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	hartrees
Energy at 0K	-229.316473
Energy at 298.15K	-229.314645
HF Energy	-228.248988
Nuclear repulsion energy	143.325070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3469	3340
2	Σ_g	2204	2123
3	Σ_g	2004	1930
4	Σ_g	613	590
5	Σ_u	3454	3326
6	Σ_u	2115	2037
7	Σ_u	1156	1113
8	Π_g	636	612
8	Π_g	634	611
9	Π_g	572	551
9	Π_g	572	551
10	Π_g	280	270
10	Π_g	279	269
11	Π_u	674	649
11	Π_u	674	649
12	Π_u	562	541
12	Π_u	562	541
13	Π_u	110	106
13	Π_u	110	106

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972
C5	0.000	0.000	3.191
C6	0.000	0.000	-3.191
H7	0.000	0.000	4.251
H8	0.000	0.000	-4.251

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2266	1.3585	2.5852	2.5776	3.8042	3.6374	4.8640
C2	1.2266		2.5852	1.3585	3.8042	2.5776	4.8640	3.6374
C3	1.3585	2.5852		3.9437	1.2191	5.1628	2.2788	6.2225
C4	2.5852	1.3585	3.9437		5.1628	1.2191	6.2225	2.2788
C5	2.5776	3.8042	1.2191	5.1628		6.3818	1.0598	7.4416
C6	3.8042	2.5776	5.1628	1.2191	6.3818		7.4416	1.0598
H7	3.6374	4.8640	2.2788	6.2225	1.0598	7.4416		8.5014
H8	4.8640	3.6374	6.2225	2.2788	7.4416	1.0598	8.5014

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: MP4=FULL/cc-pVTZ

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: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)