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	hartrees
Energy at 0K	-232.035055
Energy at 298.15K	-232.038827
HF Energy	-232.035055
Nuclear repulsion energy	173.616438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3154	0.00
2	A_g	3095	3070	0.00
3	A_g	3057	3032	0.00
4	A_g	2220	2202	0.00
5	A_g	1599	1586	0.00
6	A_g	1418	1407	0.00
7	A_g	1299	1289	0.00
8	A_g	1071	1062	0.00
9	A_g	713	708	0.00
10	A_g	510	506	0.00
11	A_g	226	224	0.00
12	A_u	975	967	31.53
13	A_u	881	874	61.23
14	A_u	668	662	8.31
15	A_u	186	184	3.88
16	A_u	57	57	0.06
17	B_g	968	961	0.00
18	B_g	882	875	0.00
19	B_g	700	694	0.00
20	B_g	395	392	0.00
21	B_u	3179	3154	26.47
22	B_u	3095	3070	11.37
23	B_u	3057	3032	34.92
24	B_u	1631	1617	29.46
25	B_u	1442	1430	4.44
26	B_u	1297	1287	2.00
27	B_u	1202	1192	13.53
28	B_u	1001	993	0.72
29	B_u	517	513	8.64
30	B_u	109	109	1.85

Atom	x (Å)	y (Å)
C1	0.023	0.614
C2	-0.023	-0.614
C3	-0.023	2.038
C4	0.023	-2.038
C5	1.070	2.844
C6	-1.070	-2.844
H7	-1.018	2.502
H8	1.018	-2.502
H9	2.084	2.437
H10	0.957	3.930
H11	-2.084	-2.437
H12	-0.957	-3.930

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2285	1.4248	2.6517	2.4637	3.6266	2.1556	3.2703	2.7516	3.4455	3.7078	4.6487
C2	1.2285		2.6517	1.4248	3.6266	2.4637	3.2703	2.1556	3.7078	4.6487	2.7516	3.4455
C3	1.4248	2.6517		4.0760	1.3580	4.9930	1.0973	4.6572	2.1445	2.1313	4.9267	6.0408
C4	2.6517	1.4248	4.0760		4.9930	1.3580	4.6572	1.0973	4.9267	6.0408	2.1445	2.1313
C5	2.4637	3.6266	1.3580	4.9930		6.0774	2.1151	5.3460	1.0930	1.0918	6.1512	7.0712
C6	3.6266	2.4637	4.9930	1.3580	6.0774		5.3460	2.1151	6.1512	7.0712	1.0930	1.0918
H7	2.1556	3.2703	1.0973	4.6572	2.1151	5.3460		5.4012	3.1022	2.4376	5.0525	6.4321
H8	3.2703	2.1556	4.6572	1.0973	5.3460	2.1151	5.4012		5.0525	6.4321	3.1022	2.4376
H9	2.7516	3.7078	2.1445	4.9267	1.0930	6.1512	3.1022	5.0525		1.8705	6.4132	7.0564
H10	3.4455	4.6487	2.1313	6.0408	1.0918	7.0712	2.4376	6.4321	1.8705		7.0564	8.0904
H11	3.7078	2.7516	4.9267	2.1445	6.1512	1.0930	5.0525	3.1022	6.4132	7.0564		1.8705
H12	4.6487	3.4455	6.0408	2.1313	7.0712	1.0918	6.4321	2.4376	7.0564	8.0904	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	175.987	C1	C3	C5	124.571
C1	C3	H7	116.854	C2	C1	C3	175.987
C2	C4	C6	124.571	C2	C4	H8	116.854
C3	C5	H9	121.704	C3	C5	H10	120.527
C4	C6	H11	121.704	C4	C6	H12	120.527
C5	C3	H7	118.575	C6	C4	H8	118.575
H9	C5	H10	117.768	H11	C6	H12	117.768

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

using model chemistry: BLYP/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	0.075
2	C	0.075
3	C	-0.200
4	C	-0.200
5	C	-0.276
6	C	-0.276
7	H	0.135
8	H	0.135
9	H	0.134
10	H	0.131
11	H	0.134
12	H	0.131

	x	y	z
x	9.191	4.691	0.000
y	4.691	21.428	0.000
z	0.000	0.000	3.187

<r²>	253.318
(<r²>)^1/2	15.916

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

using model chemistry: BLYP/6-31G*

States and conformations

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