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	hartrees
Energy at 0K	-232.133065
Energy at 298.15K	-232.136820
HF Energy	-232.133065
Nuclear repulsion energy	174.548233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3148	0.00
2	A_g	3074	3063	0.00
3	A_g	3045	3034	0.00
4	A_g	2204	2196	0.00
5	A_g	1577	1572	0.00
6	A_g	1406	1401	0.00
7	A_g	1288	1284	0.00
8	A_g	1063	1060	0.00
9	A_g	705	703	0.00
10	A_g	519	517	0.00
11	A_g	220	219	0.00
12	A_u	976	973	33.05
13	A_u	906	903	76.50
14	A_u	663	661	10.82
15	A_u	172	171	6.22
16	A_u	49	49	0.11
17	B_g	968	965	0.00
18	B_g	907	904	0.00
19	B_g	684	682	0.00
20	B_g	368	367	0.00
21	B_u	3158	3148	15.18
22	B_u	3074	3063	7.58
23	B_u	3045	3034	22.29
24	B_u	1607	1601	46.82
25	B_u	1428	1423	5.37
26	B_u	1287	1282	0.48
27	B_u	1189	1185	13.09
28	B_u	997	993	0.67
29	B_u	521	519	12.90
30	B_u	106	106	2.35

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.027
C4	0.000	-2.027
C5	1.104	2.803
C6	-1.104	-2.803
H7	-0.982	2.506
H8	0.982	-2.506
H9	2.103	2.374
H10	1.023	3.886
H11	-2.103	-2.374
H12	-1.023	-3.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2213	1.4162	2.6376	2.4544	3.5875	2.1348	3.2679	2.7446	3.4316	3.6512	4.6118
C2	1.2213		2.6376	1.4162	3.5875	2.4544	3.2679	2.1348	3.6512	4.6118	2.7446	3.4316
C3	1.4162	2.6376		4.0538	1.3495	4.9542	1.0925	4.6383	2.1318	2.1221	4.8775	6.0010
C4	2.6376	1.4162	4.0538		4.9542	1.3495	4.6383	1.0925	4.8775	6.0010	2.1318	2.1221
C5	2.4544	3.5875	1.3495	4.9542		6.0247	2.1070	5.3103	1.0873	1.0868	6.0897	7.0190
C6	3.5875	2.4544	4.9542	1.3495	6.0247		5.3103	2.1070	6.0897	7.0190	1.0873	1.0868
H7	2.1348	3.2679	1.0925	4.6383	2.1070	5.3103		5.3834	3.0880	2.4335	5.0073	6.3928
H8	3.2679	2.1348	4.6383	1.0925	5.3103	2.1070	5.3834		5.0073	6.3928	3.0880	2.4335
H9	2.7446	3.6512	2.1318	4.8775	1.0873	6.0897	3.0880	5.0073		1.8591	6.3432	6.9972
H10	3.4316	4.6118	2.1221	6.0010	1.0868	7.0190	2.4335	6.3928	1.8591		6.9972	8.0373
H11	3.6512	2.7446	4.8775	2.1318	6.0897	1.0873	5.0073	3.0880	6.3432	6.9972		1.8591
H12	4.6118	3.4316	6.0010	2.1221	7.0190	1.0868	6.3928	2.4335	6.9972	8.0373	1.8591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	125.086
C1	C3	H7	116.027	C2	C1	C3	180.000
C2	C4	C6	125.086	C2	C4	H8	116.027
C3	C5	H9	121.681	C3	C5	H10	120.777
C4	C6	H11	121.681	C4	C6	H12	120.777
C5	C3	H7	118.886	C6	C4	H8	118.886
H9	C5	H10	117.543	H11	C6	H12	117.543

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

using model chemistry: BLYP/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	0.782
2	C	0.782
3	C	-0.365
4	C	-0.365
5	C	-0.867
6	C	-0.867
7	H	0.013
8	H	0.013
9	H	0.147
10	H	0.289
11	H	0.147
12	H	0.289

	x	y	z
x	11.268	4.875	0.000
y	4.875	23.875	0.000
z	0.000	0.000	7.374

<r²>	251.123
(<r²>)^1/2	15.847

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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