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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	-113.720847
Energy at 298.15K
HF Energy	-113.360942
Nuclear repulsion energy	36.649093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1250	1182	0.00
2	Σ_u	2144	2027	863.95
3	Π_u	115i	109i	7.68
3	Π_u	115i	109i	7.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.300
C3	0.000	0.000	-1.300

	C1	C2	C3
C1		1.2995	1.2995
C2	1.2995		2.5990
C3	1.2995	2.5990

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

using model chemistry: QCISD/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	-113.720898
Energy at 298.15K
HF Energy	-113.360583
Nuclear repulsion energy	36.686061

	C1	C2	C3
C1		1.3002	1.3002
C2	1.3002		2.5805
C3	1.3002	2.5805

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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