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	hartrees
Energy at 0K	-231.876691
Energy at 298.15K	-231.880598
HF Energy	-231.876691
Nuclear repulsion energy	175.242409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3291	3140	0.00
2	A_g	3194	3048	0.00
3	A_g	3177	3032	0.00
4	A_g	2333	2226	0.00
5	A_g	1680	1604	0.00
6	A_g	1443	1377	0.00
7	A_g	1325	1265	0.00
8	A_g	1088	1038	0.00
9	A_g	733	700	0.00
10	A_g	540	516	0.00
11	A_g	225	215	0.00
12	A_u	1017	970	36.42
13	A_u	944	901	78.02
14	A_u	690	658	10.46
15	A_u	189	181	4.88
16	A_u	55	52	0.13
17	B_g	1012	965	0.00
18	B_g	944	901	0.00
19	B_g	717	684	0.00
20	B_g	388	370	0.00
21	B_u	3291	3140	13.70
22	B_u	3194	3048	7.36
23	B_u	3178	3032	20.90
24	B_u	1714	1636	23.96
25	B_u	1466	1399	4.94
26	B_u	1324	1263	5.44
27	B_u	1234	1178	17.35
28	B_u	1021	974	2.14
29	B_u	528	504	10.22
30	B_u	111	106	2.26

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.024
C4	0.000	-2.024
C5	1.106	2.781
C6	-1.106	-2.781
H7	-0.977	2.507
H8	0.977	-2.507
H9	2.097	2.337
H10	1.039	3.864
H11	-2.097	-2.337
H12	-1.039	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2169	1.4157	2.6327	2.4379	3.5654	2.1350	3.2650	2.7175	3.4170	3.6157	4.5912
C2	1.2169		2.6327	1.4157	3.5654	2.4379	3.2650	2.1350	3.6157	4.5912	2.7175	3.4170
C3	1.4157	2.6327		4.0484	1.3404	4.9308	1.0894	4.6353	2.1198	2.1127	4.8393	5.9788
C4	2.6327	1.4157	4.0484		4.9308	1.3404	4.6353	1.0894	4.8393	5.9788	2.1198	2.1127
C5	2.4379	3.5654	1.3404	4.9308		5.9858	2.1009	5.2896	1.0850	1.0847	6.0379	6.9823
C6	3.5654	2.4379	4.9308	1.3404	5.9858		5.2896	2.1009	6.0379	6.9823	1.0850	1.0847
H7	2.1350	3.2650	1.0894	4.6353	2.1009	5.2896		5.3811	3.0778	2.4298	4.9722	6.3709
H8	3.2650	2.1350	4.6353	1.0894	5.2896	2.1009	5.3811		4.9722	6.3709	3.0778	2.4298
H9	2.7175	3.6157	2.1198	4.8393	1.0850	6.0379	3.0778	4.9722		1.8565	6.2798	6.9488
H10	3.4170	4.5912	2.1127	5.9788	1.0847	6.9823	2.4298	6.3709	1.8565		6.9488	8.0018
H11	3.6157	2.7175	4.8393	2.1198	6.0379	1.0850	4.9722	3.0778	6.2798	6.9488		1.8565
H12	4.5912	3.4170	5.9788	2.1127	6.9823	1.0847	6.3709	2.4298	6.9488	8.0018	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.369
C1	C3	H7	116.313	C2	C1	C3	180.000
C2	C4	C6	124.369	C2	C4	H8	116.313
C3	C5	H9	121.502	C3	C5	H10	120.829
C4	C6	H11	121.502	C4	C6	H12	120.829
C5	C3	H7	119.318	C6	C4	H8	119.318
H9	C5	H10	117.669	H11	C6	H12	117.669

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: HSEh1PBE/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	-0.004
2	C	-0.004
3	C	-0.167
4	C	-0.167
5	C	-0.258
6	C	-0.258
7	H	0.151
8	H	0.151
9	H	0.141
10	H	0.136
11	H	0.141
12	H	0.136

	x	y	z
x	9.085	4.440	0.000
y	4.440	19.766	0.000
z	0.000	0.000	3.262

<r²>	247.614
(<r²>)^1/2	15.736

All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)