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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	no	C2V	¹A₁

	hartrees
Energy at 0K	-39.042201
Energy at 298.15K	-39.042016
HF Energy	-38.926509
Nuclear repulsion energy	6.058509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3136	3136
2	A₁	1126	1126
3	B₂	3362	3362

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	1.002	-0.333
H3	-1.002	-0.333

	C1	H2	H3
C1		1.0959	1.0959
H2	1.0959		2.0036
H3	1.0959	2.0036

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD(TQ)/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	-39.031323
Energy at 298.15K
HF Energy	-38.914057
Nuclear repulsion energy	6.098344

	hartrees
Energy at 0K	-39.023221
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0841	1.0841
H2	1.0841		2.1682
H3	1.0841	2.1682

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD(TQ)/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)