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	hartrees
Energy at 0K	-231.089791
Energy at 298.15K
HF Energy	-230.511616
Nuclear repulsion energy	172.517228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3095	0.00
2	A_g	3144	3017	0.00
3	A_g	3130	3003	0.00
4	A_g	2297	2204	0.00
5	A_g	1669	1601	0.00
6	A_g	1483	1423	0.00
7	A_g	1359	1304	0.00
8	A_g	1122	1076	0.00
9	A_g	716	687	0.00
10	A_g	534	512	0.00
11	A_g	235	225	0.00
12	A_u	999	958	44.03
13	A_u	927	890	88.30
14	A_u	670	643	5.48
15	A_u	157	151	5.52
16	A_u	24	23	0.02
17	B_g	997	956	0.00
18	B_g	927	890	0.00
19	B_g	631	606	0.00
20	B_g	207i	198i	0.00
21	B_u	3226	3095	41.65
22	B_u	3143	3016	19.13
23	B_u	3130	3003	22.03
24	B_u	1689	1620	25.04
25	B_u	1497	1436	3.49
26	B_u	1359	1304	2.60
27	B_u	1214	1165	16.68
28	B_u	1026	985	0.39
29	B_u	536	514	4.03
30	B_u	108	104	1.94

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.066
C4	0.000	-2.066
C5	1.121	2.830
C6	-1.121	-2.830
H7	-0.982	2.552
H8	0.982	-2.552
H9	2.123	2.392
H10	1.061	3.920
H11	-2.123	-2.392
H12	-1.061	-3.920

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2300	1.4510	2.6809	2.4826	3.6228	2.1713	3.3154	2.7684	3.4713	3.6808	4.6576
C2	1.2300		2.6809	1.4510	3.6228	2.4826	3.3154	2.1713	3.6808	4.6576	2.7684	3.4713
C3	1.4510	2.6809		4.1319	1.3568	5.0226	1.0954	4.7208	2.1476	2.1364	4.9377	6.0794
C4	2.6809	1.4510	4.1319		5.0226	1.3568	4.7208	1.0954	4.9377	6.0794	2.1476	2.1364
C5	2.4826	3.6228	1.3568	5.0226		6.0879	2.1215	5.3834	1.0929	1.0918	6.1476	7.0941
C6	3.6228	2.4826	5.0226	1.3568	6.0879		5.3834	2.1215	6.1476	7.0941	1.0929	1.0918
H7	2.1713	3.3154	1.0954	4.7208	2.1215	5.3834		5.4681	3.1086	2.4592	5.0737	6.4722
H8	3.3154	2.1713	4.7208	1.0954	5.3834	2.1215	5.4681		5.0737	6.4722	3.1086	2.4592
H9	2.7684	3.6808	2.1476	4.9377	1.0929	6.1476	3.1086	5.0737		1.8603	6.3963	7.0698
H10	3.4713	4.6576	2.1364	6.0794	1.0918	7.0941	2.4592	6.4722	1.8603		7.0698	8.1225
H11	3.6808	2.7684	4.9377	2.1476	6.1476	1.0929	5.0737	3.1086	6.3963	7.0698		1.8603
H12	4.6576	3.4713	6.0794	2.1364	7.0941	1.0918	6.4722	2.4592	7.0698	8.1225	1.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.267
C1	C3	H7	116.320	C2	C1	C3	180.000
C2	C4	C6	124.267	C2	C4	H8	116.320
C3	C5	H9	122.120	C3	C5	H10	121.124
C4	C6	H11	122.120	C4	C6	H12	121.124
C5	C3	H7	119.413	C6	C4	H8	119.413
H9	C5	H10	116.756	H11	C6	H12	116.756

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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