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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	-113.717907
Energy at 298.15K
HF Energy	-113.361176
Nuclear repulsion energy	36.707665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1263	1179	0.00
2	Σ_u	2187	2042	930.54
3	Π_u	108i	101i	6.93
3	Π_u	108i	101i	6.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.297
C3	0.000	0.000	-1.297

	C1	C2	C3
C1		1.2974	1.2974
C2	1.2974		2.5949
C3	1.2974	2.5949

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

using model chemistry: CCSD/6-31+G**

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	-113.717939
Energy at 298.15K
HF Energy	-113.360964
Nuclear repulsion energy	36.729631

	C1	C2	C3
C1		1.2978	1.2978
C2	1.2978		2.5840
C3	1.2978	2.5840

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

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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