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	hartrees
Energy at 0K	-229.601566
Energy at 298.15K	-229.599834
HF Energy	-229.601566
Nuclear repulsion energy	143.850119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3490	3490	0.00
2	Σ_g	2390	2390	0.00
3	Σ_g	2161	2161	0.00
4	Σ_g	634	634	0.00
5	Σ_u	3490	3490	256.52
6	Σ_u	2274	2274	0.01
7	Σ_u	1200	1200	2.66
8	Π_g	720	720	0.00
8	Π_g	720	720	0.00
9	Π_g	605	605	0.00
9	Π_g	605	605	0.00
10	Π_g	275	275	0.00
10	Π_g	275	275	0.00
11	Π_u	722	722	79.52
11	Π_u	722	722	79.52
12	Π_u	496	496	5.01
12	Π_u	496	496	5.01
13	Π_u	118	118	4.34
13	Π_u	118	118	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.605
C2	0.000	0.000	-0.605
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
C5	0.000	0.000	3.178
C6	0.000	0.000	-3.178
H7	0.000	0.000	4.242
H8	0.000	0.000	-4.242

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2095	1.3701	2.5796	2.5734	3.7829	3.6372	4.8468
C2	1.2095		2.5796	1.3701	3.7829	2.5734	4.8468	3.6372
C3	1.3701	2.5796		3.9497	1.2033	5.1530	2.2672	6.2168
C4	2.5796	1.3701	3.9497		5.1530	1.2033	6.2168	2.2672
C5	2.5734	3.7829	1.2033	5.1530		6.3563	1.0638	7.4202
C6	3.7829	2.5734	5.1530	1.2033	6.3563		7.4202	1.0638
H7	3.6372	4.8468	2.2672	6.2168	1.0638	7.4202		8.4840
H8	4.8468	3.6372	6.2168	2.2672	7.4202	1.0638	8.4840

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: M06-2X/6-311G**

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	-0.064
2	C	-0.064
3	C	-0.224
4	C	-0.224
5	C	0.140
6	C	0.140
7	H	0.149
8	H	0.149

<r²>	226.227
(<r²>)^1/2	15.041

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)