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	hartrees
Energy at 0K	-232.019535
Energy at 298.15K	-232.023452
HF Energy	-232.019535
Nuclear repulsion energy	175.416150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3299	3149	0.00
2	A_g	3207	3062	0.00
3	A_g	3188	3044	0.00
4	A_g	2342	2237	0.00
5	A_g	1693	1616	0.00
6	A_g	1456	1390	0.00
7	A_g	1337	1276	0.00
8	A_g	1094	1045	0.00
9	A_g	733	700	0.00
10	A_g	543	519	0.00
11	A_g	227	217	0.00
12	A_u	1020	974	35.92
13	A_u	946	903	77.54
14	A_u	691	660	10.54
15	A_u	189	181	4.84
16	A_u	51	49	0.12
17	B_g	1015	970	0.00
18	B_g	946	903	0.00
19	B_g	722	690	0.00
20	B_g	393	375	0.00
21	B_u	3299	3149	16.76
22	B_u	3207	3062	8.85
23	B_u	3188	3044	22.75
24	B_u	1724	1646	22.66
25	B_u	1478	1411	4.55
26	B_u	1334	1274	5.55
27	B_u	1238	1182	17.93
28	B_u	1024	978	1.73
29	B_u	526	503	9.86
30	B_u	111	106	2.22

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.023
C4	0.000	-2.023
C5	1.105	2.778
C6	-1.105	-2.778
H7	-0.975	2.506
H8	0.975	-2.506
H9	2.094	2.337
H10	1.038	3.860
H11	-2.094	-2.337
H12	-1.038	-3.860

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2148	1.4160	2.6308	2.4358	3.5614	2.1340	3.2622	2.7166	3.4140	3.6137	4.5861
C2	1.2148		2.6308	1.4160	3.5614	2.4358	3.2622	2.1340	3.6137	4.5861	2.7166	3.4140
C3	1.4160	2.6308		4.0469	1.3380	4.9272	1.0876	4.6329	2.1178	2.1095	4.8378	5.9740
C4	2.6308	1.4160	4.0469		4.9272	1.3380	4.6329	1.0876	4.8378	5.9740	2.1178	2.1095
C5	2.4358	3.5614	1.3380	4.9272		5.9798	2.0972	5.2857	1.0835	1.0833	6.0337	6.9753
C6	3.5614	2.4358	4.9272	1.3380	5.9798		5.2857	2.0972	6.0337	6.9753	1.0835	1.0833
H7	2.1340	3.2622	1.0876	4.6329	2.0972	5.2857		5.3774	3.0738	2.4261	4.9710	6.3657
H8	3.2622	2.1340	4.6329	1.0876	5.2857	2.0972	5.3774		4.9710	6.3657	3.0738	2.4261
H9	2.7166	3.6137	2.1178	4.8378	1.0835	6.0337	3.0738	4.9710		1.8526	6.2771	6.9440
H10	3.4140	4.5861	2.1095	5.9740	1.0833	6.9753	2.4261	6.3657	1.8526		6.9440	7.9938
H11	3.6137	2.7166	4.8378	2.1178	6.0337	1.0835	4.9710	3.0738	6.2771	6.9440		1.8526
H12	4.5861	3.4140	5.9740	2.1095	6.9753	1.0833	6.3657	2.4261	6.9440	7.9938	1.8526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.348
C1	C3	H7	116.327	C2	C1	C3	180.000
C2	C4	C6	124.348	C2	C4	H8	116.327
C3	C5	H9	121.643	C3	C5	H10	120.842
C4	C6	H11	121.643	C4	C6	H12	120.842
C5	C3	H7	119.325	C6	C4	H8	119.325
H9	C5	H10	117.515	H11	C6	H12	117.515

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

using model chemistry: B1B95/6-31G**

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	0.002
2	C	0.002
3	C	-0.199
4	C	-0.199
5	C	-0.334
6	C	-0.334
7	H	0.185
8	H	0.185
9	H	0.177
10	H	0.169
11	H	0.177
12	H	0.169

	x	y	z
x	8.945	4.318	0.000
y	4.318	19.346	0.000
z	0.000	0.000	3.175

<r²>	247.201
(<r²>)^1/2	15.723

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

using model chemistry: B1B95/6-31G**

States and conformations

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