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	hartrees
Energy at 0K	-232.152332
Energy at 298.15K	-232.156233
HF Energy	-232.152332
Nuclear repulsion energy	174.909845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3134	0.00
2	A_g	3169	3045	0.00
3	A_g	3148	3025	0.00
4	A_g	2310	2220	0.00
5	A_g	1664	1599	0.00
6	A_g	1447	1390	0.00
7	A_g	1328	1276	0.00
8	A_g	1091	1048	0.00
9	A_g	727	699	0.00
10	A_g	535	514	0.00
11	A_g	225	216	0.00
12	A_u	1013	973	31.86
13	A_u	937	900	67.09
14	A_u	687	660	8.68
15	A_u	190	183	4.28
16	A_u	53	51	0.09
17	B_g	1008	968	0.00
18	B_g	937	901	0.00
19	B_g	717	689	0.00
20	B_g	394	378	0.00
21	B_u	3262	3134	19.01
22	B_u	3169	3045	8.08
23	B_u	3148	3025	26.81
24	B_u	1694	1627	25.43
25	B_u	1468	1411	4.50
26	B_u	1325	1273	4.21
27	B_u	1225	1177	18.91
28	B_u	1021	981	1.00
29	B_u	530	509	10.67
30	B_u	111	107	2.01

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.028
C4	0.000	-2.028
C5	1.106	2.790
C6	-1.106	-2.790
H7	-0.977	2.510
H8	0.977	-2.510
H9	2.099	2.353
H10	1.036	3.873
H11	-2.099	-2.353
H12	-1.036	-3.873

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2177	1.4191	2.6369	2.4457	3.5745	2.1374	3.2681	2.7289	3.4242	3.6300	4.5996
C2	1.2177		2.6369	1.4191	3.5745	2.4457	3.2681	2.1374	3.6300	4.5996	2.7289	3.4242
C3	1.4191	2.6369		4.0560	1.3432	4.9435	1.0897	4.6417	2.1239	2.1155	4.8577	5.9909
C4	2.6369	1.4191	4.0560		4.9435	1.3432	4.6417	1.0897	4.8577	5.9909	2.1239	2.1155
C5	2.4457	3.5745	1.3432	4.9435		6.0028	2.1023	5.3014	1.0849	1.0848	6.0599	6.9986
C6	3.5745	2.4457	4.9435	1.3432	6.0028		5.3014	2.1023	6.0599	6.9986	1.0849	1.0848
H7	2.1374	3.2681	1.0897	4.6417	2.1023	5.3014		5.3865	3.0804	2.4311	4.9901	6.3826
H8	3.2681	2.1374	4.6417	1.0897	5.3014	2.1023	5.3865		4.9901	6.3826	3.0804	2.4311
H9	2.7289	3.6300	2.1239	4.8577	1.0849	6.0599	3.0804	4.9901		1.8549	6.3059	6.9701
H10	3.4242	4.5996	2.1155	5.9909	1.0848	6.9986	2.4311	6.3826	1.8549		6.9701	8.0175
H11	3.6300	2.7289	4.8577	2.1239	6.0599	1.0849	4.9901	3.0804	6.3059	6.9701		1.8549
H12	4.5996	3.4242	5.9909	2.1155	6.9986	1.0848	6.3826	2.4311	6.9701	8.0175	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.571
C1	C3	H7	116.232	C2	C1	C3	180.000
C2	C4	C6	124.571	C2	C4	H8	116.232
C3	C5	H9	121.655	C3	C5	H10	120.846
C4	C6	H11	121.655	C4	C6	H12	120.846
C5	C3	H7	119.197	C6	C4	H8	119.197
H9	C5	H10	117.498	H11	C6	H12	117.498

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

using model chemistry: B3LYPultrafine/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	0.030
2	C	0.030
3	C	-0.160
4	C	-0.160
5	C	-0.205
6	C	-0.205
7	H	0.116
8	H	0.116
9	H	0.111
10	H	0.108
11	H	0.111
12	H	0.108

	x	y	z
x	9.097	4.460	0.000
y	4.460	19.932	0.000
z	0.000	0.000	3.239

<r²>	248.906
(<r²>)^1/2	15.777

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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