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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	-39.045051
Energy at 298.15K	-39.044866
HF Energy	-38.927982
Nuclear repulsion energy	6.078370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3030	0.11
2	A₁	1122	1082	6.38
3	B₂	3373	3253	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	1.001	-0.327
H3	-1.001	-0.327

	C1	H2	H3
C1		1.0922	1.0922
H2	1.0922		2.0029
H3	1.0922	2.0029

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCD/aug-cc-pVDZ

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	-39.034431
Energy at 298.15K
HF Energy	-38.916091
Nuclear repulsion energy	6.125471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3215	3101	0.00
2	Σ_u	3563	3436	55.11
3	Π_u	1070i	1032i	107.01
3	Π_u	1070i	1032i	107.01

	hartrees
Energy at 0K	-39.027105
Energy at 298.15K	-39.026942
HF Energy	-38.883924
Nuclear repulsion energy	5.951065

	C1	H2	H3
C1		1.0799	1.0799
H2	1.0799		2.1597
H3	1.0799	2.1597

	C1	H2	H3
C1		1.1246	1.1246
H2	1.1246		1.7388
H3	1.1246	1.7388

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCD/aug-cc-pVDZ

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)