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	hartrees
Energy at 0K	-232.228460
Energy at 298.15K	-232.232361
HF Energy	-232.228460
Nuclear repulsion energy	175.493478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3130	0.00
2	A_g	3153	3044	0.00
3	A_g	3136	3028	0.00
4	A_g	2299	2220	0.00
5	A_g	1647	1590	0.00
6	A_g	1444	1394	0.00
7	A_g	1328	1282	0.00
8	A_g	1094	1056	0.00
9	A_g	725	700	0.00
10	A_g	544	525	0.00
11	A_g	231	223	0.00
12	A_u	1010	975	32.71
13	A_u	950	917	96.90
14	A_u	685	661	12.05
15	A_u	178	172	7.57
16	A_u	47	45	0.11
17	B_g	1006	971	0.00
18	B_g	950	917	0.00
19	B_g	712	687	0.00
20	B_g	381	367	0.00
21	B_u	3242	3130	13.76
22	B_u	3153	3044	6.24
23	B_u	3136	3028	18.95
24	B_u	1676	1618	38.15
25	B_u	1464	1413	5.25
26	B_u	1326	1280	2.08
27	B_u	1217	1175	19.08
28	B_u	1022	986	1.01
29	B_u	535	516	11.26
30	B_u	110	106	2.80

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.021
C4	0.000	-2.021
C5	1.100	2.783
C6	-1.100	-2.783
H7	-0.977	2.498
H8	0.977	-2.498
H9	2.092	2.350
H10	1.025	3.863
H11	-2.092	-2.350
H12	-1.025	-3.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2107	1.4156	2.6263	2.4399	3.5626	2.1297	3.2533	2.7241	3.4152	3.6210	4.5845
C2	1.2107		2.6263	1.4156	3.5626	2.4399	3.2533	2.1297	3.6210	4.5845	2.7241	3.4152
C3	1.4156	2.6263		4.0419	1.3380	4.9286	1.0869	4.6232	2.1175	2.1082	4.8460	5.9726
C4	2.6263	1.4156	4.0419		4.9286	1.3380	4.6232	1.0869	4.8460	5.9726	2.1175	2.1082
C5	2.4399	3.5626	1.3380	4.9286		5.9854	2.0957	5.2828	1.0825	1.0821	6.0449	6.9778
C6	3.5626	2.4399	4.9286	1.3380	5.9854		5.2828	2.0957	6.0449	6.9778	1.0825	1.0821
H7	2.1297	3.2533	1.0869	4.6232	2.0957	5.2828		5.3641	3.0719	2.4231	4.9749	6.3611
H8	3.2533	2.1297	4.6232	1.0869	5.2828	2.0957	5.3641		4.9749	6.3611	3.0719	2.4231
H9	2.7241	3.6210	2.1175	4.8460	1.0825	6.0449	3.0719	4.9749		1.8507	6.2928	6.9515
H10	3.4152	4.5845	2.1082	5.9726	1.0821	6.9778	2.4231	6.3611	1.8507		6.9515	7.9935
H11	3.6210	2.7241	4.8460	2.1175	6.0449	1.0825	4.9749	3.0719	6.2928	6.9515		1.8507
H12	4.5845	3.4152	5.9726	2.1082	6.9778	1.0821	6.3611	2.4231	6.9515	7.9935	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.738
C1	C3	H7	116.032	C2	C1	C3	180.000
C2	C4	C6	124.738	C2	C4	H8	116.032
C3	C5	H9	121.686	C3	C5	H10	120.809
C4	C6	H11	121.686	C4	C6	H12	120.809
C5	C3	H7	119.230	C6	C4	H8	119.230
H9	C5	H10	117.506	H11	C6	H12	117.506

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.043
2	C	0.043
3	C	-0.197
4	C	-0.197
5	C	-0.248
6	C	-0.248
7	H	0.145
8	H	0.145
9	H	0.135
10	H	0.122
11	H	0.135
12	H	0.122

	x	y	z
x	10.140	4.713	0.000
y	4.713	21.023	0.000
z	0.000	0.000	5.589

<r²>	248.171
(<r²>)^1/2	15.753

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

using model chemistry: B3LYP/TZVP

States and conformations

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