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	hartrees
Energy at 0K	-230.989618
Energy at 298.15K	-230.993386
HF Energy	-230.516141
Nuclear repulsion energy	174.019050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3326	3120	0.00
2	A_g	3246	3044	0.00
3	A_g	3230	3029	0.00
4	A_g	2403	2254	0.00
5	A_g	1744	1635	0.00
6	A_g	1531	1435	0.00
7	A_g	1406	1318	0.00
8	A_g	1161	1089	0.00
9	A_g	747	701	0.00
10	A_g	575	539	0.00
11	A_g	253	237	0.00
12	A_u	1062	996	40.10
13	A_u	1008	946	111.27
14	A_u	714	669	7.44
15	A_u	175	164	6.43
16	A_u	30	28	0.05
17	B_g	1059	993	0.00
18	B_g	1008	945	0.00
19	B_g	693	650	0.00
20	B_g	195	183	0.00
21	B_u	3326	3120	36.57
22	B_u	3244	3042	22.92
23	B_u	3230	3029	15.20
24	B_u	1765	1655	22.26
25	B_u	1544	1448	3.78
26	B_u	1404	1316	4.12
27	B_u	1254	1176	27.01
28	B_u	1062	996	0.22
29	B_u	557	522	5.83
30	B_u	115	108	2.44

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.050
C4	0.000	-2.050
C5	1.109	2.807
C6	-1.109	-2.807
H7	-0.975	2.529
H8	0.975	-2.529
H9	2.102	2.373
H10	1.048	3.889
H11	-2.102	-2.373
H12	-1.048	-3.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2163	1.4418	2.6582	2.4628	3.5909	2.1539	3.2849	2.7449	3.4437	3.6479	4.6172
C2	1.2163		2.6582	1.4418	3.5909	2.4628	3.2849	2.1539	3.6479	4.6172	2.7449	3.4437
C3	1.4418	2.6582		4.1000	1.3428	4.9822	1.0863	4.6814	2.1269	2.1162	4.8973	6.0303
C4	2.6582	1.4418	4.1000		4.9822	1.3428	4.6814	1.0863	4.8973	6.0303	2.1269	2.1162
C5	2.4628	3.5909	1.3428	4.9822		6.0365	2.1026	5.3376	1.0840	1.0831	6.0948	7.0345
C6	3.5909	2.4628	4.9822	1.3428	6.0365		5.3376	2.1026	6.0948	7.0345	1.0840	1.0831
H7	2.1539	3.2849	1.0863	4.6814	2.1026	5.3376		5.4204	3.0813	2.4376	5.0298	6.4177
H8	3.2849	2.1539	4.6814	1.0863	5.3376	2.1026	5.4204		5.0298	6.4177	3.0813	2.4376
H9	2.7449	3.6479	2.1269	4.8973	1.0840	6.0948	3.0813	5.0298		1.8461	6.3407	7.0094
H10	3.4437	4.6172	2.1162	6.0303	1.0831	7.0345	2.4376	6.4177	1.8461		7.0094	8.0545
H11	3.6479	2.7449	4.8973	2.1269	6.0948	1.0840	5.0298	3.0813	6.3407	7.0094		1.8461
H12	4.6172	3.4437	6.0303	2.1162	7.0345	1.0831	6.4177	2.4376	7.0094	8.0545	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.325
C1	C3	H7	116.148	C2	C1	C3	180.000
C2	C4	C6	124.325	C2	C4	H8	116.148
C3	C5	H9	122.071	C3	C5	H10	121.094
C4	C6	H11	122.071	C4	C6	H12	121.094
C5	C3	H7	119.527	C6	C4	H8	119.527
H9	C5	H10	116.835	H11	C6	H12	116.835

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

using model chemistry: CISD/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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All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: CISD/6-31G

States and conformations

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