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	hartrees
Energy at 0K	-225.766915
Energy at 298.15K	-225.764576
HF Energy	-225.315824
Nuclear repulsion energy	140.314863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3719	3243	0.00
2	Σ_g	2400	2093	0.00
3	Σ_g	2133	1860	0.00
4	Σ_g	608	530	0.00
5	Σ_u	3718	3242	312.72
6	Σ_u	2249	1961	43.36
7	Σ_u	1155	1007	1.59
8	Π_g	723	630	0.00
8	Π_g	723	630	0.00
9	Π_g	563	491	0.00
9	Π_g	563	491	0.00
10	Π_g	257	224	0.00
10	Π_g	257	224	0.00
11	Π_u	723	630	25.19
11	Π_u	723	630	25.19
12	Π_u	495	432	0.38
12	Π_u	495	432	0.38
13	Π_u	110	96	1.20
13	Π_u	110	96	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	4.343
H8	0.000	0.000	-4.343

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2336	1.4162	2.6497	2.6433	3.8769	3.7258	4.9594
C2	1.2336		2.6497	1.4162	3.8769	2.6433	4.9594	3.7258
C3	1.4162	2.6497		4.0659	1.2271	5.2930	2.3096	6.3755
C4	2.6497	1.4162	4.0659		5.2930	1.2271	6.3755	2.3096
C5	2.6433	3.8769	1.2271	5.2930		6.5202	1.0825	7.6027
C6	3.8769	2.6433	5.2930	1.2271	6.5202		7.6027	1.0825
H7	3.7258	4.9594	2.3096	6.3755	1.0825	7.6027		8.6852
H8	4.9594	3.7258	6.3755	2.3096	7.6027	1.0825	8.6852

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/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/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)