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	hartrees
Energy at 0K	-231.746611
Energy at 298.15K	-231.750624
HF Energy	-230.679777
Nuclear repulsion energy	175.818130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3105	0.00
2	A_g	3210	3043	0.00
3	A_g	3194	3028	0.00
4	A_g	2362	2240	0.00
5	A_g	1697	1609	0.00
6	A_g	1470	1393	0.00
7	A_g	1346	1276	0.00
8	A_g	1107	1050	0.00
9	A_g	728	690	0.00
10	A_g	536	508	0.00
11	A_g	226	214	0.00
12	A_u	1040	986	34.00
13	A_u	991	939	78.67
14	A_u	714	677	9.40
15	A_u	189	179	6.99
16	A_u	43	41	0.10
17	B_g	1038	984	0.00
18	B_g	990	939	0.00
19	B_g	760	721	0.00
20	B_g	421	399	0.00
21	B_u	3275	3105	13.64
22	B_u	3206	3039	13.55
23	B_u	3194	3028	5.64
24	B_u	1722	1633	26.19
25	B_u	1487	1410	5.94
26	B_u	1342	1273	4.74
27	B_u	1222	1159	16.63
28	B_u	1033	979	0.03
29	B_u	532	505	9.18
30	B_u	111	105	2.40

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	0.000	-0.603
C3	0.000	2.026
C4	0.000	-2.026
C5	1.105	2.771
C6	-1.105	-2.771
H7	-0.965	2.507
H8	0.965	-2.507
H9	2.084	2.323
H10	1.042	3.846
H11	-2.084	-2.323
H12	-1.042	-3.846

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2053	1.4236	2.6289	2.4338	3.5502	2.1346	3.2557	2.7022	3.4064	3.5920	4.5688
C2	1.2053		2.6289	1.4236	3.5502	2.4338	3.2557	2.1346	3.5920	4.5688	2.7022	3.4064
C3	1.4236	2.6289		4.0526	1.3324	4.9232	1.0777	4.6347	2.1047	2.0967	4.8228	5.9638
C4	2.6289	1.4236	4.0526		4.9232	1.3324	4.6347	1.0777	4.8228	5.9638	2.1047	2.0967
C5	2.4338	3.5502	1.3324	4.9232		5.9668	2.0861	5.2801	1.0768	1.0762	6.0100	6.9566
C6	3.5502	2.4338	4.9232	1.3324	5.9668		5.2801	2.0861	6.0100	6.9566	1.0768	1.0762
H7	2.1346	3.2557	1.0777	4.6347	2.0861	5.2801		5.3722	3.0539	2.4123	4.9580	6.3531
H8	3.2557	2.1346	4.6347	1.0777	5.2801	2.0861	5.3722		4.9580	6.3531	3.0539	2.4123
H9	2.7022	3.5920	2.1047	4.8228	1.0768	6.0100	3.0539	4.9580		1.8448	6.2415	6.9156
H10	3.4064	4.5688	2.0967	5.9638	1.0762	6.9566	2.4123	6.3531	1.8448		6.9156	7.9688
H11	3.5920	2.7022	4.8228	2.1047	6.0100	1.0768	4.9580	3.0539	6.2415	6.9156		1.8448
H12	4.5688	3.4064	5.9638	2.0967	6.9566	1.0762	6.3531	2.4123	6.9156	7.9688	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.999
C1	C3	H7	116.484	C2	C1	C3	180.000
C2	C4	C6	123.999	C2	C4	H8	116.484
C3	C5	H9	121.404	C3	C5	H10	120.662
C4	C6	H11	121.404	C4	C6	H12	120.662
C5	C3	H7	119.517	C6	C4	H8	119.517
H9	C5	H10	117.933	H11	C6	H12	117.933

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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