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	hartrees
Energy at 0K	-232.165601
Energy at 298.15K	-232.169447
HF Energy	-232.165601
Nuclear repulsion energy	174.766207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3131	0.00
2	A_g	3173	3042	0.00
3	A_g	3151	3021	0.00
4	A_g	2290	2196	0.00
5	A_g	1656	1587	0.00
6	A_g	1452	1392	0.00
7	A_g	1329	1274	0.00
8	A_g	1088	1043	0.00
9	A_g	723	693	0.00
10	A_g	524	502	0.00
11	A_g	218	209	0.00
12	A_u	1012	970	40.09
13	A_u	930	892	69.84
14	A_u	684	656	9.03
15	A_u	187	179	4.68
16	A_u	55	53	0.13
17	B_g	1006	965	0.00
18	B_g	932	893	0.00
19	B_g	702	673	0.00
20	B_g	377	361	0.00
21	B_u	3266	3131	23.36
22	B_u	3173	3041	13.65
23	B_u	3151	3021	28.52
24	B_u	1686	1616	25.68
25	B_u	1475	1414	4.97
26	B_u	1327	1272	3.34
27	B_u	1228	1177	17.34
28	B_u	1020	978	1.22
29	B_u	524	502	10.66
30	B_u	110	106	2.19

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.029
C4	0.000	-2.029
C5	1.110	2.791
C6	-1.110	-2.791
H7	-0.977	2.511
H8	0.977	-2.511
H9	2.102	2.352
H10	1.040	3.873
H11	-2.102	-2.352
H12	-1.040	-3.873

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2217	1.4178	2.6395	2.4463	3.5783	2.1364	3.2709	2.7290	3.4243	3.6323	4.6033
C2	1.2217		2.6395	1.4178	3.5783	2.4463	3.2709	2.1364	3.6323	4.6033	2.7290	3.4243
C3	1.4178	2.6395		4.0573	1.3464	4.9457	1.0893	4.6434	2.1263	2.1178	4.8585	5.9930
C4	2.6395	1.4178	4.0573		4.9457	1.3464	4.6434	1.0893	4.8585	5.9930	2.1263	2.1178
C5	2.4463	3.5783	1.3464	4.9457		6.0070	2.1054	5.3034	1.0847	1.0847	6.0630	7.0025
C6	3.5783	2.4463	4.9457	1.3464	6.0070		5.3034	2.1054	6.0630	7.0025	1.0847	1.0847
H7	2.1364	3.2709	1.0893	4.6434	2.1054	5.3034		5.3883	3.0826	2.4341	4.9909	6.3845
H8	3.2709	2.1364	4.6434	1.0893	5.3034	2.1054	5.3883		4.9909	6.3845	3.0826	2.4341
H9	2.7290	3.6323	2.1263	4.8585	1.0847	6.0630	3.0826	4.9909		1.8554	6.3079	6.9730
H10	3.4243	4.6033	2.1178	5.9930	1.0847	7.0025	2.4341	6.3845	1.8554		6.9730	8.0212
H11	3.6323	2.7290	4.8585	2.1263	6.0630	1.0847	4.9909	3.0826	6.3079	6.9730		1.8554
H12	4.6033	3.4243	5.9930	2.1178	7.0025	1.0847	6.3845	2.4341	6.9730	8.0212	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.483
C1	C3	H7	116.270	C2	C1	C3	180.000
C2	C4	C6	124.483	C2	C4	H8	116.270
C3	C5	H9	121.630	C3	C5	H10	120.798
C4	C6	H11	121.630	C4	C6	H12	120.798
C5	C3	H7	119.247	C6	C4	H8	119.247
H9	C5	H10	117.572	H11	C6	H12	117.572

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

using model chemistry: TPSSh/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	0.016
2	C	0.016
3	C	-0.176
4	C	-0.176
5	C	-0.251
6	C	-0.251
7	H	0.144
8	H	0.144
9	H	0.136
10	H	0.131
11	H	0.136
12	H	0.131

	x	y	z
x	9.156	4.565	0.000
y	4.565	20.422	0.000
z	0.000	0.000	3.265

<r²>	249.030
(<r²>)^1/2	15.781

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

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

States and conformations

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