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	hartrees
Energy at 0K	-231.469937
Energy at 298.15K	-231.473638
HF Energy	-230.638987
Nuclear repulsion energy	174.164576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3111	0.00
2	A_g	3169	3034	0.00
3	A_g	3154	3020	0.00
4	A_g	2313	2215	0.00
5	A_g	1672	1601	0.00
6	A_g	1452	1390	0.00
7	A_g	1334	1278	0.00
8	A_g	1101	1054	0.00
9	A_g	718	687	0.00
10	A_g	532	509	0.00
11	A_g	225	215	0.00
12	A_u	994	952	53.93
13	A_u	919	880	79.18
14	A_u	670	641	10.74
15	A_u	178	171	7.45
16	A_u	32	30	0.07
17	B_g	992	950	0.00
18	B_g	919	880	0.00
19	B_g	660	632	0.00
20	B_g	309	296	0.00
21	B_u	3249	3111	22.77
22	B_u	3169	3034	23.73
23	B_u	3154	3020	7.36
24	B_u	1696	1624	24.09
25	B_u	1469	1407	6.26
26	B_u	1331	1275	5.76
27	B_u	1216	1164	21.48
28	B_u	1022	979	0.17
29	B_u	531	509	7.17
30	B_u	110	105	2.53

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.046
C4	0.000	-2.046
C5	1.121	2.790
C6	-1.121	-2.790
H7	-0.975	2.534
H8	0.975	-2.534
H9	2.108	2.335
H10	1.068	3.876
H11	-2.108	-2.335
H12	-1.068	-3.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2166	1.4380	2.6546	2.4530	3.5787	2.1584	3.2901	2.7251	3.4380	3.6205	4.6100
C2	1.2166		2.6546	1.4380	3.5787	2.4530	3.2901	2.1584	3.6205	4.6100	2.7251	3.4380
C3	1.4380	2.6546		4.0927	1.3451	4.9648	1.0903	4.6829	2.1279	2.1188	4.8622	6.0181
C4	2.6546	1.4380	4.0927		4.9648	1.3451	4.6829	1.0903	4.8622	6.0181	2.1279	2.1188
C5	2.4530	3.5787	1.3451	4.9648		6.0140	2.1114	5.3263	1.0874	1.0871	6.0577	7.0167
C6	3.5787	2.4530	4.9648	1.3451	6.0140		5.3263	2.1114	6.0577	7.0167	1.0874	1.0871
H7	2.1584	3.2901	1.0903	4.6829	2.1114	5.3263		5.4301	3.0897	2.4448	4.9991	6.4108
H8	3.2901	2.1584	4.6829	1.0903	5.3263	2.1114	5.4301		4.9991	6.4108	3.0897	2.4448
H9	2.7251	3.6205	2.1279	4.8622	1.0874	6.0577	3.0897	4.9991		1.8592	6.2919	6.9763
H10	3.4380	4.6100	2.1188	6.0181	1.0871	7.0167	2.4448	6.4108	1.8592		6.9763	8.0414
H11	3.6205	2.7251	4.8622	2.1279	6.0577	1.0874	4.9991	3.0897	6.2919	6.9763		1.8592
H12	4.6100	3.4380	6.0181	2.1188	7.0167	1.0871	6.4108	2.4448	6.9763	8.0414	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.582
C1	C3	H7	116.564	C2	C1	C3	180.000
C2	C4	C6	123.582	C2	C4	H8	116.564
C3	C5	H9	121.667	C3	C5	H10	120.818
C4	C6	H11	121.667	C4	C6	H12	120.818
C5	C3	H7	119.854	C6	C4	H8	119.854
H9	C5	H10	117.516	H11	C6	H12	117.516

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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