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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	-39.055084
Energy at 298.15K	-39.054899
HF Energy	-38.937541
Nuclear repulsion energy	6.160464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3038	0.28
2	A₁	1133	1083	5.37
3	B₂	3402	3250	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.988	-0.323
H3	-0.988	-0.323

	C1	H2	H3
C1		1.0776	1.0776
H2	1.0776		1.9759
H3	1.0776	1.9759

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD/TZVP

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	-39.044574
Energy at 298.15K
HF Energy	-38.925825
Nuclear repulsion energy	6.200069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3238	3093	0.00
2	Σ_u	3573	3413	56.06
3	Π_u	1089i	1040i	144.56
3	Π_u	1089i	1040i	144.56

	hartrees
Energy at 0K	-39.033097
Energy at 298.15K	-39.032933
HF Energy	-38.890543
Nuclear repulsion energy	6.028126

	C1	H2	H3
C1		1.0669	1.0669
H2	1.0669		2.1338
H3	1.0669	2.1338

	C1	H2	H3
C1		1.1102	1.1102
H2	1.1102		1.7171
H3	1.1102	1.7171

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD/TZVP

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)