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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	-39.040003
Energy at 298.15K	-39.039821
HF Energy	-38.927558
Nuclear repulsion energy	6.182787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3055	2.67
2	A₁	1157	1088	6.56
3	B₂	3484	3275	0.41

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.981	-0.328
H3	-0.981	-0.328

	C1	H2	H3
C1		1.0739	1.0739
H2	1.0739		1.9622
H3	1.0739	1.9622

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-39.028792
Energy at 298.15K
HF Energy	-38.914644
Nuclear repulsion energy	6.238358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3333	3132	0.00
2	Σ_u	3686	3464	75.92
3	Π_u	1095i	1029i	113.65
4	Π_u	1095i	1029i	113.65

	hartrees
Energy at 0K	-39.013010
Energy at 298.15K	-39.012849
HF Energy	-38.880793
Nuclear repulsion energy	6.053024

	C1	H2	H3
C1		1.0603	1.0603
H2	1.0603		2.1207
H3	1.0603	2.1207

	C1	H2	H3
C1		1.1057	1.1057
H2	1.1057		1.7063
H3	1.1057	1.7063

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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)