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	hartrees
Energy at 0K	-225.769412
Energy at 298.15K	-225.767073
HF Energy	-225.315894
Nuclear repulsion energy	140.328668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3720	3306	0.00
2	Σ_g	2401	2134	0.00
3	Σ_g	2134	1897	0.00
4	Σ_g	608	540	0.00
5	Σ_u	3719	3305	312.55
6	Σ_u	2250	2000	43.39
7	Σ_u	1156	1027	1.59
8	Π_g	723	643	0.00
8	Π_g	723	643	0.00
9	Π_g	563	501	0.00
9	Π_g	563	501	0.00
10	Π_g	257	229	0.00
10	Π_g	257	229	0.00
11	Π_u	723	642	25.16
11	Π_u	723	642	25.16
12	Π_u	495	440	0.38
12	Π_u	495	440	0.38
13	Π_u	110	98	1.20
13	Π_u	110	98	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	2.033
C4	0.000	0.000	-2.033
C5	0.000	0.000	3.260
C6	0.000	0.000	-3.260
H7	0.000	0.000	4.342
H8	0.000	0.000	-4.342

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2335	1.4159	2.6494	2.6430	3.8765	3.7255	4.9590
C2	1.2335		2.6494	1.4159	3.8765	2.6430	4.9590	3.7255
C3	1.4159	2.6494		4.0654	1.2271	5.2924	2.3095	6.3749
C4	2.6494	1.4159	4.0654		5.2924	1.2271	6.3749	2.3095
C5	2.6430	3.8765	1.2271	5.2924		6.5195	1.0825	7.6020
C6	3.8765	2.6430	5.2924	1.2271	6.5195		7.6020	1.0825
H7	3.7255	4.9590	2.3095	6.3749	1.0825	7.6020		8.6844
H8	4.9590	3.7255	6.3749	2.3095	7.6020	1.0825	8.6844

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/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)