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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	-39.057582
Energy at 298.15K	-39.057398
HF Energy	-38.938207
Nuclear repulsion energy	6.180258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3048	0.39
2	A₁	1133	1080	6.81
3	B₂	3431	3269	0.72

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.985	-0.322
H3	-0.985	-0.322

	C1	H2	H3
C1		1.0742	1.0742
H2	1.0742		1.9693
H3	1.0742	1.9693

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2/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	-39.047282
Energy at 298.15K
HF Energy	-38.926278
Nuclear repulsion energy	6.225259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3276	3122	0.00
2	Σ_u	3621	3451	68.33
3	Π_u	1068i	1018i	104.96
4	Π_u	1068i	1018i	104.96

	hartrees
Energy at 0K	-39.034411
Energy at 298.15K	-39.034248
HF Energy	-38.893426
Nuclear repulsion energy	6.057844

	C1	H2	H3
C1		1.0626	1.0626
H2	1.0626		2.1251
H3	1.0626	2.1251

	C1	H2	H3
C1		1.1044	1.1044
H2	1.1044		1.7172
H3	1.1044	1.7172

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2/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)