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	hartrees
Energy at 0K	-231.882141
Energy at 298.15K	-231.884998
Nuclear repulsion energy	169.609934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2953	2926	0.00
2	A	2298	2277	0.00
3	A	1368	1356	0.00
4	A	1289	1278	0.00
5	A	557	552	0.00
6	A	4	4	0.00
7	A	2952	2926	75.55
8	A	2199	2179	8.44
9	A	1356	1343	12.85
10	A	951	942	6.58
11	A	3015	2987	16.23
11	A	3015	2987	16.23
12	A	1421	1408	16.55
12	A	1421	1408	16.55
13	A	1004	994	5.59
13	A	1004	994	5.59
14	A	339	336	6.28
14	A	339	336	6.28
15	A	98	97	7.42
15	A	98	97	7.42
16	A	3015	2987	0.00
16	A	3015	2987	0.00
17	A	1421	1408	0.00
17	A	1421	1408	0.00
18	A	998	989	0.00
18	A	998	989	0.00
19	A	516	511	0.00
19	A	516	511	0.00
20	A	231	229	0.00
20	A	231	229	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
C3	0.000	0.000	1.904
C4	0.000	0.000	-1.904
C5	0.000	0.000	3.355
C6	0.000	0.000	-3.355
H7	0.000	1.028	3.755
H8	-0.890	-0.514	3.755
H9	0.890	-0.514	3.755
H10	0.000	1.028	-3.755
H11	0.890	-0.514	-3.755
H12	-0.890	-0.514	-3.755

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3606	1.2239	2.5845	2.6748	4.0355	3.2418	3.2418	3.2418	4.5527	4.5527	4.5527
C2	1.3606		2.5845	1.2239	4.0355	2.6748	4.5527	4.5527	4.5527	3.2418	3.2418	3.2418
C3	1.2239	2.5845		3.8085	1.4509	5.2594	2.1169	2.1169	2.1169	5.7517	5.7517	5.7517
C4	2.5845	1.2239	3.8085		5.2594	1.4509	5.7517	5.7517	5.7517	2.1169	2.1169	2.1169
C5	2.6748	4.0355	1.4509	5.2594		6.7103	1.1028	1.1028	1.1028	7.1839	7.1839	7.1839
C6	4.0355	2.6748	5.2594	1.4509	6.7103		7.1839	7.1839	7.1839	1.1028	1.1028	1.1028
H7	3.2418	4.5527	2.1169	5.7517	1.1028	7.1839		1.7801	1.7801	7.5098	7.7179	7.7179
H8	3.2418	4.5527	2.1169	5.7517	1.1028	7.1839	1.7801		1.7801	7.7179	7.7179	7.5098
H9	3.2418	4.5527	2.1169	5.7517	1.1028	7.1839	1.7801	1.7801		7.7179	7.5098	7.7179
H10	4.5527	3.2418	5.7517	2.1169	7.1839	1.1028	7.5098	7.7179	7.7179		1.7801	1.7801
H11	4.5527	3.2418	5.7517	2.1169	7.1839	1.1028	7.7179	7.7179	7.5098	1.7801		1.7801
H12	4.5527	3.2418	5.7517	2.1169	7.1839	1.1028	7.7179	7.5098	7.7179	1.7801	1.7801

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	111.255	C3	C5	H8	111.255
C3	C5	H9	111.255	C4	C6	H10	111.255
C4	C6	H11	111.255	C4	C6	H12	111.255
H7	C5	H8	107.630	H7	C5	H9	107.630
H8	C5	H9	107.630	H10	C6	H11	107.630
H10	C6	H12	107.630	H11	C6	H12	107.630

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

using model chemistry: PBEPBE/6-311G**

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	0.009
2	C	0.009
3	C	-0.191
4	C	-0.191
5	C	-0.281
6	C	-0.281
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	294.258
(<r²>)^1/2	17.154

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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