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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	-112.965884
Energy at 298.15K
HF Energy	-112.720384
Nuclear repulsion energy	36.513866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1205	1158	0.00
2	Σ_u	2106	2024	683.58
3	Π_u	183i	176i	3.80
3	Π_u	183i	176i	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.304
C3	0.000	0.000	-1.304

	C1	C2	C3
C1		1.3043	1.3043
C2	1.3043		2.6087
C3	1.3043	2.6087

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

using model chemistry: QCISD/3-21G*

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	-112.966396
Energy at 298.15K
HF Energy	-112.717863
Nuclear repulsion energy	36.638836

	C1	C2	C3
C1		1.3051	1.3051
C2	1.3051		2.5591
C3	1.3051	2.5591

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

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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