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	hartrees
Energy at 0K	-33.830943
Energy at 298.15K	-33.829337
HF Energy	-33.830943
Nuclear repulsion energy	65.763534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3660	3287	0.00
2	Σ_g	2594	2330	0.00
3	Σ_g	2314	2078	0.00
4	Σ_g	650	583	0.00
5	Σ_u	3660	3286	266.48
6	Σ_u	2425	2177	1.33
7	Σ_u	1225	1100	2.37
8	Π_g	799	717	0.00
8	Π_g	799	717	0.00
9	Π_g	637	572	0.00
9	Π_g	637	572	0.00
10	Π_g	291	262	0.00
10	Π_g	291	262	0.00
11	Π_u	795	714	115.58
11	Π_u	795	714	115.58
12	Π_u	474	426	4.67
12	Π_u	474	426	4.67
13	Π_u	120	108	5.39
13	Π_u	120	108	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	2.021
C4	0.000	0.000	-2.021
C5	0.000	0.000	3.245
C6	0.000	0.000	-3.245
H7	0.000	0.000	4.307
H8	0.000	0.000	-4.307

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2284	1.4065	2.6350	2.6311	3.8595	3.6924	4.9209
C2	1.2284		2.6350	1.4065	3.8595	2.6311	4.9209	3.6924
C3	1.4065	2.6350		4.0415	1.2246	5.2661	2.2859	6.3274
C4	2.6350	1.4065	4.0415		5.2661	1.2246	6.3274	2.2859
C5	2.6311	3.8595	1.2246	5.2661		6.4907	1.0613	7.5520
C6	3.8595	2.6311	5.2661	1.2246	6.4907		7.5520	1.0613
H7	3.6924	4.9209	2.2859	6.3274	1.0613	7.5520		8.6133
H8	4.9209	3.6924	6.3274	2.2859	7.5520	1.0613	8.6133

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: HF/CEP-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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Number	Element	Mulliken
1	C	-0.612
2	C	-0.612
3	C	0.596
4	C	0.596
5	C	-0.351
6	C	-0.351
7	H	0.367
8	H	0.367

<r²>	175.016
(<r²>)^1/2	13.229

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)