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	hartrees
Energy at 0K	-232.063406
Energy at 298.15K	-232.066679
HF Energy	-232.063406
Nuclear repulsion energy	173.282834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3168	0.00
2	A_g	3078	3072	0.00
3	A_g	3054	3048	0.00
4	A_g	2204	2200	0.00
5	A_g	1570	1567	0.00
6	A_g	1387	1384	0.00
7	A_g	1274	1272	0.00
8	A_g	1042	1040	0.00
9	A_g	693	692	0.00
10	A_g	435	435	0.00
11	A_g	145	145	0.00
12	A_u	961	959	34.93
13	A_u	905	903	76.38
14	A_u	661	659	9.93
15	A_u	158	158	6.29
16	A_u	51	50	0.13
17	B_g	955	954	0.00
18	B_g	906	904	0.00
19	B_g	650	649	0.00
20	B_g	189	188	0.00
21	B_u	3174	3168	16.08
22	B_u	3078	3072	7.57
23	B_u	3054	3049	24.01
24	B_u	1604	1601	49.82
25	B_u	1411	1409	5.59
26	B_u	1272	1269	0.71
27	B_u	1186	1183	12.87
28	B_u	987	985	0.80
29	B_u	508	507	13.23
30	B_u	103	102	2.40

Atom	x (Å)	y (Å)
C1	0.000	0.617
C2	0.000	-0.617
C3	0.000	2.041
C4	0.000	-2.041
C5	1.114	2.820
C6	-1.114	-2.820
H7	-0.989	2.526
H8	0.989	-2.526
H9	2.121	2.386
H10	1.032	3.913
H11	-2.121	-2.386
H12	-1.032	-3.913

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2350	1.4234	2.6584	2.4685	3.6138	2.1498	3.2956	2.7617	3.4535	3.6771	4.6468
C2	1.2350		2.6584	1.4234	3.6138	2.4685	3.2956	2.1498	3.6771	4.6468	2.7617	3.4535
C3	1.4234	2.6584		4.0817	1.3597	4.9872	1.1017	4.6730	2.1489	2.1379	4.9090	6.0429
C4	2.6584	1.4234	4.0817		4.9872	1.3597	4.6730	1.1017	4.9090	6.0429	2.1489	2.1379
C5	2.4685	3.6138	1.3597	4.9872		6.0647	2.1236	5.3480	1.0964	1.0960	6.1297	7.0672
C6	3.6138	2.4685	4.9872	1.3597	6.0647		5.3480	2.1236	6.1297	7.0672	1.0964	1.0960
H7	2.1498	3.2956	1.1017	4.6730	2.1236	5.3480		5.4259	3.1131	2.4511	5.0412	6.4396
H8	3.2956	2.1498	4.6730	1.1017	5.3480	2.1236	5.4259		5.0412	6.4396	3.1131	2.4511
H9	2.7617	3.6771	2.1489	4.9090	1.0964	6.1297	3.1131	5.0412		1.8756	6.3852	7.0444
H10	3.4535	4.6468	2.1379	6.0429	1.0960	7.0672	2.4511	6.4396	1.8756		7.0444	8.0940
H11	3.6771	2.7617	4.9090	2.1489	6.1297	1.0964	5.0412	3.1131	6.3852	7.0444		1.8756
H12	4.6468	3.4535	6.0429	2.1379	7.0672	1.0960	6.4396	2.4511	7.0444	8.0940	1.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.976
C1	C3	H7	116.140	C2	C1	C3	180.000
C2	C4	C6	124.976	C2	C4	H8	116.140
C3	C5	H9	121.705	C3	C5	H10	120.675
C4	C6	H11	121.705	C4	C6	H12	120.675
C5	C3	H7	118.884	C6	C4	H8	118.884
H9	C5	H10	117.620	H11	C6	H12	117.620

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

using model chemistry: BLYP/aug-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	-0.199
2	C	-0.199
3	C	1.423
4	C	1.423
5	C	0.918
6	C	0.918
7	H	-0.844
8	H	-0.844
9	H	-0.653
10	H	-0.645
11	H	-0.653
12	H	-0.645

	x	y	z
x	11.435	5.022	0.000
y	5.022	24.479	0.000
z	0.000	0.000	7.389

<r²>	254.380
(<r²>)^1/2	15.949

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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