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	hartrees
Energy at 0K	-229.548816
Energy at 298.15K	-229.547526
HF Energy	-229.548816
Nuclear repulsion energy	143.404736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3492	3327	0.00
2	Σ_g	2397	2283	0.00
3	Σ_g	2161	2059	0.00
4	Σ_g	635	605	0.00
5	Σ_u	3492	3327	250.43
6	Σ_u	2271	2163	5.10
7	Σ_u	1200	1143	3.48
8	Π_g	964	919	0.00
8	Π_g	964	919	0.00
9	Π_g	682	649	0.00
9	Π_g	682	649	0.00
10	Π_g	300	285	0.00
10	Π_g	300	285	0.00
11	Π_u	767	731	86.95
11	Π_u	767	731	86.95
12	Π_u	591	563	53.44
12	Π_u	591	563	53.44
13	Π_u	115	109	5.81
13	Π_u	115	109	5.81

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	1.979
C4	0.000	0.000	-1.979
C5	0.000	0.000	3.186
C6	0.000	0.000	-3.186
H7	0.000	0.000	4.252
H8	0.000	0.000	-4.252

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2142	1.3717	2.5859	2.5788	3.7931	3.6447	4.8589
C2	1.2142		2.5859	1.3717	3.7931	2.5788	4.8589	3.6447
C3	1.3717	2.5859		3.9575	1.2072	5.1647	2.2731	6.2306
C4	2.5859	1.3717	3.9575		5.1647	1.2072	6.2306	2.2731
C5	2.5788	3.7931	1.2072	5.1647		6.3719	1.0659	7.4378
C6	3.7931	2.5788	5.1647	1.2072	6.3719		7.4378	1.0659
H7	3.6447	4.8589	2.2731	6.2306	1.0659	7.4378		8.5036
H8	4.8589	3.6447	6.2306	2.2731	7.4378	1.0659	8.5036

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: wB97X-D/cc-pVDZ

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	0.108
2	C	0.108
3	C	0.410
4	C	0.410
5	C	-0.839
6	C	-0.839
7	H	0.322
8	H	0.322

<r²>	227.502
(<r²>)^1/2	15.083

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)