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	hartrees
Energy at 0K	-225.802225
Energy at 298.15K	-225.799840
HF Energy	-225.320300
Nuclear repulsion energy	140.401123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3633	3633	0.00
2	Σ_g	2472	2472	0.00
3	Σ_g	2229	2229	0.00
4	Σ_g	606	606	0.00
5	Σ_u	3633	3633	262.17
6	Σ_u	2323	2323	40.28
7	Σ_u	1145	1145	1.25
8	Π_g	726	726	0.00
8	Π_g	726	726	0.00
9	Π_g	555	555	0.00
9	Π_g	555	555	0.00
10	Π_g	253	253	0.00
10	Π_g	253	253	0.00
11	Π_u	725	725	20.11
11	Π_u	725	725	20.11
12	Π_u	483	483	0.46
12	Π_u	483	483	0.46
13	Π_u	108	108	1.03
13	Π_u	108	108	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	2.038
C4	0.000	0.000	-2.038
C5	0.000	0.000	3.257
C6	0.000	0.000	-3.257
H7	0.000	0.000	4.346
H8	0.000	0.000	-4.346

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2247	1.4258	2.6505	2.6450	3.8697	3.7339	4.9586
C2	1.2247		2.6505	1.4258	3.8697	2.6450	4.9586	3.7339
C3	1.4258	2.6505		4.0763	1.2192	5.2955	2.3081	6.3844
C4	2.6505	1.4258	4.0763		5.2955	1.2192	6.3844	2.3081
C5	2.6450	3.8697	1.2192	5.2955		6.5147	1.0889	7.6036
C6	3.8697	2.6450	5.2955	1.2192	6.5147		7.6036	1.0889
H7	3.7339	4.9586	2.3081	6.3844	1.0889	7.6036		8.6926
H8	4.9586	3.7339	6.3844	2.3081	7.6036	1.0889	8.6926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: QCISD/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: QCISD/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)