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	hartrees
Energy at 0K	-229.129299
Energy at 298.15K	-229.126298
HF Energy	-228.242620
Nuclear repulsion energy	143.228903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3505	3340	0.00
2	Σ_g	2224	2119	0.00
3	Σ_g	2020	1924	0.00
4	Σ_g	623	594	0.00
5	Σ_u	3505	3339	217.54
6	Σ_u	2142	2040	0.34
7	Σ_u	1188	1132	1.57
8	Π_g	587	559	0.00
8	Π_g	587	559	0.00
9	Π_g	292	278	0.00
9	Π_g	292	278	0.00
10	Π_g	213	203	0.00
10	Π_g	213	203	0.00
11	Π_u	585	558	95.69
11	Π_u	585	558	95.69
12	Π_u	382	364	0.16
12	Π_u	382	364	0.16
13	Π_u	100	95	3.27
13	Π_u	100	95	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972
C5	0.000	0.000	3.193
C6	0.000	0.000	-3.193
H7	0.000	0.000	4.255
H8	0.000	0.000	-4.255

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2277	1.3586	2.5863	2.5790	3.8067	3.6410	4.8687
C2	1.2277		2.5863	1.3586	3.8067	2.5790	4.8687	3.6410
C3	1.3586	2.5863		3.9449	1.2204	5.1653	2.2824	6.2273
C4	2.5863	1.3586	3.9449		5.1653	1.2204	6.2273	2.2824
C5	2.5790	3.8067	1.2204	5.1653		6.3857	1.0620	7.4477
C6	3.8067	2.5790	5.1653	1.2204	6.3857		7.4477	1.0620
H7	3.6410	4.8687	2.2824	6.2273	1.0620	7.4477		8.5096
H8	4.8687	3.6410	6.2273	2.2824	7.4477	1.0620	8.5096

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: MP2=FULL/TZVP

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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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)