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	hartrees
Energy at 0K	-230.595382
Energy at 298.15K	-230.599379
HF Energy	-230.595382
Nuclear repulsion energy	175.421663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3151	0.00
2	A_g	3191	3063	0.00
3	A_g	3175	3048	0.00
4	A_g	2348	2254	0.00
5	A_g	1669	1602	0.00
6	A_g	1488	1429	0.00
7	A_g	1364	1309	0.00
8	A_g	1132	1086	0.00
9	A_g	731	702	0.00
10	A_g	560	537	0.00
11	A_g	234	225	0.00
12	A_u	1031	990	36.73
13	A_u	977	938	132.07
14	A_u	696	668	16.23
15	A_u	184	177	6.80
16	A_u	53	51	0.24
17	B_g	1026	985	0.00
18	B_g	976	937	0.00
19	B_g	740	710	0.00
20	B_g	403	387	0.00
21	B_u	3283	3151	12.76
22	B_u	3191	3063	5.07
23	B_u	3175	3048	13.54
24	B_u	1696	1628	16.25
25	B_u	1505	1445	6.04
26	B_u	1362	1307	2.50
27	B_u	1239	1190	24.89
28	B_u	1050	1008	2.20
29	B_u	550	528	6.99
30	B_u	110	105	2.93

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.023
C4	0.000	-2.023
C5	1.111	2.771
C6	-1.111	-2.771
H7	-0.976	2.505
H8	0.976	-2.505
H9	2.098	2.320
H10	1.057	3.855
H11	-2.098	-2.320
H12	-1.057	-3.855

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2150	1.4151	2.6300	2.4327	3.5570	2.1340	3.2622	2.7081	3.4146	3.6016	4.5854
C2	1.2150		2.6300	1.4151	3.5570	2.4327	3.2622	2.1340	3.6016	4.5854	2.7081	3.4146
C3	1.4151	2.6300		4.0451	1.3402	4.9211	1.0887	4.6318	2.1187	2.1149	4.8229	5.9713
C4	2.6300	1.4151	4.0451		4.9211	1.3402	4.6318	1.0887	4.8229	5.9713	2.1187	2.1149
C5	2.4327	3.5570	1.3402	4.9211		5.9720	2.1042	5.2785	1.0845	1.0845	6.0186	6.9716
C6	3.5570	2.4327	4.9211	1.3402	5.9720		5.2785	2.1042	6.0186	6.9716	1.0845	1.0845
H7	2.1340	3.2622	1.0887	4.6318	2.1042	5.2785		5.3774	3.0791	2.4395	4.9543	6.3604
H8	3.2622	2.1340	4.6318	1.0887	5.2785	2.1042	5.3774		4.9543	6.3604	3.0791	2.4395
H9	2.7081	3.6016	2.1187	4.8229	1.0845	6.0186	3.0791	4.9543		1.8541	6.2558	6.9338
H10	3.4146	4.5854	2.1149	5.9713	1.0845	6.9716	2.4395	6.3604	1.8541		6.9338	7.9934
H11	3.6016	2.7081	4.8229	2.1187	6.0186	1.0845	4.9543	3.0791	6.2558	6.9338		1.8541
H12	4.5854	3.4146	5.9713	2.1149	6.9716	1.0845	6.3604	2.4395	6.9338	7.9934	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.970
C1	C3	H7	116.324	C2	C1	C3	180.000
C2	C4	C6	123.970	C2	C4	H8	116.324
C3	C5	H9	121.446	C3	C5	H10	121.073
C4	C6	H11	121.446	C4	C6	H12	121.073
C5	C3	H7	119.706	C6	C4	H8	119.706
H9	C5	H10	117.480	H11	C6	H12	117.480

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.068
2	C	-0.068
3	C	-0.243
4	C	-0.243
5	C	-0.386
6	C	-0.386
7	H	0.249
8	H	0.249
9	H	0.228
10	H	0.221
11	H	0.228
12	H	0.221

	x	y	z
x	8.456	4.312	0.000
y	4.312	18.590	0.000
z	0.000	0.000	2.304

<r²>	246.975
(<r²>)^1/2	15.715

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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