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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	-39.039257
Energy at 298.15K	-39.039074
HF Energy	-38.926587
Nuclear repulsion energy	6.069319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3026	1.35
2	A₁	1142	1092	7.13
3	B₂	3392	3246	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	1.000	-0.333
H3	-1.000	-0.333

	C1	H2	H3
C1		1.0940	1.0940
H2	1.0940		1.9993
H3	1.0940	1.9993

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCD/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	-39.027841
Energy at 298.15K
HF Energy	-38.914182
Nuclear repulsion energy	6.118418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3235	3095	0.00
2	Σ_u	3580	3425	61.92
3	Π_u	1087i	1040i	97.13
3	Π_u	1087i	1040i	97.13

	hartrees
Energy at 0K	-39.018820
Energy at 298.15K	-39.018656
HF Energy	-38.880585
Nuclear repulsion energy	5.940058

	C1	H2	H3
C1		1.0811	1.0811
H2	1.0811		2.1622
H3	1.0811	2.1622

	C1	H2	H3
C1		1.1269	1.1269
H2	1.1269		1.7347
H3	1.1269	1.7347

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCD/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)