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

	hartrees
Energy at 0K	-113.718098
Energy at 298.15K
HF Energy	-113.363161
Nuclear repulsion energy	36.323843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1234	1183	0.00
2	Σ_u	2120	2034	780.51
3	Π_u	75	72	10.93
3	Π_u	75	72	10.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.311
C3	0.000	0.000	-1.311

	C1	C2	C3
C1		1.3111	1.3111
C2	1.3111		2.6223
C3	1.3111	2.6223

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

using model chemistry: QCISD/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	-113.718043
Energy at 298.15K
HF Energy	-113.362859
Nuclear repulsion energy	36.403914

	C1	C2	C3
C1		1.3123	1.3123
C2	1.3123		2.5848
C3	1.3123	2.5848

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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