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	hartrees
Energy at 0K	-231.443249
Energy at 298.15K	-231.446958
HF Energy	-230.613126
Nuclear repulsion energy	173.039150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3146	0.00
2	A_g	3196	3066	0.00
3	A_g	3177	3048	0.00
4	A_g	2309	2215	0.00
5	A_g	1676	1608	0.00
6	A_g	1439	1380	0.00
7	A_g	1320	1267	0.00
8	A_g	1083	1039	0.00
9	A_g	715	686	0.00
10	A_g	511	490	0.00
11	A_g	210	201	0.00
12	A_u	999	959	43.06
13	A_u	935	897	52.22
14	A_u	669	641	8.47
15	A_u	177	170	5.60
16	A_u	35	34	0.08
17	B_g	997	956	0.00
18	B_g	936	898	0.00
19	B_g	667	640	0.00
20	B_g	335	322	0.00
21	B_u	3279	3146	16.64
22	B_u	3195	3066	21.67
23	B_u	3177	3048	4.37
24	B_u	1701	1632	21.96
25	B_u	1458	1399	5.45
26	B_u	1317	1263	7.28
27	B_u	1209	1160	17.32
28	B_u	1014	973	0.04
29	B_u	521	500	7.83
30	B_u	107	102	2.12

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.060
C4	0.000	-2.060
C5	1.128	2.807
C6	-1.128	-2.807
H7	-0.983	2.549
H8	0.983	-2.549
H9	2.121	2.344
H10	1.072	3.902
H11	-2.121	-2.344
H12	-1.072	-3.902

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2292	1.4453	2.6746	2.4658	3.6031	2.1697	3.3128	2.7366	3.4575	3.6403	4.6418
C2	1.2292		2.6746	1.4453	3.6031	2.4658	3.3128	2.1697	3.6403	4.6418	2.7366	3.4575
C3	1.4453	2.6746		4.1199	1.3530	4.9963	1.0978	4.7126	2.1398	2.1311	4.8881	6.0573
C4	2.6746	1.4453	4.1199		4.9963	1.3530	4.7126	1.0978	4.8881	6.0573	2.1398	2.1311
C5	2.4658	3.6031	1.3530	4.9963		6.0509	2.1264	5.3584	1.0959	1.0957	6.0903	7.0606
C6	3.6031	2.4658	4.9963	1.3530	6.0509		5.3584	2.1264	6.0903	7.0606	1.0959	1.0957
H7	2.1697	3.3128	1.0978	4.7126	2.1264	5.3584		5.4638	3.1104	2.4603	5.0237	6.4513
H8	3.3128	2.1697	4.7126	1.0978	5.3584	2.1264	5.4638		5.0237	6.4513	3.1104	2.4603
H9	2.7366	3.6403	2.1398	4.8881	1.0959	6.0903	3.1104	5.0237		1.8776	6.3223	7.0147
H10	3.4575	4.6418	2.1311	6.0573	1.0957	7.0606	2.4603	6.4513	1.8776		7.0147	8.0926
H11	3.6403	2.7366	4.8881	2.1398	6.0903	1.0959	5.0237	3.1104	6.3223	7.0147		1.8776
H12	4.6418	3.4575	6.0573	2.1311	7.0606	1.0957	6.4513	2.4603	7.0147	8.0926	1.8776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.537
C1	C3	H7	116.452	C2	C1	C3	180.000
C2	C4	C6	123.537	C2	C4	H8	116.452
C3	C5	H9	121.454	C3	C5	H10	120.633
C4	C6	H11	121.454	C4	C6	H12	120.633
C5	C3	H7	120.011	C6	C4	H8	120.011
H9	C5	H10	117.913	H11	C6	H12	117.913

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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