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	hartrees
Energy at 0K	-231.393358
Energy at 298.15K	-231.397018
HF Energy	-230.611282
Nuclear repulsion energy	173.234555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3309	3152	0.00
2	A_g	3209	3056	0.00
3	A_g	3196	3044	0.00
4	A_g	2218	2113	0.00
5	A_g	1646	1568	0.00
6	A_g	1431	1363	0.00
7	A_g	1313	1251	0.00
8	A_g	1077	1026	0.00
9	A_g	718	684	0.00
10	A_g	501	477	0.00
11	A_g	201	192	0.00
12	A_u	1004	957	44.46
13	A_u	921	877	56.66
14	A_u	671	640	9.26
15	A_u	176	167	5.46
16	A_u	42	40	0.08
17	B_g	1001	953	0.00
18	B_g	922	878	0.00
19	B_g	658	627	0.00
20	B_g	310	296	0.00
21	B_u	3309	3152	11.00
22	B_u	3209	3056	20.53
23	B_u	3196	3044	3.40
24	B_u	1677	1597	30.72
25	B_u	1455	1386	5.66
26	B_u	1311	1249	6.00
27	B_u	1224	1165	13.24
28	B_u	1015	967	0.34
29	B_u	520	496	7.44
30	B_u	105	100	1.98

Atom	x (Å)	y (Å)
C1	0.000	0.621
C2	0.000	-0.621
C3	0.000	2.053
C4	0.000	-2.053
C5	1.130	2.802
C6	-1.130	-2.802
H7	-0.979	2.549
H8	0.979	-2.549
H9	2.119	2.335
H10	1.072	3.895
H11	-2.119	-2.335
H12	-1.072	-3.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2410	1.4325	2.6735	2.4569	3.6044	2.1626	3.3172	2.7256	3.4451	3.6364	4.6406
C2	1.2410		2.6735	1.4325	3.6044	2.4569	3.3172	2.1626	3.6364	4.6406	2.7256	3.4451
C3	1.4325	2.6735		4.1060	1.3558	4.9849	1.0972	4.7050	2.1378	2.1309	4.8725	6.0434
C4	2.6735	1.4325	4.1060		4.9849	1.3558	4.7050	1.0972	4.8725	6.0434	2.1378	2.1309
C5	2.4569	3.6044	1.3558	4.9849		6.0429	2.1237	5.3534	1.0942	1.0939	6.0781	7.0495
C6	3.6044	2.4569	4.9849	1.3558	6.0429		5.3534	2.1237	6.0781	7.0495	1.0942	1.0939
H7	2.1626	3.3172	1.0972	4.7050	2.1237	5.3534		5.4609	3.1052	2.4527	5.0150	6.4443
H8	3.3172	2.1626	4.7050	1.0972	5.3534	2.1237	5.4609		5.0150	6.4443	3.1052	2.4527
H9	2.7256	3.6364	2.1378	4.8725	1.0942	6.0781	3.1052	5.0150		1.8789	6.3058	6.9990
H10	3.4451	4.6406	2.1309	6.0434	1.0939	7.0495	2.4527	6.4443	1.8789		6.9990	8.0789
H11	3.6364	2.7256	4.8725	2.1378	6.0781	1.0942	5.0150	3.1052	6.3058	6.9990		1.8789
H12	4.6406	3.4451	6.0434	2.1309	7.0495	1.0939	6.4443	2.4527	6.9990	8.0789	1.8789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.546
C1	C3	H7	116.881	C2	C1	C3	180.000
C2	C4	C6	123.546	C2	C4	H8	116.881
C3	C5	H9	121.150	C3	C5	H10	120.514
C4	C6	H11	121.150	C4	C6	H12	120.514
C5	C3	H7	119.573	C6	C4	H8	119.573
H9	C5	H10	118.336	H11	C6	H12	118.336

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

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