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	hartrees
Energy at 0K	-229.010140
Energy at 298.15K	-229.007763
HF Energy	-228.183946
Nuclear repulsion energy	141.102897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	3456	3315
2	Σ_g	2259	2167
3	Σ_g	2040	1957
4	Σ_g	613	588
5	Σ_u	3456	3315
6	Σ_u	2150	2061
7	Σ_u	1162	1115
8	Π_g	589	565
8	Π_g	589	565
9	Π_g	466	447
9	Π_g	466	447
10	Π_g	255	245
10	Π_g	255	245
11	Π_u	589	564
11	Π_u	588	564
12	Π_u	445	427
12	Π_u	445	427
13	Π_u	110	106
13	Π_u	110	106

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	2.006
C4	0.000	0.000	-2.006
C5	0.000	0.000	3.241
C6	0.000	0.000	-3.241
H7	0.000	0.000	4.320
H8	0.000	0.000	-4.320

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2393	1.3867	2.6259	2.6214	3.8607	3.7002	4.9395
C2	1.2393		2.6259	1.3867	3.8607	2.6214	4.9395	3.7002
C3	1.3867	2.6259		4.0126	1.2347	5.2473	2.3136	6.3262
C4	2.6259	1.3867	4.0126		5.2473	1.2347	6.3262	2.3136
C5	2.6214	3.8607	1.2347	5.2473		6.4820	1.0788	7.5609
C6	3.8607	2.6214	5.2473	1.2347	6.4820		7.5609	1.0788
H7	3.7002	4.9395	2.3136	6.3262	1.0788	7.5609		8.6397
H8	4.9395	3.7002	6.3262	2.3136	7.5609	1.0788	8.6397

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: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)