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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	-113.759559
Energy at 298.15K
HF Energy	-113.365134
Nuclear repulsion energy	36.135744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1203	1203
2	Σ_u	2128	2128
3	Π_u	192i	192i
3	Π_u	192i	192i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.318
C3	0.000	0.000	-1.318

	C1	C2	C3
C1		1.3177	1.3177
C2	1.3177		2.6353
C3	1.3177	2.6353

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

using model chemistry: QCISD(TQ)=FULL/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	-113.760670
Energy at 298.15K
HF Energy	-113.365419
Nuclear repulsion energy	36.571216

	C1	C2	C3
C1		1.3199	1.3199
C2	1.3199		2.4728
C3	1.3199	2.4728

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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