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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	-38.460283
Energy at 298.15K	-38.460110
HF Energy	-38.435972
Nuclear repulsion energy	6.074520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3443	3061	0.00
2	A₁	1396	1241	1.57
3	B₂	3683	3274	0.45

Atom	y (Å)	z (Å)
C1	0.000	0.127
H2	0.970	-0.380
H3	-0.970	-0.380

	C1	H2	H3
C1		1.0945	1.0945
H2	1.0945		1.9400
H3	1.0945	1.9400

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/STO-3G

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	-38.435399
Energy at 298.15K
HF Energy	-38.412418
Nuclear repulsion energy	6.138675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3473	3087	0.00
2	Σ_u	3856	3427	39.50
3	Π_u	1457i	1296i	38.88
4	Π_u	1457i	1296i	38.88

	hartrees
Energy at 0K	-38.409789
Energy at 298.15K	-38.409630
HF Energy	-38.371549
Nuclear repulsion energy	5.856883

	C1	H2	H3
C1		1.0775	1.0775
H2	1.0775		2.1551
H3	1.0775	2.1551

	C1	H2	H3
C1		1.1440	1.1440
H2	1.1440		1.7298
H3	1.1440	1.7298

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/STO-3G

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)