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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	-39.035752
Energy at 298.15K	-39.035569
HF Energy	-38.929710
Nuclear repulsion energy	6.162977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3037	0.59
2	A₁	1151	1091	9.29
3	B₂	3438	3256	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.986	-0.326
H3	-0.986	-0.326

	C1	H2	H3
C1		1.0773	1.0773
H2	1.0773		1.9720
H3	1.0773	1.9720

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/6-311G*

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	-39.024644
Energy at 298.15K
HF Energy	-38.917161
Nuclear repulsion energy	6.207736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3275	3102	0.00
2	Σ_u	3622	3431	61.75
3	Π_u	1098i	1040i	139.03
3	Π_u	1098i	1040i	139.03

	hartrees
Energy at 0K	-39.005903
Energy at 298.15K	-39.005742
HF Energy	-38.883675
Nuclear repulsion energy	6.041585

	C1	H2	H3
C1		1.0656	1.0656
H2	1.0656		2.1311
H3	1.0656	2.1311

	C1	H2	H3
C1		1.1073	1.1073
H2	1.1073		1.7258
H3	1.1073	1.7258

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/6-311G*

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)