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	hartrees
Energy at 0K	-228.956145
Energy at 298.15K	-228.954118
HF Energy	-228.189881
Nuclear repulsion energy	141.940181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3515	3305	0.00
2	Σ_g	2393	2250	0.00
3	Σ_g	2157	2028	0.00
4	Σ_g	628	590	0.00
5	Σ_u	3515	3305	217.03
6	Σ_u	2260	2125	0.02
7	Σ_u	1184	1113	1.72
8	Π_g	653	614	0.00
8	Π_g	653	614	0.00
9	Π_g	520	489	0.00
9	Π_g	520	489	0.00
10	Π_g	270	254	0.00
10	Π_g	270	254	0.00
11	Π_u	654	615	82.20
11	Π_u	654	615	82.20
12	Π_u	478	450	0.32
12	Π_u	478	450	0.32
13	Π_u	114	107	3.63
13	Π_u	114	107	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	2.001
C4	0.000	0.000	-2.001
C5	0.000	0.000	3.222
C6	0.000	0.000	-3.222
H7	0.000	0.000	4.297
H8	0.000	0.000	-4.297

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2241	1.3887	2.6128	2.6098	3.8339	3.6845	4.9086
C2	1.2241		2.6128	1.3887	3.8339	2.6098	4.9086	3.6845
C3	1.3887	2.6128		4.0015	1.2211	5.2226	2.2958	6.2973
C4	2.6128	1.3887	4.0015		5.2226	1.2211	6.2973	2.2958
C5	2.6098	3.8339	1.2211	5.2226		6.4436	1.0747	7.5184
C6	3.8339	2.6098	5.2226	1.2211	6.4436		7.5184	1.0747
H7	3.6845	4.9086	2.2958	6.2973	1.0747	7.5184		8.5931
H8	4.9086	3.6845	6.2973	2.2958	7.5184	1.0747	8.5931

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: MP3=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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)