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	hartrees
Energy at 0K	-229.365545
Energy at 298.15K	-229.363580
HF Energy	-229.365545
Nuclear repulsion energy	142.254552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3417	3398	0.00
2	Σ_g	2239	2227	0.00
3	Σ_g	2037	2025	0.00
4	Σ_g	637	633	0.00
5	Σ_u	3418	3398	295.56
6	Σ_u	2167	2154	3.14
7	Σ_u	1216	1209	4.20
8	Π_g	619	615	0.00
8	Π_g	619	615	0.00
9	Π_g	592	588	0.00
9	Π_g	592	588	0.00
10	Π_g	279	277	0.00
10	Π_g	279	277	0.00
11	Π_u	598	594	83.18
11	Π_u	598	594	83.18
12	Π_u	507	504	1.39
12	Π_u	507	504	1.39
13	Π_u	112	112	3.63
13	Π_u	112	112	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.622
C2	0.000	0.000	-0.622
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979
C5	0.000	0.000	3.213
C6	0.000	0.000	-3.213
H7	0.000	0.000	4.292
H8	0.000	0.000	-4.292

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2433	1.3575	2.6008	2.5911	3.8344	3.6703	4.9137
C2	1.2433		2.6008	1.3575	3.8344	2.5911	4.9137	3.6703
C3	1.3575	2.6008		3.9583	1.2336	5.1919	2.3128	6.2711
C4	2.6008	1.3575	3.9583		5.1919	1.2336	6.2711	2.3128
C5	2.5911	3.8344	1.2336	5.1919		6.4255	1.0793	7.5047
C6	3.8344	2.5911	5.1919	1.2336	6.4255		7.5047	1.0793
H7	3.6703	4.9137	2.3128	6.2711	1.0793	7.5047		8.5840
H8	4.9137	3.6703	6.2711	2.3128	7.5047	1.0793	8.5840

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: PBEPBE/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	0.266
2	C	0.266
3	C	0.440
4	C	0.440
5	C	-0.688
6	C	-0.688
7	H	-0.018
8	H	-0.018

<r²>	230.086
(<r²>)^1/2	15.169

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)