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	hartrees
Energy at 0K	-37.408423
Energy at 298.15K	-37.412376
HF Energy	-37.408423
Nuclear repulsion energy	88.540852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3132	0.00
2	A_g	3136	3040	0.00
3	A_g	3126	3030	0.00
4	A_g	2253	2184	0.00
5	A_g	1624	1574	0.00
6	A_g	1428	1385	0.00
7	A_g	1310	1270	0.00
8	A_g	1080	1047	0.00
9	A_g	713	692	0.00
10	A_g	543	526	0.00
11	A_g	232	225	0.00
12	A_u	1000	969	43.95
13	A_u	921	893	96.38
14	A_u	690	669	11.40
15	A_u	204	197	6.85
16	A_u	45	44	0.09
17	B_g	995	965	0.00
18	B_g	922	894	0.00
19	B_g	745	722	0.00
20	B_g	443	429	0.00
21	B_u	3230	3132	30.42
22	B_u	3136	3040	22.16
23	B_u	3126	3030	27.34
24	B_u	1650	1600	39.02
25	B_u	1448	1404	5.70
26	B_u	1307	1267	2.70
27	B_u	1201	1164	23.73
28	B_u	1006	975	0.62
29	B_u	525	509	11.93
30	B_u	113	109	2.79

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.043
C4	0.000	-2.043
C5	1.117	2.805
C6	-1.117	-2.805
H7	-0.979	2.528
H8	0.979	-2.528
H9	2.111	2.362
H10	1.046	3.891
H11	-2.111	-2.362
H12	-1.046	-3.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2229	1.4316	2.6544	2.4618	3.5946	2.1517	3.2881	2.7428	3.4425	3.6470	4.6224
C2	1.2229		2.6544	1.4316	3.5946	2.4618	3.2881	2.1517	3.6470	4.6224	2.7428	3.4425
C3	1.4316	2.6544		4.0860	1.3524	4.9753	1.0924	4.6742	2.1353	2.1236	4.8851	6.0256
C4	2.6544	1.4316	4.0860		4.9753	1.3524	4.6742	1.0924	4.8851	6.0256	2.1353	2.1236
C5	2.4618	3.5946	1.3524	4.9753		6.0389	2.1145	5.3345	1.0884	1.0882	6.0931	7.0371
C6	3.5946	2.4618	4.9753	1.3524	6.0389		5.3345	2.1145	6.0931	7.0371	1.0884	1.0882
H7	2.1517	3.2881	1.0924	4.6742	2.1145	5.3345		5.4211	3.0948	2.4415	5.0192	6.4190
H8	3.2881	2.1517	4.6742	1.0924	5.3345	2.1145	5.4211		5.0192	6.4190	3.0948	2.4415
H9	2.7428	3.6470	2.1353	4.8851	1.0884	6.0931	3.0948	5.0192		1.8632	6.3366	7.0053
H10	3.4425	4.6224	2.1236	6.0256	1.0882	7.0371	2.4415	6.4190	1.8632		7.0053	8.0585
H11	3.6470	2.7428	4.8851	2.1353	6.0931	1.0884	5.0192	3.0948	6.3366	7.0053		1.8632
H12	4.6224	3.4425	6.0256	2.1236	7.0371	1.0882	6.4190	2.4415	7.0053	8.0585	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.308
C1	C3	H7	116.329	C2	C1	C3	180.000
C2	C4	C6	124.308	C2	C4	H8	116.329
C3	C5	H9	121.680	C3	C5	H10	120.569
C4	C6	H11	121.680	C4	C6	H12	120.569
C5	C3	H7	119.363	C6	C4	H8	119.363
H9	C5	H10	117.751	H11	C6	H12	117.751

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

using model chemistry: B3LYP/CEP-121G*

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	0.132
2	C	0.132
3	C	-0.227
4	C	-0.227
5	C	-0.454
6	C	-0.454
7	H	0.194
8	H	0.194
9	H	0.187
10	H	0.169
11	H	0.187
12	H	0.169

	x	y	z
x	10.164	4.900	0.000
y	4.900	21.407	0.000
z	0.000	0.000	4.678

<r²>	197.353
(<r²>)^1/2	14.048

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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