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	hartrees
Energy at 0K	-231.519551
Energy at 298.15K
HF Energy	-230.671964
Nuclear repulsion energy	175.161584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3291	3120	0.00
2	A_g	3208	3041	0.00
3	A_g	3195	3029	0.00
4	A_g	2351	2229	0.00
5	A_g	1693	1605	0.00
6	A_g	1473	1397	0.00
7	A_g	1351	1280	0.00
8	A_g	1107	1050	0.00
9	A_g	723	686	0.00
10	A_g	520	493	0.00
11	A_g	213	202	0.00
12	A_u	993	941	55.22
13	A_u	888	842	67.21
14	A_u	627	595	10.45
15	A_u	147	140	7.22
16	A_u	9i	9i	0.00
17	B_g	992	940	0.00
18	B_g	888	842	0.00
19	B_g	585	555	0.00
20	B_g	327i	310i	0.00
21	B_u	3291	3120	18.91
22	B_u	3208	3041	19.41
23	B_u	3195	3029	6.17
24	B_u	1715	1626	32.44
25	B_u	1490	1412	4.84
26	B_u	1348	1278	4.99
27	B_u	1223	1160	15.26
28	B_u	1028	975	0.12
29	B_u	536	508	7.54
30	B_u	109	103	2.44

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.036
C4	0.000	-2.036
C5	1.116	2.772
C6	-1.116	-2.772
H7	-0.970	2.521
H8	0.970	-2.521
H9	2.096	2.315
H10	1.067	3.853
H11	-2.096	-2.315
H12	-1.067	-3.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2086	1.4319	2.6405	2.4381	3.5560	2.1484	3.2725	2.7056	3.4189	3.5939	4.5827
C2	1.2086		2.6405	1.4319	3.5560	2.4381	3.2725	2.1484	3.5939	4.5827	2.7056	3.4189
C3	1.4319	2.6405		4.0724	1.3365	4.9361	1.0846	4.6594	2.1146	2.1064	4.8297	5.9845
C4	2.6405	1.4319	4.0724		4.9361	1.3365	4.6594	1.0846	4.8297	5.9845	2.1146	2.1064
C5	2.4381	3.5560	1.3365	4.9361		5.9764	2.1007	5.2953	1.0820	1.0815	6.0161	6.9749
C6	3.5560	2.4381	4.9361	1.3365	5.9764		5.2953	2.1007	6.0161	6.9749	1.0820	1.0815
H7	2.1484	3.2725	1.0846	4.6594	2.1007	5.2953		5.4027	3.0732	2.4332	4.9655	6.3744
H8	3.2725	2.1484	4.6594	1.0846	5.2953	2.1007	5.4027		4.9655	6.3744	3.0732	2.4332
H9	2.7056	3.5939	2.1146	4.8297	1.0820	6.0161	3.0732	4.9655		1.8505	6.2459	6.9312
H10	3.4189	4.5827	2.1064	5.9845	1.0815	6.9749	2.4332	6.3744	1.8505		6.9312	7.9949
H11	3.5939	2.7056	4.8297	2.1146	6.0161	1.0820	4.9655	3.0732	6.2459	6.9312		1.8505
H12	4.5827	3.4189	5.9845	2.1064	6.9749	1.0815	6.3744	2.4332	6.9312	7.9949	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.415
C1	C3	H7	116.562	C2	C1	C3	180.000
C2	C4	C6	123.415	C2	C4	H8	116.562
C3	C5	H9	121.587	C3	C5	H10	120.821
C4	C6	H11	121.587	C4	C6	H12	120.821
C5	C3	H7	120.023	C6	C4	H8	120.023
H9	C5	H10	117.592	H11	C6	H12	117.592

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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