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	hartrees
Energy at 0K	-231.834918
Energy at 298.15K	-231.838649
HF Energy	-231.834918
Nuclear repulsion energy	174.068871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3158	0.00
2	A_g	3106	3063	0.00
3	A_g	3076	3034	0.00
4	A_g	2236	2206	0.00
5	A_g	1604	1582	0.00
6	A_g	1397	1378	0.00
7	A_g	1282	1264	0.00
8	A_g	1052	1038	0.00
9	A_g	714	704	0.00
10	A_g	510	503	0.00
11	A_g	212	209	0.00
12	A_u	971	958	36.36
13	A_u	882	870	66.38
14	A_u	663	653	9.91
15	A_u	184	182	4.23
16	A_u	59	58	0.12
17	B_g	965	951	0.00
18	B_g	884	872	0.00
19	B_g	687	677	0.00
20	B_g	376	371	0.00
21	B_u	3202	3158	15.47
22	B_u	3106	3063	5.04
23	B_u	3076	3034	25.76
24	B_u	1641	1618	27.45
25	B_u	1423	1404	4.23
26	B_u	1280	1263	2.89
27	B_u	1207	1191	13.19
28	B_u	992	978	2.48
29	B_u	513	506	9.48
30	B_u	108	106	2.03

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.031
C4	0.000	-2.031
C5	1.113	2.802
C6	-1.113	-2.802
H7	-0.985	2.518
H8	0.985	-2.518
H9	2.114	2.362
H10	1.039	3.892
H11	-2.114	-2.362
H12	-1.039	-3.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2315	1.4153	2.6469	2.4537	3.5949	2.1418	3.2846	2.7418	3.4374	3.6519	4.6264
C2	1.2315		2.6469	1.4153	3.5949	2.4537	3.2846	2.1418	3.6519	4.6264	2.7418	3.4374
C3	1.4153	2.6469		4.0622	1.3544	4.9601	1.0985	4.6542	2.1394	2.1316	4.8753	6.0140
C4	2.6469	1.4153	4.0622		4.9601	1.3544	4.6542	1.0985	4.8753	6.0140	2.1394	2.1316
C5	2.4537	3.5949	1.3544	4.9601		6.0309	2.1174	5.3217	1.0928	1.0926	6.0899	7.0323
C6	3.5949	2.4537	4.9601	1.3544	6.0309		5.3217	2.1174	6.0899	7.0323	1.0928	1.0926
H7	2.1418	3.2846	1.0985	4.6542	2.1174	5.3217		5.4069	3.1023	2.4463	5.0088	6.4104
H8	3.2846	2.1418	4.6542	1.0985	5.3217	2.1174	5.4069		5.0088	6.4104	3.1023	2.4463
H9	2.7418	3.6519	2.1394	4.8753	1.0928	6.0899	3.1023	5.0088		1.8701	6.3396	7.0042
H10	3.4374	4.6264	2.1316	6.0140	1.0926	7.0323	2.4463	6.4104	1.8701		7.0042	8.0574
H11	3.6519	2.7418	4.8753	2.1394	6.0899	1.0928	5.0088	3.1023	6.3396	7.0042		1.8701
H12	4.6264	3.4374	6.0140	2.1316	7.0323	1.0926	6.4104	2.4463	7.0042	8.0574	1.8701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.713
C1	C3	H7	116.294	C2	C1	C3	180.000
C2	C4	C6	124.713	C2	C4	H8	116.294
C3	C5	H9	121.536	C3	C5	H10	120.793
C4	C6	H11	121.536	C4	C6	H12	120.793
C5	C3	H7	118.992	C6	C4	H8	118.992
H9	C5	H10	117.671	H11	C6	H12	117.671

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

using model chemistry: PBEPBE/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	0.039
2	C	0.039
3	C	-0.185
4	C	-0.185
5	C	-0.229
6	C	-0.229
7	H	0.130
8	H	0.130
9	H	0.124
10	H	0.121
11	H	0.124
12	H	0.121

	x	y	z
x	9.241	4.681	0.000
y	4.681	21.474	0.000
z	0.000	0.000	3.293

<r²>	250.771
(<r²>)^1/2	15.836

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

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

States and conformations

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