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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	-39.037651
Energy at 298.15K	-39.037470
HF Energy	-38.925432
Nuclear repulsion energy	6.164188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3035	0.65
2	A₁	1178	1109	4.16
3	B₂	3439	3238	1.71

Atom	y (Å)	z (Å)
C1	0.000	0.110
H2	0.983	-0.330
H3	-0.983	-0.330

	C1	H2	H3
C1		1.0772	1.0772
H2	1.0772		1.9666
H3	1.0772	1.9666

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD/6-31G**

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	-39.025744
Energy at 298.15K
HF Energy	-38.912544
Nuclear repulsion energy	6.202629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3282	3089	0.00
2	Σ_u	3604	3392	42.07
3	Π_u	1120i	1054i	115.19
3	Π_u	1120i	1054i	115.19

	hartrees
Energy at 0K	-39.013458
Energy at 298.15K	-39.013296
HF Energy	-38.876067
Nuclear repulsion energy	6.024541

	C1	H2	H3
C1		1.0664	1.0664
H2	1.0664		2.1329
H3	1.0664	2.1329

	C1	H2	H3
C1		1.1110	1.1110
H2	1.1110		1.7136
H3	1.1110	1.7136

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD/6-31G**

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)