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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	-39.046051
Energy at 298.15K	-39.045864
HF Energy	-38.927940
Nuclear repulsion energy	6.073508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3015	0.07
2	A₁	1109	1068	6.54
3	B₂	3356	3233	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	1.003	-0.326
H3	-1.003	-0.326

	C1	H2	H3
C1		1.0930	1.0930
H2	1.0930		2.0063
H3	1.0930	2.0063

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCSD/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	-39.035862
Energy at 298.15K
HF Energy	-38.916029
Nuclear repulsion energy	6.115351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3186	3069	0.00
2	Σ_u	3524	3395	50.32
3	Π_u	1044i	1006i	104.08
3	Π_u	1044i	1006i	104.08

	hartrees
Energy at 0K	-39.027996
Energy at 298.15K	-39.027832
HF Energy	-38.883874
Nuclear repulsion energy	5.946122

	C1	H2	H3
C1		1.0817	1.0817
H2	1.0817		2.1633
H3	1.0817	2.1633

	C1	H2	H3
C1		1.1255	1.1255
H2	1.1255		1.7389
H3	1.1255	1.7389

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCSD/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)