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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	-39.073590
Energy at 298.15K	-39.073405
HF Energy	-38.938233
Nuclear repulsion energy	6.206616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3082	0.45
2	A₁	1130	1075	7.05
3	B₂	3428	3262	0.96

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.980	-0.320
H3	-0.980	-0.320

	C1	H2	H3
C1		1.0689	1.0689
H2	1.0689		1.9597
H3	1.0689	1.9597

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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	-39.063630
Energy at 298.15K
HF Energy	-38.926286
Nuclear repulsion energy	6.248375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3313	3152	0.00
2	Σ_u	3609	3433	68.43
3	Π_u	1056i	1005i	105.60
4	Π_u	1056i	1005i	105.60

	hartrees
Energy at 0K	-39.049928
Energy at 298.15K	-39.049765
HF Energy	-38.893522
Nuclear repulsion energy	6.088139

	C1	H2	H3
C1		1.0577	1.0577
H2	1.0577		2.1154
H3	1.0577	2.1154

	C1	H2	H3
C1		1.1006	1.1006
H2	1.1006		1.7055
H3	1.1006	1.7055

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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)