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	hartrees
Energy at 0K	-231.887281
Energy at 298.15K	-231.891000
HF Energy	-231.887281
Nuclear repulsion energy	174.487424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3178	3149	0.00
2	A_g	3084	3056	0.00
3	A_g	3060	3032	0.00
4	A_g	2224	2204	0.00
5	A_g	1589	1574	0.00
6	A_g	1386	1374	0.00
7	A_g	1275	1264	0.00
8	A_g	1049	1039	0.00
9	A_g	710	703	0.00
10	A_g	516	511	0.00
11	A_g	215	213	0.00
12	A_u	969	960	42.04
13	A_u	890	882	77.01
14	A_u	658	652	11.84
15	A_u	175	173	6.17
16	A_u	58	57	0.15
17	B_g	963	954	0.00
18	B_g	891	883	0.00
19	B_g	675	669	0.00
20	B_g	357	353	0.00
21	B_u	3178	3149	15.39
22	B_u	3084	3056	6.46
23	B_u	3060	3032	22.83
24	B_u	1626	1611	32.75
25	B_u	1412	1399	5.38
26	B_u	1273	1262	2.15
27	B_u	1199	1188	13.62
28	B_u	988	979	2.51
29	B_u	515	510	10.34
30	B_u	106	105	2.44

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.026
C4	0.000	-2.026
C5	1.109	2.797
C6	-1.109	-2.797
H7	-0.985	2.509
H8	0.985	-2.509
H9	2.108	2.357
H10	1.034	3.885
H11	-2.108	-2.357
H12	-1.034	-3.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2255	1.4134	2.6389	2.4495	3.5855	2.1368	3.2736	2.7361	3.4320	3.6419	4.6154
C2	1.2255		2.6389	1.4134	3.5855	2.4495	3.2736	2.1368	3.6419	4.6154	2.7361	3.4320
C3	1.4134	2.6389		4.0523	1.3506	4.9488	1.0968	4.6410	2.1339	2.1272	4.8637	6.0012
C4	2.6389	1.4134	4.0523		4.9488	1.3506	4.6410	1.0968	4.8637	6.0012	2.1339	2.1272
C5	2.4495	3.5855	1.3506	4.9488		6.0174	2.1135	5.3075	1.0916	1.0912	6.0755	7.0173
C6	3.5855	2.4495	4.9488	1.3506	6.0174		5.3075	2.1135	6.0755	7.0173	1.0916	1.0912
H7	2.1368	3.2736	1.0968	4.6410	2.1135	5.3075		5.3910	3.0966	2.4428	4.9941	6.3948
H8	3.2736	2.1368	4.6410	1.0968	5.3075	2.1135	5.3910		4.9941	6.3948	3.0966	2.4428
H9	2.7361	3.6419	2.1339	4.8637	1.0916	6.0755	3.0966	4.9941		1.8685	6.3243	6.9883
H10	3.4320	4.6154	2.1272	6.0012	1.0912	7.0173	2.4428	6.3948	1.8685		6.9883	8.0410
H11	3.6419	2.7361	4.8637	2.1339	6.0755	1.0916	4.9941	3.0966	6.3243	6.9883		1.8685
H12	4.6154	3.4320	6.0012	2.1272	7.0173	1.0912	6.3948	2.4428	6.9883	8.0410	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.794
C1	C3	H7	116.130	C2	C1	C3	180.000
C2	C4	C6	124.794	C2	C4	H8	116.130
C3	C5	H9	121.439	C3	C5	H10	120.822
C4	C6	H11	121.439	C4	C6	H12	120.822
C5	C3	H7	119.076	C6	C4	H8	119.076
H9	C5	H10	117.739	H11	C6	H12	117.739

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

using model chemistry: PBEPBE/6-311G**

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	0.001
2	C	0.001
3	C	-0.191
4	C	-0.191
5	C	-0.183
6	C	-0.183
7	H	0.127
8	H	0.127
9	H	0.123
10	H	0.122
11	H	0.123
12	H	0.122

	x	y	z
x	9.838	4.835	0.000
y	4.835	22.052	0.000
z	0.000	0.000	4.364

<r²>	250.131
(<r²>)^1/2	15.816

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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