-39.058462
HF Energy	-38.893332
Nuclear repulsion energy	6.038159

	C1	H2	H3
C1		1.0652	1.0652
H2	1.0652		2.1305
H3	1.0652	2.1305

	C1	H2	H3
C1		1.1081	1.1081
H2	1.1081		1.7215
H3	1.1081	1.7215

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCD/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)