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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	-39.084144
Energy at 298.15K	-39.083956
HF Energy	-38.940324
Nuclear repulsion energy	6.168313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3011	0.29
2	A₁	1103	1052	7.73
3	B₂	3384	3227	0.33

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.989	-0.318
H3	-0.989	-0.318

	C1	H2	H3
C1		1.0761	1.0761
H2	1.0761		1.9782
H3	1.0761	1.9782

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCSD/aug-cc-pVQZ

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	-39.074912
Energy at 298.15K
HF Energy	-38.928396
Nuclear repulsion energy	6.207523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3219	3069	0.00
2	Σ_u	3553	3387	56.78
3	Π_u	1008i	961i	102.32
4	Π_u	1008i	961i	102.32

	hartrees
Energy at 0K	-39.067550
Energy at 298.15K	-39.067387
HF Energy	-38.895430
Nuclear repulsion energy	6.043586

	C1	H2	H3
C1		1.0656	1.0656
H2	1.0656		2.1312
H3	1.0656	2.1312

	C1	H2	H3
C1		1.1071	1.1071
H2	1.1071		1.7201
H3	1.1071	1.7201

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCSD/aug-cc-pVQZ

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)