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	hartrees
Energy at 0K	-232.242431
Energy at 298.15K	-232.246292
HF Energy	-232.242431
Nuclear repulsion energy	175.430159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3122	0.00
2	A_g	3146	3036	0.00
3	A_g	3128	3019	0.00
4	A_g	2274	2195	0.00
5	A_g	1636	1579	0.00
6	A_g	1444	1393	0.00
7	A_g	1323	1277	0.00
8	A_g	1086	1048	0.00
9	A_g	719	694	0.00
10	A_g	531	513	0.00
11	A_g	223	216	0.00
12	A_u	1008	973	38.08
13	A_u	945	913	76.03
14	A_u	683	659	11.16
15	A_u	177	171	6.92
16	A_u	47	45	0.15
17	B_g	1001	967	0.00
18	B_g	946	913	0.00
19	B_g	703	679	0.00
20	B_g	376	363	0.00
21	B_u	3235	3122	14.25
22	B_u	3145	3036	8.62
23	B_u	3128	3019	18.33
24	B_u	1665	1608	39.82
25	B_u	1465	1414	5.80
26	B_u	1321	1275	1.89
27	B_u	1217	1174	15.11
28	B_u	1017	982	0.73
29	B_u	524	506	13.37
30	B_u	109	105	2.61

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.021
C4	0.000	-2.021
C5	1.104	2.782
C6	-1.104	-2.782
H7	-0.976	2.500
H8	0.976	-2.500
H9	2.094	2.345
H10	1.030	3.862
H11	-2.094	-2.345
H12	-1.030	-3.862

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2135	1.4140	2.6275	2.4388	3.5635	2.1295	3.2559	2.7214	3.4141	3.6190	4.5856
C2	1.2135		2.6275	1.4140	3.5635	2.4388	3.2559	2.1295	3.6190	4.5856	2.7214	3.4141
C3	1.4140	2.6275		4.0415	1.3404	4.9275	1.0869	4.6244	2.1190	2.1096	4.8418	5.9719
C4	2.6275	1.4140	4.0415		4.9275	1.3404	4.6244	1.0869	4.8418	5.9719	2.1190	2.1096
C5	2.4388	3.5635	1.3404	4.9275		5.9851	2.0983	5.2827	1.0826	1.0824	6.0420	6.9775
C6	3.5635	2.4388	4.9275	1.3404	5.9851		5.2827	2.0983	6.0420	6.9775	1.0826	1.0824
H7	2.1295	3.2559	1.0869	4.6244	2.0983	5.2827		5.3665	3.0737	2.4249	4.9718	6.3613
H8	3.2559	2.1295	4.6244	1.0869	5.2827	2.0983	5.3665		4.9718	6.3613	3.0737	2.4249
H9	2.7214	3.6190	2.1190	4.8418	1.0826	6.0420	3.0737	4.9718		1.8525	6.2876	6.9485
H10	3.4141	4.5856	2.1096	5.9719	1.0824	6.9775	2.4249	6.3613	1.8525		6.9485	7.9934
H11	3.6190	2.7214	4.8418	2.1190	6.0420	1.0826	4.9718	3.0737	6.2876	6.9485		1.8525
H12	4.5856	3.4141	5.9719	2.1096	6.9775	1.0824	6.3613	2.4249	6.9485	7.9934	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.587
C1	C3	H7	116.137	C2	C1	C3	180.000
C2	C4	C6	124.587	C2	C4	H8	116.137
C3	C5	H9	121.617	C3	C5	H10	120.718
C4	C6	H11	121.617	C4	C6	H12	120.718
C5	C3	H7	119.276	C6	C4	H8	119.276
H9	C5	H10	117.665	H11	C6	H12	117.665

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.749
2	C	0.749
3	C	-0.230
4	C	-0.230
5	C	-0.689
6	C	-0.689
7	H	-0.082
8	H	-0.082
9	H	0.048
10	H	0.205
11	H	0.048
12	H	0.205

	x	y	z
x	10.871	4.634	0.000
y	4.634	22.355	0.000
z	0.000	0.000	7.058

<r²>	247.995
(<r²>)^1/2	15.748

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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