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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	-39.111529
Energy at 298.15K	-39.111341
HF Energy	-38.940278
Nuclear repulsion energy	6.186297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3176	0.60
2	A₁	1109	1109	8.59
3	B₂	3400	3400	0.43

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.986	-0.317
H3	-0.986	-0.317

	C1	H2	H3
C1		1.0730	1.0730
H2	1.0730		1.9728
H3	1.0730	1.9728

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCSD=FULL/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	-39.102231
Energy at 298.15K
HF Energy	-38.928332
Nuclear repulsion energy	6.222719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3232	3232	0.00
2	Σ_u	3560	3560	60.35
3	Π_u	1021i	1021i	106.49
4	Π_u	1021i	1021i	106.49

	hartrees
Energy at 0K	-39.093859
Energy at 298.15K	-39.093696
HF Energy	-38.895218
Nuclear repulsion energy	6.062671

	C1	H2	H3
C1		1.0630	1.0630
H2	1.0630		2.1260
H3	1.0630	2.1260

	C1	H2	H3
C1		1.1035	1.1035
H2	1.1035		1.7163
H3	1.1035	1.7163

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCSD=FULL/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)