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	hartrees
Energy at 0K	-231.893790
Energy at 298.15K	-231.897674
HF Energy	-231.893790
Nuclear repulsion energy	175.544675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3131	0.00
2	A_g	3174	3042	0.00
3	A_g	3162	3031	0.00
4	A_g	2325	2228	0.00
5	A_g	1674	1604	0.00
6	A_g	1443	1383	0.00
7	A_g	1328	1273	0.00
8	A_g	1093	1048	0.00
9	A_g	731	701	0.00
10	A_g	546	524	0.00
11	A_g	228	219	0.00
12	A_u	1011	969	44.05
13	A_u	939	900	92.88
14	A_u	684	656	13.89
15	A_u	181	173	7.19
16	A_u	52	50	0.16
17	B_g	1007	965	0.00
18	B_g	939	900	0.00
19	B_g	709	679	0.00
20	B_g	376	361	0.00
21	B_u	3266	3131	18.77
22	B_u	3174	3042	15.57
23	B_u	3162	3031	18.52
24	B_u	1706	1636	27.47
25	B_u	1465	1404	6.47
26	B_u	1326	1271	4.43
27	B_u	1231	1180	18.03
28	B_u	1024	982	2.10
29	B_u	530	508	10.50
30	B_u	110	106	2.76

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.021
C4	0.000	-2.021
C5	1.103	2.776
C6	-1.103	-2.776
H7	-0.977	2.502
H8	0.977	-2.502
H9	2.094	2.335
H10	1.036	3.859
H11	-2.094	-2.335
H12	-1.036	-3.859

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2116	1.4148	2.6264	2.4349	3.5576	2.1331	3.2577	2.7162	3.4142	3.6107	4.5834
C2	1.2116		2.6264	1.4148	3.5576	2.4349	3.2577	2.1331	3.6107	4.5834	2.7162	3.4142
C3	1.4148	2.6264		4.0412	1.3372	4.9223	1.0889	4.6269	2.1178	2.1103	4.8333	5.9702
C4	2.6264	1.4148	4.0412		4.9223	1.3372	4.6269	1.0889	4.8333	5.9702	2.1178	2.1103
C5	2.4349	3.5576	1.3372	4.9223		5.9752	2.0978	5.2801	1.0849	1.0846	6.0295	6.9718
C6	3.5576	2.4349	4.9223	1.3372	5.9752		5.2801	2.0978	6.0295	6.9718	1.0849	1.0846
H7	2.1331	3.2577	1.0889	4.6269	2.0978	5.2801		5.3719	3.0754	2.4274	4.9650	6.3614
H8	3.2577	2.1331	4.6269	1.0889	5.2801	2.0978	5.3719		4.9650	6.3614	3.0754	2.4274
H9	2.7162	3.6107	2.1178	4.8333	1.0849	6.0295	3.0754	4.9650		1.8549	6.2739	6.9405
H10	3.4142	4.5834	2.1103	5.9702	1.0846	6.9718	2.4274	6.3614	1.8549		6.9405	7.9913
H11	3.6107	2.7162	4.8333	2.1178	6.0295	1.0849	4.9650	3.0754	6.2739	6.9405		1.8549
H12	4.5834	3.4142	5.9702	2.1103	6.9718	1.0846	6.3614	2.4274	6.9405	7.9913	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.421
C1	C3	H7	116.245	C2	C1	C3	180.000
C2	C4	C6	124.421	C2	C4	H8	116.245
C3	C5	H9	121.594	C3	C5	H10	120.883
C4	C6	H11	121.594	C4	C6	H12	120.883
C5	C3	H7	119.334	C6	C4	H8	119.334
H9	C5	H10	117.524	H11	C6	H12	117.524

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

using model chemistry: PBE1PBE/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	0.036
2	C	0.036
3	C	-0.315
4	C	-0.315
5	C	-0.408
6	C	-0.408
7	H	0.229
8	H	0.229
9	H	0.230
10	H	0.227
11	H	0.230
12	H	0.227

	x	y	z
x	9.500	4.525	0.000
y	4.525	20.015	0.000
z	0.000	0.000	4.195

<r²>	247.217
(<r²>)^1/2	15.723

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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