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	hartrees
Energy at 0K	-228.953921
Energy at 298.15K	-228.951653
HF Energy	-228.181424
Nuclear repulsion energy	141.356305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3492	3319	0.00
2	Σ_g	2203	2094	0.00
3	Σ_g	1996	1897	0.00
4	Σ_g	622	592	0.00
5	Σ_u	3492	3319	236.81
6	Σ_u	2120	2015	0.74
7	Σ_u	1185	1127	1.51
8	Π_g	593	564	0.00
8	Π_g	593	564	0.00
9	Π_g	491	467	0.00
9	Π_g	491	467	0.00
10	Π_g	261	248	0.00
10	Π_g	261	248	0.00
11	Π_u	593	564	81.41
11	Π_u	593	564	81.41
12	Π_u	464	441	0.50
12	Π_u	464	441	0.50
13	Π_u	111	105	3.33
13	Π_u	111	105	3.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.623
C2	0.000	0.000	-0.623
C3	0.000	0.000	1.996
C4	0.000	0.000	-1.996
C5	0.000	0.000	3.235
C6	0.000	0.000	-3.235
H7	0.000	0.000	4.311
H8	0.000	0.000	-4.311

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2462	1.3731	2.6193	2.6121	3.8583	3.6879	4.9341
C2	1.2462		2.6193	1.3731	3.8583	2.6121	4.9341	3.6879
C3	1.3731	2.6193		3.9924	1.2390	5.2314	2.3148	6.3072
C4	2.6193	1.3731	3.9924		5.2314	1.2390	6.3072	2.3148
C5	2.6121	3.8583	1.2390	5.2314		6.4705	1.0758	7.5462
C6	3.8583	2.6121	5.2314	1.2390	6.4705		7.5462	1.0758
H7	3.6879	4.9341	2.3148	6.3072	1.0758	7.5462		8.6220
H8	4.9341	3.6879	6.3072	2.3148	7.5462	1.0758	8.6220

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: MP2=FULL/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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All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)