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	hartrees
Energy at 0K	-231.864365
Energy at 298.15K	-231.868241
HF Energy	-231.864365
Nuclear repulsion energy	174.771131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3285	3159	0.00
2	A_g	3182	3059	0.00
3	A_g	3171	3049	0.00
4	A_g	2335	2245	0.00
5	A_g	1674	1609	0.00
6	A_g	1414	1359	0.00
7	A_g	1306	1256	0.00
8	A_g	1073	1032	0.00
9	A_g	730	702	0.00
10	A_g	532	512	0.00
11	A_g	219	211	0.00
12	A_u	1007	968	35.52
13	A_u	940	904	65.05
14	A_u	684	658	10.38
15	A_u	184	177	5.74
16	A_u	51	49	0.12
17	B_g	1002	964	0.00
18	B_g	941	905	0.00
19	B_g	710	683	0.00
20	B_g	386	371	0.00
21	B_u	3285	3159	7.68
22	B_u	3181	3059	7.91
23	B_u	3171	3049	12.21
24	B_u	1710	1644	26.54
25	B_u	1439	1384	5.88
26	B_u	1306	1255	6.08
27	B_u	1225	1178	15.35
28	B_u	1012	973	2.55
29	B_u	524	504	10.55
30	B_u	109	105	2.44

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.029
C4	0.000	-2.029
C5	1.108	2.787
C6	-1.108	-2.787
H7	-0.983	2.512
H8	0.983	-2.512
H9	2.104	2.340
H10	1.037	3.877
H11	-2.104	-2.340
H12	-1.037	-3.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2209	1.4185	2.6394	2.4427	3.5740	2.1410	3.2738	2.7230	3.4268	3.6232	4.6053
C2	1.2209		2.6394	1.4185	3.5740	2.4427	3.2738	2.1410	3.6232	4.6053	2.7230	3.4268
C3	1.4185	2.6394		4.0579	1.3426	4.9422	1.0957	4.6464	2.1264	2.1186	4.8486	5.9959
C4	2.6394	1.4185	4.0579		4.9422	1.3426	4.6464	1.0957	4.8486	5.9959	2.1264	2.1186
C5	2.4427	3.5740	1.3426	4.9422		5.9991	2.1092	5.3011	1.0919	1.0915	6.0498	7.0007
C6	3.5740	2.4427	4.9422	1.3426	5.9991		5.3011	2.1092	6.0498	7.0007	1.0919	1.0915
H7	2.1410	3.2738	1.0957	4.6464	2.1092	5.3011		5.3956	3.0918	2.4377	4.9794	6.3891
H8	3.2738	2.1410	4.6464	1.0957	5.3011	2.1092	5.3956		4.9794	6.3891	3.0918	2.4377
H9	2.7230	3.6232	2.1264	4.8486	1.0919	6.0498	3.0918	4.9794		1.8712	6.2924	6.9644
H10	3.4268	4.6053	2.1186	5.9959	1.0915	7.0007	2.4377	6.3891	1.8712		6.9644	8.0257
H11	3.6232	2.7230	4.8486	2.1264	6.0498	1.0919	4.9794	3.0918	6.2924	6.9644		1.8712
H12	4.6053	3.4268	5.9959	2.1186	7.0007	1.0915	6.3891	2.4377	6.9644	8.0257	1.8712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.401
C1	C3	H7	116.168	C2	C1	C3	180.000
C2	C4	C6	124.401	C2	C4	H8	116.168
C3	C5	H9	121.380	C3	C5	H10	120.660
C4	C6	H11	121.380	C4	C6	H12	120.660
C5	C3	H7	119.431	C6	C4	H8	119.431
H9	C5	H10	117.960	H11	C6	H12	117.960

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

using model chemistry: PBE1PBE/cc-pVDZ

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	0.086
2	C	0.086
3	C	-0.235
4	C	-0.235
5	C	0.007
6	C	0.007
7	H	0.044
8	H	0.044
9	H	0.045
10	H	0.052
11	H	0.045
12	H	0.052

	x	y	z
x	9.541	4.519	0.000
y	4.519	20.279	0.000
z	0.000	0.000	3.794

<r²>	249.005
(<r²>)^1/2	15.780

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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