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	hartrees
Energy at 0K	-231.742733
Energy at 298.15K	-231.746694
HF Energy	-230.679153
Nuclear repulsion energy	175.740742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3122	0.00
2	A_g	3206	3050	0.00
3	A_g	3190	3035	0.00
4	A_g	2235	2127	0.00
5	A_g	1652	1572	0.00
6	A_g	1448	1377	0.00
7	A_g	1325	1261	0.00
8	A_g	1079	1027	0.00
9	A_g	727	691	0.00
10	A_g	526	501	0.00
11	A_g	223	212	0.00
12	A_u	1081	1028	28.69
13	A_u	971	923	81.77
14	A_u	702	668	12.05
15	A_u	182	173	6.82
16	A_u	55	53	0.12
17	B_g	1032	982	0.00
18	B_g	965	918	0.00
19	B_g	722	687	0.00
20	B_g	412	392	0.00
21	B_u	3282	3122	7.54
22	B_u	3200	3044	14.38
23	B_u	3188	3033	5.49
24	B_u	1681	1599	41.10
25	B_u	1471	1399	6.15
26	B_u	1321	1257	3.20
27	B_u	1230	1170	11.79
28	B_u	1015	966	0.27
29	B_u	523	498	9.83
30	B_u	108	103	2.28

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.022
C4	0.000	-2.022
C5	1.110	2.768
C6	-1.110	-2.768
H7	-0.963	2.513
H8	0.963	-2.513
H9	2.086	2.310
H10	1.048	3.844
H11	-2.086	-2.310
H12	-1.048	-3.844

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2202	1.4116	2.6318	2.4270	3.5560	2.1321	3.2677	2.6912	3.3993	3.5888	4.5754
C2	1.2202		2.6318	1.4116	3.5560	2.4270	3.2677	2.1321	3.5888	4.5754	2.6912	3.3993
C3	1.4116	2.6318		4.0434	1.3380	4.9168	1.0805	4.6353	2.1061	2.1021	4.8080	5.9583
C4	2.6318	1.4116	4.0434		4.9168	1.3380	4.6353	1.0805	4.8080	5.9583	2.1061	2.1021
C5	2.4270	3.5560	1.3380	4.9168		5.9651	2.0887	5.2828	1.0780	1.0773	6.0005	6.9553
C6	3.5560	2.4270	4.9168	1.3380	5.9651		5.2828	2.0887	6.0005	6.9553	1.0780	1.0773
H7	2.1321	3.2677	1.0805	4.6353	2.0887	5.2828		5.3813	3.0555	2.4116	4.9518	6.3568
H8	3.2677	2.1321	4.6353	1.0805	5.2828	2.0887	5.3813		4.9518	6.3568	3.0555	2.4116
H9	2.6912	3.5888	2.1061	4.8080	1.0780	6.0005	3.0555	4.9518		1.8517	6.2254	6.9061
H10	3.3993	4.5754	2.1021	5.9583	1.0773	6.9553	2.4116	6.3568	1.8517		6.9061	7.9681
H11	3.5888	2.6912	4.8080	2.1061	6.0005	1.0780	4.9518	3.0555	6.2254	6.9061		1.8517
H12	4.5754	3.3993	5.9583	2.1021	6.9553	1.0773	6.3568	2.4116	6.9061	7.9681	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.911
C1	C3	H7	117.020	C2	C1	C3	180.000
C2	C4	C6	123.911	C2	C4	H8	117.020
C3	C5	H9	120.944	C3	C5	H10	120.616
C4	C6	H11	120.944	C4	C6	H12	120.616
C5	C3	H7	119.069	C6	C4	H8	119.069
H9	C5	H10	118.440	H11	C6	H12	118.440

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

using model chemistry: MP2=FULL/aug-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: MP2=FULL/aug-cc-pVTZ

States and conformations

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