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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-113.801917
Energy at 298.15K
HF Energy	-113.387883
Nuclear repulsion energy	36.986775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1264	1197	0.00
2	Σ_u	2190	2075	942.96
3	Π_u	193i	183i	7.79
3	Π_u	193i	183i	7.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.288
C3	0.000	0.000	-1.288

	C1	C2	C3
C1		1.2876	1.2876
C2	1.2876		2.5753
C3	1.2876	2.5753

All results from a given calculation for C₃ (carbon trimer)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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	-113.802201
Energy at 298.15K
HF Energy	-113.387322
Nuclear repulsion energy	37.088204

	C1	C2	C3
C1		1.2881	1.2881
C2	1.2881		2.5369
C3	1.2881	2.5369

All results from a given calculation for C3 (carbon trimer)

using model chemistry: CCSD=FULL/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for C₃ (carbon trimer)