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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	-39.048111
Energy at 298.15K	-39.047924
HF Energy	-38.927973
Nuclear repulsion energy	6.078329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3135	0.08
2	A₁	1110	1110	6.58
3	B₂	3361	3361	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	1.002	-0.325
H3	-1.002	-0.325

	C1	H2	H3
C1		1.0921	1.0921
H2	1.0921		2.0046
H3	1.0921	2.0046

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCSD=FULL/aug-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	-39.037938
Energy at 298.15K
HF Energy	-38.916055
Nuclear repulsion energy	6.119544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3191	3191	0.00
2	Σ_u	3528	3528	50.57
3	Π_u	1043i	1043i	104.31
3	Π_u	1043i	1043i	104.31

	hartrees
Energy at 0K	-39.029946
Energy at 298.15K	-39.029782
HF Energy	-38.883924
Nuclear repulsion energy	5.951765

	C1	H2	H3
C1		1.0809	1.0809
H2	1.0809		2.1618
H3	1.0809	2.1618

	C1	H2	H3
C1		1.1245	1.1245
H2	1.1245		1.7378
H3	1.1245	1.7378

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCSD=FULL/aug-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)