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	hartrees
Energy at 0K	-230.608792
Energy at 298.15K	-230.613042
HF Energy	-230.608792
Nuclear repulsion energy	176.005681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3415	3082	0.00
2	A_g	3341	3015	0.00
3	A_g	3322	2998	0.00
4	A_g	2529	2282	0.00
5	A_g	1832	1654	0.00
6	A_g	1562	1410	0.00
7	A_g	1435	1295	0.00
8	A_g	1180	1065	0.00
9	A_g	771	696	0.00
10	A_g	598	540	0.00
11	A_g	257	232	0.00
12	A_u	1121	1012	22.70
13	A_u	1087	981	104.76
14	A_u	751	678	9.00
15	A_u	199	180	6.22
16	A_u	38	35	0.12
17	B_g	1119	1010	0.00
18	B_g	1087	981	0.00
19	B_g	789	712	0.00
20	B_g	427	385	0.00
21	B_u	3414	3082	27.50
22	B_u	3340	3015	29.81
23	B_u	3322	2999	10.40
24	B_u	1854	1673	17.56
25	B_u	1577	1423	5.68
26	B_u	1431	1291	10.74
27	B_u	1278	1154	28.80
28	B_u	1086	980	0.09
29	B_u	568	513	11.44
30	B_u	122	110	2.67

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	0.000	-0.596
C3	0.000	2.033
C4	0.000	-2.033
C5	1.097	2.771
C6	-1.097	-2.771
H7	-0.968	2.506
H8	0.968	-2.506
H9	2.077	2.328
H10	1.040	3.844
H11	-2.077	-2.328
H12	-1.040	-3.844

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1920	1.4369	2.6289	2.4360	3.5411	2.1410	3.2493	2.7042	3.4104	3.5864	4.5602
C2	1.1920		2.6289	1.4369	3.5411	2.4360	3.2493	2.1410	3.5864	4.5602	2.7042	3.4104
C3	1.4369	2.6289		4.0659	1.3224	4.9275	1.0769	4.6408	2.0977	2.0884	4.8301	5.9683
C4	2.6289	1.4369	4.0659		4.9275	1.3224	4.6408	1.0769	4.8301	5.9683	2.0977	2.0884
C5	2.4360	3.5411	1.3224	4.9275		5.9604	2.0818	5.2783	1.0750	1.0749	6.0060	6.9515
C6	3.5411	2.4360	4.9275	1.3224	5.9604		5.2783	2.0818	6.0060	6.9515	1.0750	1.0749
H7	2.1410	3.2493	1.0769	4.6408	2.0818	5.2783		5.3724	3.0496	2.4124	4.9594	6.3504
H8	3.2493	2.1410	4.6408	1.0769	5.2783	2.0818	5.3724		4.9594	6.3504	3.0496	2.4124
H9	2.7042	3.5864	2.0977	4.8301	1.0750	6.0060	3.0496	4.9594		1.8371	6.2393	6.9142
H10	3.4104	4.5602	2.0884	5.9683	1.0749	6.9515	2.4124	6.3504	1.8371		6.9142	7.9644
H11	3.5864	2.7042	4.8301	2.0977	6.0060	1.0750	4.9594	3.0496	6.2393	6.9142		1.8371
H12	4.5602	3.4104	5.9683	2.0884	6.9515	1.0749	6.3504	2.4124	6.9142	7.9644	1.8371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.915
C1	C3	H7	116.051	C2	C1	C3	180.000
C2	C4	C6	123.915	C2	C4	H8	116.051
C3	C5	H9	121.751	C3	C5	H10	120.836
C4	C6	H11	121.751	C4	C6	H12	120.836
C5	C3	H7	120.034	C6	C4	H8	120.034
H9	C5	H10	117.413	H11	C6	H12	117.413

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

using model chemistry: HF/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	-0.101
2	C	-0.101
3	C	-0.093
4	C	-0.093
5	C	-0.254
6	C	-0.254
7	H	0.164
8	H	0.164
9	H	0.147
10	H	0.138
11	H	0.147
12	H	0.138

	x	y	z
x	9.119	4.168	0.000
y	4.168	16.774	0.000
z	0.000	0.000	3.217

<r²>	246.582
(<r²>)^1/2	15.703

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

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

States and conformations

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