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	hartrees
Energy at 0K	-33.751584
Energy at 298.15K	-33.750726
HF Energy	-33.751584
Nuclear repulsion energy	65.641193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3663	3302	0.00
2	Σ_g	2570	2316	0.00
3	Σ_g	2266	2042	0.00
4	Σ_g	652	588	0.00
5	Σ_u	3663	3302	292.99
6	Σ_u	2388	2153	4.26
7	Σ_u	1230	1109	2.85
8	Π_g	1659	1495	0.00
8	Π_g	1659	1495	0.00
9	Π_g	813	733	0.00
9	Π_g	813	733	0.00
10	Π_g	334	301	0.00
10	Π_g	334	301	0.00
11	Π_u	815	735	139.07
11	Π_u	815	735	139.07
12	Π_u	667	601	13.22
12	Π_u	667	601	13.22
13	Π_u	125	113	7.09
13	Π_u	125	113	7.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	2.024
C4	0.000	0.000	-2.024
C5	0.000	0.000	3.253
C6	0.000	0.000	-3.253
H7	0.000	0.000	4.310
H8	0.000	0.000	-4.310

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2328	1.4073	2.6401	2.6367	3.8694	3.6938	4.9266
C2	1.2328		2.6401	1.4073	3.8694	2.6367	4.9266	3.6938
C3	1.4073	2.6401		4.0474	1.2294	5.2768	2.2865	6.3339
C4	2.6401	1.4073	4.0474		5.2768	1.2294	6.3339	2.2865
C5	2.6367	3.8694	1.2294	5.2768		6.5061	1.0572	7.5633
C6	3.8694	2.6367	5.2768	1.2294	6.5061		7.5633	1.0572
H7	3.6938	4.9266	2.2865	6.3339	1.0572	7.5633		8.6204
H8	4.9266	3.6938	6.3339	2.2865	7.5633	1.0572	8.6204

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: HF/CEP-31G

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	-4.564
2	C	-4.564
3	C	4.869
4	C	4.869
5	C	-0.682
6	C	-0.682
7	H	0.377
8	H	0.377

<r²>	176.015
(<r²>)^1/2	13.267

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)