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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π_1/2
3	1	yes	C*V	⁴Σ^-

	hartrees
Energy at 0K	-38.496253
Energy at 298.15K
HF Energy	-38.496253
Nuclear repulsion energy	2.825860

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.161
H2	0.000	0.000	-0.963

	C1	H2
C1		1.1236
H2	1.1236

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.103
2	H	0.103

All results from a given calculation for CH (Methylidyne)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

State 1 (²Π_1/2)

State 2 (²Π_3/2)

State 3 (⁴Σ^-)

	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	-38.462988
Energy at 298.15K	-38.461636
HF Energy	-38.462988
Nuclear repulsion energy	2.904511

<r²>	5.458
(<r²>)^1/2	2.336

	C1	H2
C1		1.0931
H2	1.0931

<r²>	5.242
(<r²>)^1/2	2.289

All results from a given calculation for CH (Methylidyne)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

State 1 (2Π1/2)

State 2 (2Π3/2)

State 3 (4Σ-)

State 1 (²Π_1/2)

State 2 (²Π_3/2)

State 3 (⁴Σ^-)