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	hartrees
Energy at 0K	-231.529364
Energy at 298.15K	-231.532520
HF Energy	-230.617415
Nuclear repulsion energy	172.628537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3261	3181
2	A_g	3170	3091
3	A_g	3155	3076
4	A_g	2190	2136
5	A_g	1616	1576
6	A_g	1419	1384
7	A_g	1300	1268
8	A_g	1056	1029
9	A_g	694	677
10	A_g	417	406
11	A_g	106	103
12	A_u	977	952
13	A_u	912	889
14	A_u	658	642
15	A_u	158	154
16	A_u	40	39
17	B_g	973	949
18	B_g	913	890
19	B_g	645	629
20	B_g	170	166
21	B_u	3261	3181
22	B_u	3170	3091
23	B_u	3155	3076
24	B_u	1644	1603
25	B_u	1442	1406
26	B_u	1297	1265
27	B_u	1199	1169
28	B_u	998	973
29	B_u	504	491
30	B_u	102	99

Atom	x (Å)	y (Å)
C1	0.000	0.621
C2	0.000	-0.621
C3	0.000	2.061
C4	0.000	-2.061
C5	1.132	2.817
C6	-1.132	-2.817
H7	-0.981	2.552
H8	0.981	-2.552
H9	2.125	2.356
H10	1.070	3.909
H11	-2.125	-2.356
H12	-1.070	-3.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2424	1.4394	2.6818	2.4703	3.6197	2.1658	3.3214	2.7427	3.4579	3.6573	4.6553
C2	1.2424		2.6818	1.4394	3.6197	2.4703	3.3214	2.1658	3.6573	4.6553	2.7427	3.4579
C3	1.4394	2.6818		4.1212	1.3613	5.0072	1.0975	4.7158	2.1452	2.1361	4.9007	6.0652
C4	2.6818	1.4394	4.1212		5.0072	1.3613	4.7158	1.0975	4.9007	6.0652	2.1452	2.1361
C5	2.4703	3.6197	1.3613	5.0072		6.0717	2.1298	5.3710	1.0949	1.0943	6.1123	7.0776
C6	3.6197	2.4703	5.0072	1.3613	6.0717		5.3710	2.1298	6.1123	7.0776	1.0949	1.0943
H7	2.1658	3.3214	1.0975	4.7158	2.1298	5.3710		5.4682	3.1123	2.4597	5.0389	6.4620
H8	3.3214	2.1658	4.7158	1.0975	5.3710	2.1298	5.4682		5.0389	6.4620	3.1123	2.4597
H9	2.7427	3.6573	2.1452	4.9007	1.0949	6.1123	3.1123	5.0389		1.8783	6.3445	7.0324
H10	3.4579	4.6553	2.1361	6.0652	1.0943	7.0776	2.4597	6.4620	1.8783		7.0324	8.1064
H11	3.6573	2.7427	4.9007	2.1452	6.1123	1.0949	5.0389	3.1123	6.3445	7.0324		1.8783
H12	4.6553	3.4579	6.0652	2.1361	7.0776	1.0943	6.4620	2.4597	7.0324	8.1064	1.8783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.751
C1	C3	H7	116.596	C2	C1	C3	180.000
C2	C4	C6	123.751	C2	C4	H8	116.596
C3	C5	H9	121.322	C3	C5	H10	120.498
C4	C6	H11	121.322	C4	C6	H12	120.498
C5	C3	H7	119.653	C6	C4	H8	119.653
H9	C5	H10	118.180	H11	C6	H12	118.180

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

using model chemistry: MP4=FULL/aug-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: MP4=FULL/aug-cc-pVDZ

States and conformations

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