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	hartrees
Energy at 0K	-37.322021
Energy at 298.15K	-37.325975
HF Energy	-37.322021
Nuclear repulsion energy	87.302052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3166	0.00
2	A_g	3170	3069	0.00
3	A_g	3153	3054	0.00
4	A_g	2282	2210	0.00
5	A_g	1636	1585	0.00
6	A_g	1444	1398	0.00
7	A_g	1327	1285	0.00
8	A_g	1094	1060	0.00
9	A_g	719	696	0.00
10	A_g	508	492	0.00
11	A_g	198	192	0.00
12	A_u	1040	1007	45.42
13	A_u	995	963	200.60
14	A_u	718	696	21.43
15	A_u	194	188	9.25
16	A_u	51	49	0.15
17	B_g	1040	1007	0.00
18	B_g	995	964	0.00
19	B_g	810	784	0.00
20	B_g	458	444	0.00
21	B_u	3269	3165	56.32
22	B_u	3169	3069	44.23
23	B_u	3154	3054	19.30
24	B_u	1666	1614	43.84
25	B_u	1464	1417	6.81
26	B_u	1325	1283	2.23
27	B_u	1227	1188	30.47
28	B_u	1015	983	2.28
29	B_u	530	513	8.01
30	B_u	100	97	3.58

Atom	x (Å)	y (Å)
C1	0.000	0.630
C2	0.000	-0.630
C3	0.000	2.079
C4	0.000	-2.079
C5	1.141	2.844
C6	-1.141	-2.844
H7	-0.979	2.571
H8	0.979	-2.571
H9	2.136	2.392
H10	1.077	3.936
H11	-2.136	-2.392
H12	-1.077	-3.936

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2605	1.4483	2.7088	2.4907	3.6571	2.1733	3.3472	2.7688	3.4773	3.7010	4.6921
C2	1.2605		2.7088	1.4483	3.6571	2.4907	3.3472	2.1733	3.7010	4.6921	2.7688	3.4773
C3	1.4483	2.7088		4.1571	1.3742	5.0533	1.0955	4.7511	2.1587	2.1477	4.9548	6.1108
C4	2.7088	1.4483	4.1571		5.0533	1.3742	4.7511	1.0955	4.9548	6.1108	2.1587	2.1477
C5	2.4907	3.6571	1.3742	5.0533		6.1292	2.1375	5.4173	1.0925	1.0942	6.1773	7.1344
C6	3.6571	2.4907	5.0533	1.3742	6.1292		5.4173	2.1375	6.1773	7.1344	1.0925	1.0942
H7	2.1733	3.3472	1.0955	4.7511	2.1375	5.4173		5.5014	3.1197	2.4685	5.0960	6.5079
H8	3.3472	2.1733	4.7511	1.0955	5.4173	2.1375	5.5014		5.0960	6.5079	3.1197	2.4685
H9	2.7688	3.7010	2.1587	4.9548	1.0925	6.1773	3.1197	5.0960		1.8721	6.4139	7.0977
H10	3.4773	4.6921	2.1477	6.1108	1.0942	7.1344	2.4685	6.5079	1.8721		7.0977	8.1625
H11	3.7010	2.7688	4.9548	2.1587	6.1773	1.0925	5.0960	3.1197	6.4139	7.0977		1.8721
H12	4.6921	3.4773	6.1108	2.1477	7.1344	1.0942	6.5079	2.4685	7.0977	8.1625	1.8721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.859
C1	C3	H7	116.690	C2	C1	C3	180.000
C2	C4	C6	123.859	C2	C4	H8	116.690
C3	C5	H9	121.706	C3	C5	H10	120.516
C4	C6	H11	121.706	C4	C6	H12	120.516
C5	C3	H7	119.451	C6	C4	H8	119.451
H9	C5	H10	117.778	H11	C6	H12	117.778

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

using model chemistry: B3LYP/CEP-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	-1.057
2	C	-1.057
3	C	0.868
4	C	0.868
5	C	-0.540
6	C	-0.540
7	H	0.279
8	H	0.279
9	H	0.261
10	H	0.189
11	H	0.261
12	H	0.189

	x	y	z
x	9.442	5.359	0.000
y	5.359	20.919	0.000
z	0.000	0.000	3.599

<r²>	202.521
(<r²>)^1/2	14.231

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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