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	hartrees
Energy at 0K	-232.055510
Energy at 298.15K	-232.058699
Nuclear repulsion energy	169.529460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	2926	0.00
2	A	2390	2306	0.00
3	A	1398	1349	0.00
4	A	1310	1264	0.00
5	A	570	550	0.00
6	A	44	42	0.00
7	A	3031	2925	68.91
8	A	2283	2203	7.94
9	A	1381	1333	19.74
10	A	975	941	5.21
11	A	3113	3004	9.59
11	A	3113	3004	9.59
12	A	1439	1389	16.91
12	A	1439	1389	16.91
13	A	1030	994	4.77
13	A	1030	994	4.77
14	A	379	366	5.17
14	A	379	366	5.16
15	A	103	99	7.08
15	A	103	99	7.08
16	A	3113	3004	0.00
16	A	3113	3004	0.00
17	A	1439	1389	0.00
17	A	1439	1389	0.00
18	A	1024	988	0.00
18	A	1024	988	0.00
19	A	563	543	0.00
19	A	563	543	0.00
20	A	249	240	0.00
20	A	249	240	0.00

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	1.906
C4	0.000	0.000	-1.906
C5	0.000	0.000	3.358
C6	0.000	0.000	-3.358
H7	0.000	1.028	3.755
H8	-0.891	-0.514	3.755
H9	0.891	-0.514	3.755
H10	0.000	1.028	-3.755
H11	0.891	-0.514	-3.755
H12	-0.891	-0.514	-3.755

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3696	1.2210	2.5906	2.6732	4.0427	3.2376	3.2376	3.2376	4.5570	4.5570	4.5570
C2	1.3696		2.5906	1.2210	4.0427	2.6732	4.5570	4.5570	4.5570	3.2376	3.2376	3.2376
C3	1.2210	2.5906		3.8116	1.4522	5.2637	2.1156	2.1156	2.1156	5.7531	5.7531	5.7531
C4	2.5906	1.2210	3.8116		5.2637	1.4522	5.7531	5.7531	5.7531	2.1156	2.1156	2.1156
C5	2.6732	4.0427	1.4522	5.2637		6.7159	1.1022	1.1022	1.1022	7.1866	7.1866	7.1866
C6	4.0427	2.6732	5.2637	1.4522	6.7159		7.1866	7.1866	7.1866	1.1022	1.1022	1.1022
H7	3.2376	4.5570	2.1156	5.7531	1.1022	7.1866		1.7812	1.7812	7.5094	7.7177	7.7177
H8	3.2376	4.5570	2.1156	5.7531	1.1022	7.1866	1.7812		1.7812	7.7177	7.7177	7.5094
H9	3.2376	4.5570	2.1156	5.7531	1.1022	7.1866	1.7812	1.7812		7.7177	7.5094	7.7177
H10	4.5570	3.2376	5.7531	2.1156	7.1866	1.1022	7.5094	7.7177	7.7177		1.7812	1.7812
H11	4.5570	3.2376	5.7531	2.1156	7.1866	1.1022	7.7177	7.7177	7.5094	1.7812		1.7812
H12	4.5570	3.2376	5.7531	2.1156	7.1866	1.1022	7.7177	7.5094	7.7177	1.7812	1.7812

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	111.096	C3	C5	H8	111.096
C3	C5	H9	111.096	C4	C6	H10	111.096
C4	C6	H11	111.096	C4	C6	H12	111.096
H7	C5	H8	107.799	H7	C5	H9	107.799
H8	C5	H9	107.799	H10	C6	H11	107.799
H10	C6	H12	107.799	H11	C6	H12	107.799

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

using model chemistry: B3PW91/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	0.319
2	C	0.319
3	C	-0.497
4	C	-0.497
5	C	-0.070
6	C	-0.070
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.082

<r²>	294.350
(<r²>)^1/2	17.157

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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