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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	-39.038245
Energy at 298.15K	-39.038062
HF Energy	-38.926662
Nuclear repulsion energy	6.081122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	2995	1.53
2	A₁	1153	1084	7.28
3	B₂	3417	3213	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	0.997	-0.334
H3	-0.997	-0.334

	C1	H2	H3
C1		1.0919	1.0919
H2	1.0919		1.9942
H3	1.0919	1.9942

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP3=FULL/cc-pVDZ

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	-39.026468
Energy at 298.15K
HF Energy	-38.914247
Nuclear repulsion energy	6.132157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3264	3069	0.00
2	Σ_u	3610	3395	66.65
3	Π_u	1107i	1041i	97.78
3	Π_u	1107i	1041i	97.78

	hartrees
Energy at 0K	-39.014312
Energy at 298.15K	-39.014150
HF Energy	-38.880649
Nuclear repulsion energy	5.951174

	C1	H2	H3
C1		1.0787	1.0787
H2	1.0787		2.1574
H3	1.0787	2.1574

	C1	H2	H3
C1		1.1249	1.1249
H2	1.1249		1.7290
H3	1.1249	1.7290

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP3=FULL/cc-pVDZ

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)