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	hartrees
Energy at 0K	-231.906677
Energy at 298.15K	-231.910416
HF Energy	-231.906677
Nuclear repulsion energy	174.634319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3142	0.00
2	A_g	3086	3050	0.00
3	A_g	3060	3025	0.00
4	A_g	2225	2199	0.00
5	A_g	1588	1569	0.00
6	A_g	1392	1376	0.00
7	A_g	1281	1266	0.00
8	A_g	1053	1041	0.00
9	A_g	710	702	0.00
10	A_g	519	513	0.00
11	A_g	217	214	0.00
12	A_u	968	957	38.74
13	A_u	895	885	85.54
14	A_u	658	651	12.19
15	A_u	175	173	7.16
16	A_u	56	55	0.17
17	B_g	962	951	0.00
18	B_g	896	885	0.00
19	B_g	680	672	0.00
20	B_g	365	360	0.00
21	B_u	3178	3142	11.67
22	B_u	3086	3050	4.47
23	B_u	3060	3025	19.37
24	B_u	1624	1605	39.40
25	B_u	1417	1400	5.11
26	B_u	1279	1264	1.38
27	B_u	1199	1186	13.75
28	B_u	992	980	2.59
29	B_u	517	511	10.43
30	B_u	106	105	2.71

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.024
C4	0.000	-2.024
C5	1.107	2.795
C6	-1.107	-2.795
H7	-0.985	2.507
H8	0.985	-2.507
H9	2.107	2.358
H10	1.030	3.883
H11	-2.107	-2.358
H12	-1.030	-3.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2247	1.4120	2.6366	2.4475	3.5828	2.1348	3.2706	2.7359	3.4289	3.6414	4.6116
C2	1.2247		2.6366	1.4120	3.5828	2.4475	3.2706	2.1348	3.6414	4.6116	2.7359	3.4289
C3	1.4120	2.6366		4.0486	1.3491	4.9449	1.0963	4.6366	2.1330	2.1249	4.8622	5.9962
C4	2.6366	1.4120	4.0486		4.9449	1.3491	4.6366	1.0963	4.8622	5.9962	2.1330	2.1249
C5	2.4475	3.5828	1.3491	4.9449		6.0127	2.1116	5.3031	1.0909	1.0905	6.0730	7.0116
C6	3.5828	2.4475	4.9449	1.3491	6.0127		5.3031	2.1116	6.0730	7.0116	1.0909	1.0905
H7	2.1348	3.2706	1.0963	4.6366	2.1116	5.3031		5.3860	3.0949	2.4398	4.9922	6.3896
H8	3.2706	2.1348	4.6366	1.0963	5.3031	2.1116	5.3860		4.9922	6.3896	3.0949	2.4398
H9	2.7359	3.6414	2.1330	4.8622	1.0909	6.0730	3.0949	4.9922		1.8667	6.3238	6.9846
H10	3.4289	4.6116	2.1249	5.9962	1.0905	7.0116	2.4398	6.3896	1.8667		6.9846	8.0342
H11	3.6414	2.7359	4.8622	2.1330	6.0730	1.0909	4.9922	3.0949	6.3238	6.9846		1.8667
H12	4.6116	3.4289	5.9962	2.1249	7.0116	1.0905	6.3896	2.4398	6.9846	8.0342	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.840
C1	C3	H7	116.101	C2	C1	C3	180.000
C2	C4	C6	124.840	C2	C4	H8	116.101
C3	C5	H9	121.533	C3	C5	H10	120.784
C4	C6	H11	121.533	C4	C6	H12	120.784
C5	C3	H7	119.059	C6	C4	H8	119.059
H9	C5	H10	117.683	H11	C6	H12	117.683

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

using model chemistry: PBEPBEultrafine/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	0.069
2	C	0.069
3	C	-0.221
4	C	-0.221
5	C	-0.250
6	C	-0.250
7	H	0.143
8	H	0.143
9	H	0.136
10	H	0.123
11	H	0.136
12	H	0.123

	x	y	z
x	10.329	4.956	0.000
y	4.956	22.690	0.000
z	0.000	0.000	5.603

<r²>	249.998
(<r²>)^1/2	15.811

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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