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	hartrees
Energy at 0K	-229.592878
Energy at 298.15K
HF Energy	-229.592878
Nuclear repulsion energy	143.311318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3501	3355	0.00
2	Σ_g	2345	2248	0.00
3	Σ_g	2125	2036	0.00
4	Σ_g	643	616	0.00
5	Σ_u	3502	3356	272.28
6	Σ_u	2246	2152	7.79
7	Σ_u	1224	1173	4.39
8	Π_g	620	594	0.00
8	Π_g	620	594	0.00
9	Π_g	234	224	0.00
9	Π_g	234	224	0.00
10	Π_g	1129i	1082i	0.00
10	Π_g	1129i	1082i	0.00
11	Π_u	619	593	92.37
11	Π_u	619	593	92.37
12	Π_u	192	184	0.01
12	Π_u	192	184	0.01
13	Π_u	99	95	4.50
13	Π_u	99	95	4.50

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	1.972
C4	0.000	0.000	-1.972
C5	0.000	0.000	3.190
C6	0.000	0.000	-3.190
H7	0.000	0.000	4.259
H8	0.000	0.000	-4.259

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2239	1.3605	2.5844	2.5777	3.8015	3.6468	4.8707
C2	1.2239		2.5844	1.3605	3.8015	2.5777	4.8707	3.6468
C3	1.3605	2.5844		3.9449	1.2172	5.1621	2.2863	6.2312
C4	2.5844	1.3605	3.9449		5.1621	1.2172	6.2312	2.2863
C5	2.5777	3.8015	1.2172	5.1621		6.3792	1.0691	7.4484
C6	3.8015	2.5777	5.1621	1.2172	6.3792		7.4484	1.0691
H7	3.6468	4.8707	2.2863	6.2312	1.0691	7.4484		8.5175
H8	4.8707	3.6468	6.2312	2.2863	7.4484	1.0691	8.5175

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: mPW1PW91/aug-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	0.661
2	C	0.661
3	C	-0.219
4	C	-0.219
5	C	0.453
6	C	0.453
7	H	-0.895
8	H	-0.895

<r²>	227.590
(<r²>)^1/2	15.086

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)