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	hartrees
Energy at 0K	-229.550760
Energy at 298.15K	-229.549365
HF Energy	-229.550760
Nuclear repulsion energy	143.398689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3487	3348	0.00
2	Σ_g	2317	2225	0.00
3	Σ_g	2112	2028	0.00
4	Σ_g	643	617	0.00
5	Σ_u	3488	3349	280.80
6	Σ_u	2230	2141	7.73
7	Σ_u	1220	1171	4.51
8	Π_g	894	859	0.00
8	Π_g	894	859	0.00
9	Π_g	654	628	0.00
9	Π_g	654	628	0.00
10	Π_g	299	287	0.00
10	Π_g	299	287	0.00
11	Π_u	720	691	88.79
11	Π_u	720	691	88.79
12	Π_u	586	563	51.60
12	Π_u	586	563	51.60
13	Π_u	117	113	4.92
13	Π_u	117	113	4.92

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	1.971
C4	0.000	0.000	-1.971
C5	0.000	0.000	3.188
C6	0.000	0.000	-3.188
H7	0.000	0.000	4.255
H8	0.000	0.000	-4.255

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2246	1.3587	2.5833	2.5755	3.8001	3.6427	4.8673
C2	1.2246		2.5833	1.3587	3.8001	2.5755	4.8673	3.6427
C3	1.3587	2.5833		3.9420	1.2168	5.1588	2.2840	6.2260
C4	2.5833	1.3587	3.9420		5.1588	1.2168	6.2260	2.2840
C5	2.5755	3.8001	1.2168	5.1588		6.3757	1.0672	7.4428
C6	3.8001	2.5755	5.1588	1.2168	6.3757		7.4428	1.0672
H7	3.6427	4.8673	2.2840	6.2260	1.0672	7.4428		8.5100
H8	4.8673	3.6427	6.2260	2.2840	7.4428	1.0672	8.5100

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: B3PW91/6-31+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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Number	Element	Mulliken
1	C	0.147
2	C	0.147
3	C	0.531
4	C	0.531
5	C	-0.984
6	C	-0.984
7	H	0.307
8	H	0.307

<r²>	227.246
(<r²>)^1/2	15.075

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)