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	hartrees
Energy at 0K	-231.427003
Energy at 298.15K	-231.430578
HF Energy	-230.592073
Nuclear repulsion energy	173.798710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3268	3120
2	A_g	3178	3034
3	A_g	3164	3021
4	A_g	2232	2131
5	A_g	1653	1578
6	A_g	1457	1391
7	A_g	1338	1277
8	A_g	1101	1051
9	A_g	719	686
10	A_g	512	489
11	A_g	217	207
12	A_u	992	948
13	A_u	899	858
14	A_u	667	637
15	A_u	177	169
16	A_u	38	37
17	B_g	990	945
18	B_g	900	859
19	B_g	645	616
20	B_g	259	247
21	B_u	3268	3120
22	B_u	3178	3034
23	B_u	3164	3021
24	B_u	1677	1602
25	B_u	1477	1410
26	B_u	1335	1275
27	B_u	1230	1174
28	B_u	1023	977
29	B_u	525	502
30	B_u	110	105

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.047
C4	0.000	-2.047
C5	1.125	2.795
C6	-1.125	-2.795
H7	-0.975	2.539
H8	0.975	-2.539
H9	2.114	2.341
H10	1.072	3.882
H11	-2.114	-2.341
H12	-1.072	-3.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2309	1.4313	2.6622	2.4530	3.5915	2.1571	3.3022	2.7291	3.4382	3.6347	4.6237
C2	1.2309		2.6622	1.4313	3.5915	2.4530	3.3022	2.1571	3.6347	4.6237	2.7291	3.4382
C3	1.4313	2.6622		4.0935	1.3512	4.9710	1.0926	4.6887	2.1347	2.1256	4.8706	6.0252
C4	2.6622	1.4313	4.0935		4.9710	1.3512	4.6887	1.0926	4.8706	6.0252	2.1347	2.1256
C5	2.4530	3.5915	1.3512	4.9710		6.0263	2.1157	5.3368	1.0887	1.0884	6.0724	7.0297
C6	3.5915	2.4530	4.9710	1.3512	6.0263		5.3368	2.1157	6.0724	7.0297	1.0887	1.0884
H7	2.1571	3.3022	1.0926	4.6887	2.1157	5.3368		5.4406	3.0960	2.4483	5.0116	6.4225
H8	3.3022	2.1571	4.6887	1.0926	5.3368	2.1157	5.4406		5.0116	6.4225	3.0960	2.4483
H9	2.7291	3.6347	2.1347	4.8706	1.0887	6.0724	3.0960	5.0116		1.8608	6.3089	6.9916
H10	3.4382	4.6237	2.1256	6.0252	1.0884	7.0297	2.4483	6.4225	1.8608		6.9916	8.0552
H11	3.6347	2.7291	4.8706	2.1347	6.0724	1.0887	5.0116	3.0960	6.3089	6.9916		1.8608
H12	4.6237	3.4382	6.0252	2.1256	7.0297	1.0884	6.4225	2.4483	6.9916	8.0552	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.641
C1	C3	H7	116.803	C2	C1	C3	180.000
C2	C4	C6	123.641	C2	C4	H8	116.803
C3	C5	H9	121.697	C3	C5	H10	120.846
C4	C6	H11	121.697	C4	C6	H12	120.846
C5	C3	H7	119.556	C6	C4	H8	119.556
H9	C5	H10	117.457	H11	C6	H12	117.457

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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