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	hartrees
Energy at 0K	-227.469551
Energy at 298.15K
HF Energy	-226.907470
Nuclear repulsion energy	142.073678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3419	3286	0.00
2	Σ_g	2336	2245	0.00
3	Σ_g	2072	1991	0.00
4	Σ_g	598	575	0.00
5	Σ_u	3419	3286	138.40
6	Σ_u	2180	2095	1.18
7	Σ_u	1120	1077	1.18
8	Π_g	571	549	0.00
8	Π_g	571	549	0.00
9	Π_g	146	141	0.00
9	Π_g	146	141	0.00
10	Π_g	1160i	1115i	0.00
10	Π_g	1160i	1115i	0.00
11	Π_u	568	546	86.87
11	Π_u	568	546	86.87
12	Π_u	102	98	4.23
12	Π_u	102	98	4.23
13	Π_u	466i	448i	11.52
13	Π_u	466i	448i	11.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	1.998
C4	0.000	0.000	-1.998
C5	0.000	0.000	3.220
C6	0.000	0.000	-3.220
H7	0.000	0.000	4.289
H8	0.000	0.000	-4.289

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2237	1.3857	2.6094	2.6078	3.8315	3.6772	4.9010
C2	1.2237		2.6094	1.3857	3.8315	2.6078	4.9010	3.6772
C3	1.3857	2.6094		3.9950	1.2222	5.2172	2.2916	6.2866
C4	2.6094	1.3857	3.9950		5.2172	1.2222	6.2866	2.2916
C5	2.6078	3.8315	1.2222	5.2172		6.4394	1.0694	7.5088
C6	3.8315	2.6078	5.2172	1.2222	6.4394		7.5088	1.0694
H7	3.6772	4.9010	2.2916	6.2866	1.0694	7.5088		8.5782
H8	4.9010	3.6772	6.2866	2.2916	7.5088	1.0694	8.5782

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: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)