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	hartrees
Energy at 0K	-229.545138
Energy at 298.15K	-229.543615
HF Energy	-229.545138
Nuclear repulsion energy	143.623612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3501	3343	0.00
2	Σ_g	2342	2237	0.00
3	Σ_g	2134	2038	0.00
4	Σ_g	644	615	0.00
5	Σ_u	3502	3343	252.61
6	Σ_u	2251	2150	0.24
7	Σ_u	1223	1168	3.18
8	Π_g	808	771	0.00
8	Π_g	808	771	0.00
9	Π_g	631	603	0.00
9	Π_g	631	603	0.00
10	Π_g	295	282	0.00
10	Π_g	295	282	0.00
11	Π_u	671	641	69.44
11	Π_u	671	641	69.44
12	Π_u	587	560	35.78
12	Π_u	587	560	35.78
13	Π_u	119	114	3.43
13	Π_u	119	114	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.183
C6	0.000	0.000	-3.183
H7	0.000	0.000	4.248
H8	0.000	0.000	-4.248

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2215	1.3588	2.5802	2.5721	3.7936	3.6373	4.8588
C2	1.2215		2.5802	1.3588	3.7936	2.5721	4.8588	3.6373
C3	1.3588	2.5802		3.9390	1.2134	5.1524	2.2786	6.2176
C4	2.5802	1.3588	3.9390		5.1524	1.2134	6.2176	2.2786
C5	2.5721	3.7936	1.2134	5.1524		6.3657	1.0652	7.4309
C6	3.7936	2.5721	5.1524	1.2134	6.3657		7.4309	1.0652
H7	3.6373	4.8588	2.2786	6.2176	1.0652	7.4309		8.4961
H8	4.8588	3.6373	6.2176	2.2786	7.4309	1.0652	8.4961

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: B1B95/6-31G**

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	0.204
2	C	0.204
3	C	0.519
4	C	0.519
5	C	-0.965
6	C	-0.965
7	H	0.242
8	H	0.242

<r²>	225.959
(<r²>)^1/2	15.032

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)