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	hartrees
Energy at 0K	-231.512573
Energy at 298.15K	-231.515830
HF Energy	-230.617896
Nuclear repulsion energy	172.535771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3250	3128
2	A_g	3166	3047
3	A_g	3146	3028
4	A_g	2236	2152
5	A_g	1621	1560
6	A_g	1420	1367
7	A_g	1301	1252
8	A_g	1059	1019
9	A_g	694	668
10	A_g	427	411
11	A_g	127	122
12	A_u	971	934
13	A_u	912	878
14	A_u	652	628
15	A_u	159	153
16	A_u	39	37
17	B_g	968	931
18	B_g	913	879
19	B_g	643	619
20	B_g	211	203
21	B_u	3250	3128
22	B_u	3165	3047
23	B_u	3146	3028
24	B_u	1647	1585
25	B_u	1441	1387
26	B_u	1298	1250
27	B_u	1194	1149
28	B_u	998	960
29	B_u	505	486
30	B_u	102	98

Atom	x (Å)	y (Å)
C1	0.000	0.619
C2	0.000	-0.619
C3	0.000	2.063
C4	0.000	-2.063
C5	1.134	2.816
C6	-1.134	-2.816
H7	-0.982	2.554
H8	0.982	-2.554
H9	2.127	2.352
H10	1.076	3.910
H11	-2.127	-2.352
H12	-1.076	-3.910

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2380	1.4441	2.6821	2.4728	3.6176	2.1700	3.3215	2.7437	3.4624	3.6539	4.6550
C2	1.2380		2.6821	1.4441	3.6176	2.4728	3.3215	2.1700	3.6539	4.6550	2.7437	3.4624
C3	1.4441	2.6821		4.1262	1.3617	5.0094	1.0980	4.7204	2.1467	2.1374	4.9007	6.0692
C4	2.6821	1.4441	4.1262		5.0094	1.3617	4.7204	1.0980	4.9007	6.0692	2.1467	2.1374
C5	2.4728	3.6176	1.3617	5.0094		6.0722	2.1329	5.3723	1.0959	1.0954	6.1112	7.0800
C6	3.6176	2.4728	5.0094	1.3617	6.0722		5.3723	2.1329	6.1112	7.0800	1.0959	1.0954
H7	2.1700	3.3215	1.0980	4.7204	2.1329	5.3723		5.4726	3.1159	2.4647	5.0377	6.4646
H8	3.3215	2.1700	4.7204	1.0980	5.3723	2.1329	5.4726		5.0377	6.4646	3.1159	2.4647
H9	2.7437	3.6539	2.1467	4.9007	1.0959	6.1112	3.1159	5.0377		1.8796	6.3423	7.0335
H10	3.4624	4.6550	2.1374	6.0692	1.0954	7.0800	2.4647	6.4646	1.8796		7.0335	8.1107
H11	3.6539	2.7437	4.9007	2.1467	6.1112	1.0959	5.0377	3.1159	6.3423	7.0335		1.8796
H12	4.6550	3.4624	6.0692	2.1374	7.0800	1.0954	6.4646	2.4647	7.0335	8.1107	1.8796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.576
C1	C3	H7	116.553	C2	C1	C3	180.000
C2	C4	C6	123.576	C2	C4	H8	116.553
C3	C5	H9	121.358	C3	C5	H10	120.512
C4	C6	H11	121.358	C4	C6	H12	120.512
C5	C3	H7	119.871	C6	C4	H8	119.871
H9	C5	H10	118.130	H11	C6	H12	118.130

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

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