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	hartrees
Energy at 0K	-229.473646
Energy at 298.15K	-229.471125
HF Energy	-229.166687
Nuclear repulsion energy	143.920541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3521	3521	0.00
2	Σ_g	2284	2284	0.00
3	Σ_g	2083	2083	0.00
4	Σ_g	635	635	0.00
5	Σ_u	3520	3520	251.75
6	Σ_u	2200	2200	0.25
7	Σ_u	1206	1206	1.28
8	Π_g	594	594	0.00
8	Π_g	594	594	0.00
9	Π_g	383	383	0.00
9	Π_g	383	383	0.00
10	Π_g	261	261	0.00
10	Π_g	261	261	0.00
11	Π_u	572	572	74.14
11	Π_u	572	572	74.14
12	Π_u	448	448	5.55
12	Π_u	448	448	5.55
13	Π_u	110	110	3.34
13	Π_u	110	110	3.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964
C5	0.000	0.000	3.177
C6	0.000	0.000	-3.177
H7	0.000	0.000	4.237
H8	0.000	0.000	-4.237

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2207	1.3535	2.5742	2.5664	3.7871	3.6270	4.8477
C2	1.2207		2.5742	1.3535	3.7871	2.5664	4.8477	3.6270
C3	1.3535	2.5742		3.9277	1.2129	5.1406	2.2735	6.2012
C4	2.5742	1.3535	3.9277		5.1406	1.2129	6.2012	2.2735
C5	2.5664	3.7871	1.2129	5.1406		6.3535	1.0606	7.4141
C6	3.7871	2.5664	5.1406	1.2129	6.3535		7.4141	1.0606
H7	3.6270	4.8477	2.2735	6.2012	1.0606	7.4141		8.4747
H8	4.8477	3.6270	6.2012	2.2735	7.4141	1.0606	8.4747

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=FULL/6-31G(2df,p)

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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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)