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	hartrees
Energy at 0K	-228.649049
Energy at 298.15K
HF Energy	-228.093154
Nuclear repulsion energy	141.024464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3470	3297	0.00
2	Σ_g	2242	2130	0.00
3	Σ_g	1978	1879	0.00
4	Σ_g	606	575	0.00
5	Σ_u	3470	3297	145.01
6	Σ_u	2110	2005	0.80
7	Σ_u	1146	1089	1.17
8	Π_g	483	459	0.00
8	Π_g	483	459	0.00
9	Π_g	79i	75i	0.00
9	Π_g	79i	75i	0.00
10	Π_g	1918i	1822i	0.00
10	Π_g	1918i	1822i	0.00
11	Π_u	513	487	103.12
11	Π_u	513	487	103.12
12	Π_u	89	85	2.59
12	Π_u	89	85	2.59
13	Π_u	685i	651i	32.89
13	Π_u	685i	651i	32.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.622
C2	0.000	0.000	-0.622
C3	0.000	0.000	2.005
C4	0.000	0.000	-2.005
C5	0.000	0.000	3.245
C6	0.000	0.000	-3.245
H7	0.000	0.000	4.315
H8	0.000	0.000	-4.315

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2434	1.3834	2.6268	2.6229	3.8663	3.6933	4.9368
C2	1.2434		2.6268	1.3834	3.8663	2.6229	4.9368	3.6933
C3	1.3834	2.6268		4.0102	1.2395	5.2497	2.3099	6.3202
C4	2.6268	1.3834	4.0102		5.2497	1.2395	6.3202	2.3099
C5	2.6229	3.8663	1.2395	5.2497		6.4891	1.0705	7.5596
C6	3.8663	2.6229	5.2497	1.2395	6.4891		7.5596	1.0705
H7	3.6933	4.9368	2.3099	6.3202	1.0705	7.5596		8.6301
H8	4.9368	3.6933	6.3202	2.3099	7.5596	1.0705	8.6301

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: MP2=FULL/6-31G

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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)