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	hartrees
Energy at 0K	-232.033210
Energy at 298.15K	-232.036359
Nuclear repulsion energy	169.774858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	2927	0.00
2	A	2404	2311	0.00
3	A	1398	1344	0.00
4	A	1311	1260	0.00
5	A	571	549	0.00
6	A	26	25	0.00
7	A	3045	2926	64.38
8	A	2295	2206	8.59
9	A	1379	1326	20.24
10	A	980	942	5.27
11	A	3126	3005	0.00
11	A	3126	3005	0.00
12	A	1437	1382	0.00
12	A	1437	1382	0.00
13	A	1027	988	0.00
13	A	1027	988	0.00
14	A	554	533	0.00
14	A	554	533	0.00
15	A	250	240	0.00
15	A	250	240	0.00
16	A	3126	3005	9.39
16	A	3126	3005	9.39
17	A	1437	1382	16.41
17	A	1437	1382	16.41
18	A	1021	981	5.09
18	A	1021	981	5.09
19	A	380	366	5.08
19	A	380	366	5.08
20	A	103	99	6.94
20	A	103	99	6.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	0.000	-0.685
C3	0.000	0.000	1.904
C4	0.000	0.000	-1.904
C5	0.000	0.000	3.353
C6	0.000	0.000	-3.353
H7	0.000	1.026	3.749
H8	-0.888	-0.513	3.749
H9	0.888	-0.513	3.749
H10	0.000	-1.026	-3.749
H11	0.888	0.513	-3.749
H12	-0.888	0.513	-3.749

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3696	1.2190	2.5886	2.6687	4.0383	3.2318	3.2318	3.2318	4.5513	4.5513	4.5513
C2	1.3696		2.5886	1.2190	4.0383	2.6687	4.5513	4.5513	4.5513	3.2318	3.2318	3.2318
C3	1.2190	2.5886		3.8076	1.4497	5.2573	2.1116	2.1116	2.1116	5.7456	5.7456	5.7456
C4	2.5886	1.2190	3.8076		5.2573	1.4497	5.7456	5.7456	5.7456	2.1116	2.1116	2.1116
C5	2.6687	4.0383	1.4497	5.2573		6.7070	1.0997	1.0997	1.0997	7.1766	7.1766	7.1766
C6	4.0383	2.6687	5.2573	1.4497	6.7070		7.1766	7.1766	7.1766	1.0997	1.0997	1.0997
H7	3.2318	4.5513	2.1116	5.7456	1.0997	7.1766		1.7769	1.7769	7.7745	7.5687	7.5687
H8	3.2318	4.5513	2.1116	5.7456	1.0997	7.1766	1.7769		1.7770	7.5687	7.7745	7.5687
H9	3.2318	4.5513	2.1116	5.7456	1.0997	7.1766	1.7769	1.7770		7.5687	7.5687	7.7745
H10	4.5513	3.2318	5.7456	2.1116	7.1766	1.0997	7.7745	7.5687	7.5687		1.7769	1.7769
H11	4.5513	3.2318	5.7456	2.1116	7.1766	1.0997	7.5687	7.7745	7.5687	1.7769		1.7770
H12	4.5513	3.2318	5.7456	2.1116	7.1766	1.0997	7.5687	7.5687	7.7745	1.7769	1.7770

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	111.102	C3	C5	H8	111.102
C3	C5	H9	111.102	C4	C6	H10	111.102
C4	C6	H11	111.102	C4	C6	H12	111.102
H7	C5	H8	107.792	H7	C5	H9	107.792
H8	C5	H9	107.792	H10	C6	H11	107.792
H10	C6	H12	107.792	H11	C6	H12	107.792

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	0.258
2	C	0.258
3	C	-0.465
4	C	-0.465
5	C	-0.007
6	C	-0.007
7	H	0.071
8	H	0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071

<r²>	293.653
(<r²>)^1/2	17.136

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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