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	hartrees
Energy at 0K	-228.194699
Energy at 298.15K	-228.193363
HF Energy	-228.194699
Nuclear repulsion energy	143.822158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3636	3302	0.00
2	Σ_g	2573	2336	0.00
3	Σ_g	2312	2099	0.00
4	Σ_g	653	593	0.00
5	Σ_u	3636	3301	245.79
6	Σ_u	2417	2195	0.00
7	Σ_u	1228	1115	1.88
8	Π_g	809	735	0.00
8	Π_g	809	735	0.00
9	Π_g	685	622	0.00
9	Π_g	685	622	0.00
10	Π_g	304	276	0.00
10	Π_g	304	276	0.00
11	Π_u	811	737	89.31
11	Π_u	811	737	89.31
12	Π_u	549	498	5.73
12	Π_u	549	498	5.73
13	Π_u	123	112	4.72
13	Π_u	123	112	4.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	0.000	-0.598
C3	0.000	0.000	1.986
C4	0.000	0.000	-1.986
C5	0.000	0.000	3.180
C6	0.000	0.000	-3.180
H7	0.000	0.000	4.244
H8	0.000	0.000	-4.244

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.1965	1.3873	2.5837	2.5815	3.7780	3.6453	4.8418
C2	1.1965		2.5837	1.3873	3.7780	2.5815	4.8418	3.6453
C3	1.3873	2.5837		3.9710	1.1942	5.1653	2.2581	6.2291
C4	2.5837	1.3873	3.9710		5.1653	1.1942	6.2291	2.2581
C5	2.5815	3.7780	1.1942	5.1653		6.3595	1.0638	7.4233
C6	3.7780	2.5815	5.1653	1.1942	6.3595		7.4233	1.0638
H7	3.6453	4.8418	2.2581	6.2291	1.0638	7.4233		8.4871
H8	4.8418	3.6453	6.2291	2.2581	7.4233	1.0638	8.4871

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: HF/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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Number	Element	Mulliken
1	C	0.264
2	C	0.264
3	C	0.216
4	C	0.216
5	C	-0.533
6	C	-0.533
7	H	0.054
8	H	0.054

<r²>	226.886
(<r²>)^1/2	15.063

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)