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	hartrees
Energy at 0K	-229.676776
Energy at 298.15K	-229.674511
HF Energy	-229.676776
Nuclear repulsion energy	143.924380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3502	3379	0.00
2	Σ_g	2302	2221	0.00
3	Σ_g	2100	2026	0.00
4	Σ_g	639	617	0.00
5	Σ_u	3502	3379	251.15
6	Σ_u	2220	2143	1.08
7	Σ_u	1216	1174	2.33
8	Π_g	609	588	0.00
9	Π_g	609	588	0.00
10	Π_g	443	428	0.00
11	Π_g	443	428	0.00
12	Π_g	275	265	0.00
13	Π_g	275	265	0.00
14	Π_u	591	570	79.60
15	Π_u	591	570	79.60
16	Π_u	476	460	2.35
17	Π_u	476	460	2.35
18	Π_u	114	110	3.57
19	Π_u	114	110	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
C5	0.000	0.000	3.175
C6	0.000	0.000	-3.175
H7	0.000	0.000	4.237
H8	0.000	0.000	-4.237

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2186	1.3558	2.5743	2.5655	3.7841	3.6273	4.8458
C2	1.2186		2.5743	1.3558	3.7841	2.5655	4.8458	3.6273
C3	1.3558	2.5743		3.9301	1.2097	5.1399	2.2715	6.2016
C4	2.5743	1.3558	3.9301		5.1399	1.2097	6.2016	2.2715
C5	2.5655	3.7841	1.2097	5.1399		6.3496	1.0618	7.4113
C6	3.7841	2.5655	5.1399	1.2097	6.3496		7.4113	1.0618
H7	3.6273	4.8458	2.2715	6.2016	1.0618	7.4113		8.4731
H8	4.8458	3.6273	6.2016	2.2715	7.4113	1.0618	8.4731

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: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)