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	hartrees
Energy at 0K	-232.152330
Energy at 298.15K	-232.156229
HF Energy	-232.152330
Nuclear repulsion energy	174.909117

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	3170	3046	0.00
3	A_g	3149	3026	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	217	0.00
12	A_u	1013	973	31.74
13	A_u	937	900	67.26
14	A_u	687	660	8.64
15	A_u	189	182	4.28
16	A_u	53	50	0.08
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	19.02
22	B_u	3170	3046	8.11
23	B_u	3149	3026	26.79
24	B_u	1694	1627	25.40
25	B_u	1468	1411	4.50
26	B_u	1325	1273	4.21
27	B_u	1225	1177	18.92
28	B_u	1021	981	1.00
29	B_u	530	509	10.67
30	B_u	112	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	1.035	3.873
H11	-2.099	-2.353
H12	-1.035	-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	2.1373	3.2680	2.7290	3.4242	3.6301	4.5997
C2	1.2177		2.6369	1.4191	3.5745	2.4457	3.2680	2.1373	3.6301	4.5997	2.7290	3.4242
C3	1.4191	2.6369		4.0560	1.3432	4.9435	1.0897	4.6417	2.1239	2.1155	4.8578	5.9909
C4	2.6369	1.4191	4.0560		4.9435	1.3432	4.6417	1.0897	4.8578	5.9909	2.1239	2.1155
C5	2.4457	3.5745	1.3432	4.9435		6.0029	2.1023	5.3014	1.0850	1.0848	6.0600	6.9987
C6	3.5745	2.4457	4.9435	1.3432	6.0029		5.3014	2.1023	6.0600	6.9987	1.0850	1.0848
H7	2.1373	3.2680	1.0897	4.6417	2.1023	5.3014		5.3864	3.0804	2.4311	4.9901	6.3826
H8	3.2680	2.1373	4.6417	1.0897	5.3014	2.1023	5.3864		4.9901	6.3826	3.0804	2.4311
H9	2.7290	3.6301	2.1239	4.8578	1.0850	6.0600	3.0804	4.9901		1.8549	6.3061	6.9702
H10	3.4242	4.5997	2.1155	5.9909	1.0848	6.9987	2.4311	6.3826	1.8549		6.9702	8.0176
H11	3.6301	2.7290	4.8578	2.1239	6.0600	1.0850	4.9901	3.0804	6.3061	6.9702		1.8549
H12	4.5997	3.4242	5.9909	2.1155	6.9987	1.0848	6.3826	2.4311	6.9702	8.0176	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.574
C1	C3	H7	116.228	C2	C1	C3	180.000
C2	C4	C6	124.574	C2	C4	H8	116.228
C3	C5	H9	121.656	C3	C5	H10	120.847
C4	C6	H11	121.656	C4	C6	H12	120.847
C5	C3	H7	119.198	C6	C4	H8	119.198
H9	C5	H10	117.497	H11	C6	H12	117.497

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

using model chemistry: B3LYP/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>	248.910
(<r²>)^1/2	15.777

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

using model chemistry: B3LYP/6-31G**

States and conformations

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