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	hartrees
Energy at 0K	-231.643979
Energy at 298.15K	-231.647874
HF Energy	-230.679228
Nuclear repulsion energy	175.250489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3061	0.00
2	A_g	3201	2988	0.00
3	A_g	3183	2972	0.00
4	A_g	2348	2193	0.00
5	A_g	1692	1580	0.00
6	A_g	1461	1364	0.00
7	A_g	1340	1251	0.00
8	A_g	1099	1026	0.00
9	A_g	723	675	0.00
10	A_g	534	499	0.00
11	A_g	227	212	0.00
12	A_u	1024	956	37.36
13	A_u	970	905	75.40
14	A_u	692	646	10.18
15	A_u	181	169	7.01
16	A_u	42	40	0.10
17	B_g	1022	954	0.00
18	B_g	969	905	0.00
19	B_g	707	660	0.00
20	B_g	368	344	0.00
21	B_u	3279	3061	12.54
22	B_u	3200	2988	16.27
23	B_u	3183	2972	3.17
24	B_u	1716	1603	28.42
25	B_u	1478	1380	6.01
26	B_u	1336	1248	6.09
27	B_u	1219	1138	14.16
28	B_u	1025	957	0.05
29	B_u	530	495	8.79
30	B_u	111	103	2.35

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.035
C4	0.000	-2.035
C5	1.111	2.776
C6	-1.111	-2.776
H7	-0.969	2.517
H8	0.969	-2.517
H9	2.091	2.320
H10	1.055	3.854
H11	-2.091	-2.320
H12	-1.055	-3.854

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2080	1.4310	2.6390	2.4396	3.5578	2.1448	3.2683	2.7054	3.4171	3.5952	4.5814
C2	1.2080		2.6390	1.4310	3.5578	2.4396	3.2683	2.1448	3.5952	4.5814	2.7054	3.4171
C3	1.4310	2.6390		4.0700	1.3356	4.9374	1.0825	4.6543	2.1107	2.1029	4.8315	5.9830
C4	2.6390	1.4310	4.0700		4.9374	1.3356	4.6543	1.0825	4.8315	5.9830	2.1107	2.1029
C5	2.4396	3.5578	1.3356	4.9374		5.9799	2.0965	5.2949	1.0805	1.0801	6.0189	6.9749
C6	3.5578	2.4396	4.9374	1.3356	5.9799		5.2949	2.0965	6.0189	6.9749	1.0805	1.0801
H7	2.1448	3.2683	1.0825	4.6543	2.0965	5.2949		5.3948	3.0667	2.4255	4.9661	6.3722
H8	3.2683	2.1448	4.6543	1.0825	5.2949	2.0965	5.3948		4.9661	6.3722	3.0667	2.4255
H9	2.7054	3.5952	2.1107	4.8315	1.0805	6.0189	3.0667	4.9661		1.8514	6.2475	6.9299
H10	3.4171	4.5814	2.1029	5.9830	1.0801	6.9749	2.4255	6.3722	1.8514		6.9299	7.9920
H11	3.5952	2.7054	4.8315	2.1107	6.0189	1.0805	4.9661	3.0667	6.2475	6.9299		1.8514
H12	4.5814	3.4171	5.9830	2.1029	6.9749	1.0801	6.3722	2.4255	6.9299	7.9920	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.684
C1	C3	H7	116.458	C2	C1	C3	180.000
C2	C4	C6	123.684	C2	C4	H8	116.458
C3	C5	H9	121.394	C3	C5	H10	120.671
C4	C6	H11	121.394	C4	C6	H12	120.671
C5	C3	H7	119.859	C6	C4	H8	119.859
H9	C5	H10	117.934	H11	C6	H12	117.934

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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