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	hartrees
Energy at 0K	-232.216457
Energy at 298.15K	-232.220312
HF Energy	-232.216457
Nuclear repulsion energy	175.147489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3240	0.00
2	A_g	3149	3149	0.00
3	A_g	3133	3133	0.00
4	A_g	2278	2278	0.00
5	A_g	1639	1639	0.00
6	A_g	1443	1443	0.00
7	A_g	1323	1323	0.00
8	A_g	1085	1085	0.00
9	A_g	719	719	0.00
10	A_g	529	529	0.00
11	A_g	222	222	0.00
12	A_u	1011	1011	44.31
13	A_u	939	939	76.94
14	A_u	682	682	10.95
15	A_u	180	180	6.69
16	A_u	56	56	0.18
17	B_g	1006	1006	0.00
18	B_g	940	940	0.00
19	B_g	698	698	0.00
20	B_g	366	366	0.00
21	B_u	3240	3240	21.06
22	B_u	3149	3149	13.07
23	B_u	3133	3133	23.26
24	B_u	1670	1670	30.88
25	B_u	1465	1465	5.16
26	B_u	1321	1321	2.46
27	B_u	1220	1220	17.46
28	B_u	1017	1017	1.30
29	B_u	525	525	11.36
30	B_u	109	109	2.61

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.024
C4	0.000	-2.024
C5	1.107	2.785
C6	-1.107	-2.785
H7	-0.977	2.503
H8	0.977	-2.503
H9	2.098	2.346
H10	1.036	3.867
H11	-2.098	-2.346
H12	-1.036	-3.867

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2161	1.4158	2.6319	2.4423	3.5691	2.1320	3.2608	2.7240	3.4194	3.6230	4.5931
C2	1.2161		2.6319	1.4158	3.5691	2.4423	3.2608	2.1320	3.6230	4.5931	2.7240	3.4194
C3	1.4158	2.6319		4.0477	1.3432	4.9347	1.0882	4.6311	2.1222	2.1141	4.8472	5.9810
C4	2.6319	1.4158	4.0477		4.9347	1.3432	4.6311	1.0882	4.8472	5.9810	2.1222	2.1141
C5	2.4423	3.5691	1.3432	4.9347		5.9940	2.1027	5.2898	1.0840	1.0839	6.0494	6.9885
C6	3.5691	2.4423	4.9347	1.3432	5.9940		5.2898	2.1027	6.0494	6.9885	1.0840	1.0839
H7	2.1320	3.2608	1.0882	4.6311	2.1027	5.2898		5.3738	3.0787	2.4314	4.9767	6.3700
H8	3.2608	2.1320	4.6311	1.0882	5.2898	2.1027	5.3738		4.9767	6.3700	3.0787	2.4314
H9	2.7240	3.6230	2.1222	4.8472	1.0840	6.0494	3.0787	4.9767		1.8548	6.2939	6.9582
H10	3.4194	4.5931	2.1141	5.9810	1.0839	6.9885	2.4314	6.3700	1.8548		6.9582	8.0062
H11	3.6230	2.7240	4.8472	2.1222	6.0494	1.0840	4.9767	3.0787	6.2939	6.9582		1.8548
H12	4.5931	3.4194	5.9810	2.1141	6.9885	1.0839	6.3700	2.4314	6.9582	8.0062	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.528
C1	C3	H7	116.121	C2	C1	C3	180.000
C2	C4	C6	124.528	C2	C4	H8	116.121
C3	C5	H9	121.566	C3	C5	H10	120.783
C4	C6	H11	121.566	C4	C6	H12	120.783
C5	C3	H7	119.351	C6	C4	H8	119.351
H9	C5	H10	117.651	H11	C6	H12	117.651

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

using model chemistry: TPSSh/6-311G**

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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Number	Element	Mulliken
1	C	0.033
2	C	0.033
3	C	-0.223
4	C	-0.223
5	C	-0.170
6	C	-0.170
7	H	0.121
8	H	0.121
9	H	0.119
10	H	0.120
11	H	0.119
12	H	0.120

	x	y	z
x	9.679	4.709	0.000
y	4.709	20.900	0.000
z	0.000	0.000	4.335

<r²>	248.366
(<r²>)^1/2	15.760

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

using model chemistry: TPSSh/6-311G**

States and conformations

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