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	hartrees
Energy at 0K	-228.798247
Energy at 298.15K	-228.796197
HF Energy	-228.177269
Nuclear repulsion energy	143.706497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3595	3328	0.00
2	Σ_g	2493	2308	0.00
3	Σ_g	2241	2075	0.00
4	Σ_g	644	596	0.00
5	Σ_u	3595	3328	197.05
6	Σ_u	2349	2174	0.56
7	Σ_u	1213	1123	1.41
8	Π_g	677	627	0.00
8	Π_g	677	627	0.00
9	Π_g	429	397	0.00
9	Π_g	429	397	0.00
10	Π_g	255	236	0.00
10	Π_g	255	236	0.00
11	Π_u	644	596	106.75
11	Π_u	644	596	106.75
12	Π_u	586	543	3.52
12	Π_u	586	543	3.52
13	Π_u	125	115	3.58
13	Π_u	125	115	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.182
C6	0.000	0.000	-3.182
H7	0.000	0.000	4.244
H8	0.000	0.000	-4.244

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2046	1.3797	2.5842	2.5800	3.7846	3.6420	4.8466
C2	1.2046		2.5842	1.3797	3.7846	2.5800	4.8466	3.6420
C3	1.3797	2.5842		3.9639	1.2003	5.1642	2.2623	6.2262
C4	2.5842	1.3797	3.9639		5.1642	1.2003	6.2262	2.2623
C5	2.5800	3.7846	1.2003	5.1642		6.3645	1.0620	7.4265
C6	3.7846	2.5800	5.1642	1.2003	6.3645		7.4265	1.0620
H7	3.6420	4.8466	2.2623	6.2262	1.0620	7.4265		8.4885
H8	4.8466	3.6420	6.2262	2.2623	7.4265	1.0620	8.4885

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: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)