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	hartrees
Energy at 0K	-229.022448
Energy at 298.15K
HF Energy	-228.188193
Nuclear repulsion energy	141.035122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3438	3309
2	Σ_g	2251	2167
3	Σ_g	2026	1951
4	Σ_g	610	587
5	Σ_u	3439	3310
6	Σ_u	2139	2059
7	Σ_u	1159	1115
8	Π_g	508	489
8	Π_g	508	489
9	Π_g	324i	312i
9	Π_g	324i	312i
10	Π_g	1611i	1550i
10	Π_g	1611i	1550i
11	Π_u	519	500
11	Π_u	519	500
12	Π_u	5	5
12	Π_u	5	4
13	Π_u	593i	571i
13	Π_u	593i	571i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.620
C2	0.000	0.000	-0.620
C3	0.000	0.000	2.007
C4	0.000	0.000	-2.007
C5	0.000	0.000	3.243
C6	0.000	0.000	-3.243
H7	0.000	0.000	4.321
H8	0.000	0.000	-4.321

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2403	1.3868	2.6270	2.6228	3.8630	3.7005	4.9408
C2	1.2403		2.6270	1.3868	3.8630	2.6228	4.9408	3.7005
C3	1.3868	2.6270		4.0138	1.2360	5.2498	2.3137	6.3275
C4	2.6270	1.3868	4.0138		5.2498	1.2360	6.3275	2.3137
C5	2.6228	3.8630	1.2360	5.2498		6.4858	1.0777	7.5635
C6	3.8630	2.6228	5.2498	1.2360	6.4858		7.5635	1.0777
H7	3.7005	4.9408	2.3137	6.3275	1.0777	7.5635		8.6413
H8	4.9408	3.7005	6.3275	2.3137	7.5635	1.0777	8.6413

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: CCSD(T)/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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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)