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	hartrees
Energy at 0K	-226.435039
Energy at 298.15K	-226.432773
HF Energy	-226.279107
Nuclear repulsion energy	141.662563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3703	3703	0.00
2	Σ_g	2429	2429	0.00
3	Σ_g	2226	2226	0.00
4	Σ_g	627	627	0.00
5	Σ_u	3702	3702	455.28
6	Σ_u	2323	2323	73.50
7	Σ_u	1190	1190	2.21
8	Π_g	723	723	0.00
8	Π_g	723	723	0.00
9	Π_g	572	572	0.00
9	Π_g	572	572	0.00
10	Π_g	266	266	0.00
10	Π_g	266	266	0.00
11	Π_u	722	722	31.85
11	Π_u	722	722	31.85
12	Π_u	505	505	0.55
12	Π_u	505	505	0.55
13	Π_u	112	112	1.64
13	Π_u	112	112	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	2.010
C4	0.000	0.000	-2.010
C5	0.000	0.000	3.227
C6	0.000	0.000	-3.227
H7	0.000	0.000	4.308
H8	0.000	0.000	-4.308

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2254	1.3977	2.6231	2.6145	3.8399	3.6950	4.9204
C2	1.2254		2.6231	1.3977	3.8399	2.6145	4.9204	3.6950
C3	1.3977	2.6231		4.0209	1.2167	5.2376	2.2973	6.3181
C4	2.6231	1.3977	4.0209		5.2376	1.2167	6.3181	2.2973
C5	2.6145	3.8399	1.2167	5.2376		6.4544	1.0805	7.5349
C6	3.8399	2.6145	5.2376	1.2167	6.4544		7.5349	1.0805
H7	3.6950	4.9204	2.2973	6.3181	1.0805	7.5349		8.6154
H8	4.9204	3.6950	6.3181	2.2973	7.5349	1.0805	8.6154

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: B2PLYP/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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Number	Element	Mulliken
1	C	-0.013
2	C	-0.013
3	C	-0.027
4	C	-0.027
5	C	-0.086
6	C	-0.086
7	H	0.126
8	H	0.126

<r²>	231.639
(<r²>)^1/2	15.220

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)