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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	-39.040098
Energy at 298.15K	-39.039913
HF Energy	-38.926555
Nuclear repulsion energy	6.065242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3023	1.28
2	A₁	1129	1083	7.26
3	B₂	3376	3238	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	1.001	-0.332
H3	-1.001	-0.332

	C1	H2	H3
C1		1.0947	1.0947
H2	1.0947		2.0019
H3	1.0947	2.0019

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD/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	-39.029177
Energy at 298.15K
HF Energy	-38.914127
Nuclear repulsion energy	6.108793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3206	3076	0.00
2	Σ_u	3542	3398	57.82
3	Π_u	1058i	1015i	95.99
3	Π_u	1058i	1015i	95.99

	hartrees
Energy at 0K	-39.019694
Energy at 298.15K	-39.019530
HF Energy	-38.880524
Nuclear repulsion energy	5.934297

	C1	H2	H3
C1		1.0828	1.0828
H2	1.0828		2.1656
H3	1.0828	2.1656

	C1	H2	H3
C1		1.1281	1.1281
H2	1.1281		1.7349
H3	1.1281	1.7349

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD/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)