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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	-39.048385
Energy at 298.15K	-39.048197
HF Energy	-38.927886
Nuclear repulsion energy	6.066518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3114	3045
2	A₁	1103	1079
3	B₂	3342	3268

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	1.004	-0.326
H3	-1.004	-0.326

	C1	H2	H3
C1		1.0943	1.0943
H2	1.0943		2.0085
H3	1.0943	2.0085

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD(T)/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	-39.038289
Energy at 298.15K
HF Energy	-38.915951
Nuclear repulsion energy	6.104331

	hartrees
Energy at 0K	-39.031596
Energy at 298.15K	-39.031432
HF Energy	-38.883793
Nuclear repulsion energy	5.937746

	C1	H2	H3
C1		1.0831	1.0831
H2	1.0831		2.1661
H3	1.0831	2.1661

	C1	H2	H3
C1		1.1272	1.1272
H2	1.1272		1.7411
H3	1.1272	1.7411

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD(T)/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)