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	hartrees
Energy at 0K	-225.801940
Energy at 298.15K	-225.799613
HF Energy	-225.320386
Nuclear repulsion energy	140.408615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3637	3637	0.00
2	Σ_g	2471	2471	0.00
3	Σ_g	2230	2230	0.00
4	Σ_g	606	606	0.00
5	Σ_u	3637	3637	212.13
6	Σ_u	2324	2324	29.69
7	Σ_u	1145	1145	0.94
8	Π_g	737	737	0.00
8	Π_g	737	737	0.00
9	Π_g	567	567	0.00
9	Π_g	567	567	0.00
10	Π_g	257	257	0.00
10	Π_g	257	257	0.00
11	Π_u	737	737	20.10
11	Π_u	737	737	20.10
12	Π_u	488	488	0.58
12	Π_u	488	488	0.58
13	Π_u	108	108	1.00
13	Π_u	108	108	1.00

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		1.2246	1.4258	2.6504	2.6449	3.8695	3.7336	4.9582
C2	1.2246		2.6504	1.4258	3.8695	2.6449	4.9582	3.7336
C3	1.4258	2.6504		4.0762	1.2191	5.2953	2.3078	6.3841
C4	2.6504	1.4258	4.0762		5.2953	1.2191	6.3841	2.3078
C5	2.6449	3.8695	1.2191	5.2953		6.5144	1.0887	7.6031
C6	3.8695	2.6449	5.2953	1.2191	6.5144		7.6031	1.0887
H7	3.7336	4.9582	2.3078	6.3841	1.0887	7.6031		8.6919
H8	4.9582	3.7336	6.3841	2.3078	7.6031	1.0887	8.6919

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: CCD/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: CCD/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)