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	hartrees
Energy at 0K	-230.782221
Energy at 298.15K	-230.785355
Nuclear repulsion energy	170.235158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2966	2910	0.00
2	A	2347	2303	0.00
3	A	1389	1363	0.00
4	A	1308	1283	0.00
5	A	576	565	0.00
6	A	14	13	0.00
7	A	2965	2910	50.53
8	A	2241	2199	10.94
9	A	1348	1322	7.30
10	A	988	969	9.29
11	A	3041	2984	5.09
11	A	3041	2984	5.09
12	A	1408	1382	18.59
12	A	1408	1382	18.59
13	A	992	973	12.27
13	A	992	973	12.26
14	A	364	357	4.71
14	A	364	357	4.71
15	A	105	103	6.93
15	A	105	103	6.92
16	A	3041	2985	0.00
16	A	3041	2985	0.00
17	A	1408	1382	0.00
17	A	1408	1382	0.00
18	A	986	967	0.00
18	A	986	967	0.00
19	A	665	653	0.00
19	A	665	653	0.00
20	A	236	232	0.00
20	A	236	232	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.676
C2	0.000	0.000	-0.676
C3	0.000	0.000	1.901
C4	0.000	0.000	-1.901
C5	0.000	0.000	3.336
C6	0.000	0.000	-3.336
H7	0.000	1.027	3.743
H8	-0.890	-0.514	3.743
H9	0.890	-0.514	3.743
H10	0.000	1.027	-3.743
H11	0.890	-0.514	-3.743
H12	-0.890	-0.514	-3.743

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3528	1.2247	2.5776	2.6599	4.0127	3.2344	3.2344	3.2344	4.5376	4.5376	4.5376
C2	1.3528		2.5776	1.2247	4.0127	2.6599	4.5376	4.5376	4.5376	3.2344	3.2344	3.2344
C3	1.2247	2.5776		3.8023	1.4352	5.2374	2.1093	2.1093	2.1093	5.7372	5.7372	5.7372
C4	2.5776	1.2247	3.8023		5.2374	1.4352	5.7372	5.7372	5.7372	2.1093	2.1093	2.1093
C5	2.6599	4.0127	1.4352	5.2374		6.6726	1.1049	1.1049	1.1049	7.1538	7.1538	7.1538
C6	4.0127	2.6599	5.2374	1.4352	6.6726		7.1538	7.1538	7.1538	1.1049	1.1049	1.1049
H7	3.2344	4.5376	2.1093	5.7372	1.1049	7.1538		1.7791	1.7791	7.4868	7.6953	7.6953
H8	3.2344	4.5376	2.1093	5.7372	1.1049	7.1538	1.7791		1.7791	7.6953	7.6953	7.4868
H9	3.2344	4.5376	2.1093	5.7372	1.1049	7.1538	1.7791	1.7791		7.6953	7.4868	7.6953
H10	4.5376	3.2344	5.7372	2.1093	7.1538	1.1049	7.4868	7.6953	7.6953		1.7791	1.7791
H11	4.5376	3.2344	5.7372	2.1093	7.1538	1.1049	7.6953	7.6953	7.4868	1.7791		1.7791
H12	4.5376	3.2344	5.7372	2.1093	7.1538	1.1049	7.6953	7.4868	7.6953	1.7791	1.7791

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	111.619	C3	C5	H8	111.619
C3	C5	H9	111.619	C4	C6	H10	111.619
C4	C6	H11	111.619	C4	C6	H12	111.619
H7	C5	H8	107.240	H7	C5	H9	107.240
H8	C5	H9	107.240	H10	C6	H11	107.240
H10	C6	H12	107.240	H11	C6	H12	107.240

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: LSDA/6-31G**

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	0.832
2	C	0.832
3	C	-0.844
4	C	-0.844
5	C	-0.536
6	C	-0.536
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.183
12	H	0.183

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)