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	hartrees
Energy at 0K	-230.575308
Energy at 298.15K	-230.579315
HF Energy	-230.575308
Nuclear repulsion energy	175.348086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3152	0.00
2	A_g	3190	3064	0.00
3	A_g	3175	3049	0.00
4	A_g	2350	2257	0.00
5	A_g	1671	1604	0.00
6	A_g	1487	1428	0.00
7	A_g	1363	1309	0.00
8	A_g	1130	1086	0.00
9	A_g	730	701	0.00
10	A_g	560	538	0.00
11	A_g	235	225	0.00
12	A_u	1031	990	37.02
13	A_u	978	940	133.77
14	A_u	695	668	16.44
15	A_u	184	177	6.96
16	A_u	51	49	0.24
17	B_g	1027	986	0.00
18	B_g	978	939	0.00
19	B_g	740	711	0.00
20	B_g	404	388	0.00
21	B_u	3282	3152	12.35
22	B_u	3190	3064	5.10
23	B_u	3175	3049	12.76
24	B_u	1697	1629	16.39
25	B_u	1504	1444	6.08
26	B_u	1361	1307	2.63
27	B_u	1237	1188	25.34
28	B_u	1049	1008	2.14
29	B_u	549	527	6.91
30	B_u	109	105	2.97

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.024
C4	0.000	-2.024
C5	1.113	2.772
C6	-1.113	-2.772
H7	-0.976	2.507
H8	0.976	-2.507
H9	2.099	2.319
H10	1.059	3.855
H11	-2.099	-2.319
H12	-1.059	-3.855

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2152	1.4166	2.6318	2.4333	3.5576	2.1356	3.2641	2.7076	3.4158	3.6009	4.5866
C2	1.2152		2.6318	1.4166	3.5576	2.4333	3.2641	2.1356	3.6009	4.5866	2.7076	3.4158
C3	1.4166	2.6318		4.0484	1.3404	4.9231	1.0889	4.6353	2.1191	2.1152	4.8232	5.9739
C4	2.6318	1.4166	4.0484		4.9231	1.3404	4.6353	1.0889	4.8232	5.9739	2.1191	2.1152
C5	2.4333	3.5576	1.3404	4.9231		5.9732	2.1054	5.2805	1.0849	1.0848	6.0184	6.9735
C6	3.5576	2.4333	4.9231	1.3404	5.9732		5.2805	2.1054	6.0184	6.9735	1.0849	1.0848
H7	2.1356	3.2641	1.0889	4.6353	2.1054	5.2805		5.3808	3.0803	2.4410	4.9546	6.3628
H8	3.2641	2.1356	4.6353	1.0889	5.2805	2.1054	5.3808		4.9546	6.3628	3.0803	2.4410
H9	2.7076	3.6009	2.1191	4.8232	1.0849	6.0184	3.0803	4.9546		1.8550	6.2545	6.9343
H10	3.4158	4.5866	2.1152	5.9739	1.0848	6.9735	2.4410	6.3628	1.8550		6.9343	7.9958
H11	3.6009	2.7076	4.8232	2.1191	6.0184	1.0849	4.9546	3.0803	6.2545	6.9343		1.8550
H12	4.5866	3.4158	5.9739	2.1152	6.9735	1.0848	6.3628	2.4410	6.9343	7.9958	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.886
C1	C3	H7	116.329	C2	C1	C3	180.000
C2	C4	C6	123.886	C2	C4	H8	116.329
C3	C5	H9	121.435	C3	C5	H10	121.057
C4	C6	H11	121.435	C4	C6	H12	121.057
C5	C3	H7	119.784	C6	C4	H8	119.784
H9	C5	H10	117.508	H11	C6	H12	117.508

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

using model chemistry: PBE1PBE/3-21G

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	-0.070
2	C	-0.070
3	C	-0.246
4	C	-0.246
5	C	-0.390
6	C	-0.390
7	H	0.252
8	H	0.252
9	H	0.230
10	H	0.223
11	H	0.230
12	H	0.223

	x	y	z
x	8.461	4.285	0.000
y	4.285	18.473	0.000
z	0.000	0.000	2.310

<r²>	247.129
(<r²>)^1/2	15.720

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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