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	hartrees
Energy at 0K	-228.980524
Energy at 298.15K
HF Energy	-228.188783
Nuclear repulsion energy	143.076538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3553	3310	0.00
2	Σ_g	2414	2249	0.00
3	Σ_g	2177	2028	0.00
4	Σ_g	632	589	0.00
5	Σ_u	3553	3310	202.78
6	Σ_u	2281	2125	2.16
7	Σ_u	1191	1110	1.91
8	Π_g	641	597	0.00
9	Π_g	641	597	0.00
10	Π_g	332	309	0.00
11	Π_g	332	309	0.00
12	Π_g	480i	447i	0.00
13	Π_g	480i	447i	0.00
14	Π_u	631	588	131.59
15	Π_u	631	588	131.59
16	Π_u	528	492	0.46
17	Π_u	528	492	0.46
18	Π_u	121	113	4.68
19	Π_u	121	113	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.987
C4	0.000	0.000	-1.987
C5	0.000	0.000	3.195
C6	0.000	0.000	-3.195
H7	0.000	0.000	4.255
H8	0.000	0.000	-4.255

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2140	1.3801	2.5941	2.5882	3.8022	3.6478	4.8618
C2	1.2140		2.5941	1.3801	3.8022	2.5882	4.8618	3.6478
C3	1.3801	2.5941		3.9743	1.2081	5.1824	2.2676	6.2419
C4	2.5941	1.3801	3.9743		5.1824	1.2081	6.2419	2.2676
C5	2.5882	3.8022	1.2081	5.1824		6.3904	1.0596	7.4500
C6	3.8022	2.5882	5.1824	1.2081	6.3904		7.4500	1.0596
H7	3.6478	4.8618	2.2676	6.2419	1.0596	7.4500		8.5096
H8	4.8618	3.6478	6.2419	2.2676	7.4500	1.0596	8.5096

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: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)