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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	-113.729921
Energy at 298.15K
HF Energy	-113.366041
Nuclear repulsion energy	36.282146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1224	1186	0.00
2	Σ_u	2101	2035	885.45
3	Π_u	191i	185i	13.48
3	Π_u	191i	185i	13.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.313
C3	0.000	0.000	-1.313

	C1	C2	C3
C1		1.3127	1.3127
C2	1.3127		2.6253
C3	1.3127	2.6253

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

using model chemistry: QCISD/aug-cc-pVDZ

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	-113.731349
Energy at 298.15K
HF Energy	-113.366329
Nuclear repulsion energy	36.854387

	C1	C2	C3
C1		1.3155	1.3155
C2	1.3155		2.4140
C3	1.3155	2.4140

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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