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	hartrees
Energy at 0K	-229.737279
Energy at 298.15K	-229.735256
HF Energy	-229.737279
Nuclear repulsion energy	144.092363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3463	3343	0.00
2	Σ_g	2280	2201	0.00
3	Σ_g	2088	2015	0.00
4	Σ_g	637	615	0.00
5	Σ_u	3464	3343	261.42
6	Σ_u	2204	2128	10.39
7	Σ_u	1211	1169	4.46
8	Π_g	638	616	0.00
8	Π_g	638	616	0.00
9	Π_g	529	510	0.00
9	Π_g	529	510	0.00
10	Π_g	274	264	0.00
10	Π_g	274	264	0.00
11	Π_u	637	615	86.96
11	Π_u	637	615	86.96
12	Π_u	480	463	1.56
12	Π_u	480	463	1.56
13	Π_u	113	109	4.43
13	Π_u	113	109	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961
C5	0.000	0.000	3.172
C6	0.000	0.000	-3.172
H7	0.000	0.000	4.235
H8	0.000	0.000	-4.235

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2195	1.3516	2.5711	2.5625	3.7820	3.6255	4.8450
C2	1.2195		2.5711	1.3516	3.7820	2.5625	4.8450	3.6255
C3	1.3516	2.5711		3.9227	1.2109	5.1336	2.2739	6.1966
C4	2.5711	1.3516	3.9227		5.1336	1.2109	6.1966	2.2739
C5	2.5625	3.7820	1.2109	5.1336		6.3444	1.0631	7.4075
C6	3.7820	2.5625	5.1336	1.2109	6.3444		7.4075	1.0631
H7	3.6255	4.8450	2.2739	6.1966	1.0631	7.4075		8.4706
H8	4.8450	3.6255	6.1966	2.2739	7.4075	1.0631	8.4706

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: TPSSh/aug-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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Number	Element	Mulliken
1	C	1.489
2	C	1.489
3	C	-0.117
4	C	-0.117
5	C	-1.334
6	C	-1.334
7	H	-0.037
8	H	-0.037

<r²>	225.344
(<r²>)^1/2	15.011

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)