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	hartrees
Energy at 0K	-232.175225
Energy at 298.15K	-232.179054
HF Energy	-232.175225
Nuclear repulsion energy	174.586842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3142	0.00
2	A_g	3171	3052	0.00
3	A_g	3154	3036	0.00
4	A_g	2278	2192	0.00
5	A_g	1644	1582	0.00
6	A_g	1447	1393	0.00
7	A_g	1325	1276	0.00
8	A_g	1086	1045	0.00
9	A_g	721	694	0.00
10	A_g	522	502	0.00
11	A_g	219	211	0.00
12	A_u	1005	967	48.08
13	A_u	936	901	91.37
14	A_u	681	656	14.12
15	A_u	183	176	7.54
16	A_u	52	50	0.17
17	B_g	999	962	0.00
18	B_g	937	902	0.00
19	B_g	699	673	0.00
20	B_g	372	358	0.00
21	B_u	3265	3142	19.53
22	B_u	3171	3052	12.11
23	B_u	3154	3036	21.97
24	B_u	1674	1611	43.02
25	B_u	1471	1415	5.46
26	B_u	1323	1274	1.70
27	B_u	1223	1177	16.89
28	B_u	1018	980	1.21
29	B_u	524	505	12.04
30	B_u	109	105	2.99

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.030
C4	0.000	-2.030
C5	1.111	2.795
C6	-1.111	-2.795
H7	-0.977	2.512
H8	0.977	-2.512
H9	2.104	2.356
H10	1.038	3.877
H11	-2.104	-2.356
H12	-1.038	-3.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2232	1.4188	2.6420	2.4497	3.5831	2.1365	3.2724	2.7330	3.4266	3.6378	4.6072
C2	1.2232		2.6420	1.4188	3.5831	2.4497	3.2724	2.1365	3.6378	4.6072	2.7330	3.4266
C3	1.4188	2.6420		4.0608	1.3486	4.9515	1.0893	4.6459	2.1286	2.1184	4.8651	5.9981
C4	2.6420	1.4188	4.0608		4.9515	1.3486	4.6459	1.0893	4.8651	5.9981	2.1286	2.1184
C5	2.4497	3.5831	1.3486	4.9515		6.0152	2.1074	5.3081	1.0850	1.0849	6.0720	7.0096
C6	3.5831	2.4497	4.9515	1.3486	6.0152		5.3081	2.1074	6.0720	7.0096	1.0850	1.0849
H7	2.1365	3.2724	1.0893	4.6459	2.1074	5.3081		5.3899	3.0847	2.4342	4.9965	6.3891
H8	3.2724	2.1365	4.6459	1.0893	5.3081	2.1074	5.3899		4.9965	6.3891	3.0847	2.4342
H9	2.7330	3.6378	2.1286	4.8651	1.0850	6.0720	3.0847	4.9965		1.8571	6.3175	6.9805
H10	3.4266	4.6072	2.1184	5.9981	1.0849	7.0096	2.4342	6.3891	1.8571		6.9805	8.0275
H11	3.6378	2.7330	4.8651	2.1286	6.0720	1.0850	4.9965	3.0847	6.3175	6.9805		1.8571
H12	4.6072	3.4266	5.9981	2.1184	7.0096	1.0849	6.3891	2.4342	6.9805	8.0275	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.529
C1	C3	H7	116.211	C2	C1	C3	180.000
C2	C4	C6	124.529	C2	C4	H8	116.211
C3	C5	H9	121.637	C3	C5	H10	120.655
C4	C6	H11	121.637	C4	C6	H12	120.655
C5	C3	H7	119.260	C6	C4	H8	119.260
H9	C5	H10	117.708	H11	C6	H12	117.708

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

using model chemistry: TPSSh/6-31+G**

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	0.153
2	C	0.153
3	C	-0.237
4	C	-0.237
5	C	-0.412
6	C	-0.412
7	H	0.174
8	H	0.174
9	H	0.163
10	H	0.158
11	H	0.163
12	H	0.158

	x	y	z
x	10.348	4.863	0.000
y	4.863	22.228	0.000
z	0.000	0.000	6.052

<r²>	250.217
(<r²>)^1/2	15.818

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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