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	hartrees
Energy at 0K	-232.042466
Energy at 298.15K
HF Energy	-232.042466
Nuclear repulsion energy	174.980065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3116	0.00
2	A_g	3182	3030	0.00
3	A_g	3173	3021	0.00
4	A_g	2350	2237	0.00
5	A_g	1694	1613	0.00
6	A_g	1440	1371	0.00
7	A_g	1323	1260	0.00
8	A_g	1086	1034	0.00
9	A_g	727	692	0.00
10	A_g	544	518	0.00
11	A_g	227	216	0.00
12	A_u	1010	961	26.62
13	A_u	964	918	114.68
14	A_u	685	653	14.37
15	A_u	164	157	8.40
16	A_u	45i	43i	0.00
17	B_g	1007	959	0.00
18	B_g	963	917	0.00
19	B_g	720	685	0.00
20	B_g	379	361	0.00
21	B_u	3272	3116	9.98
22	B_u	3182	3030	13.45
23	B_u	3173	3021	3.73
24	B_u	1721	1639	31.00
25	B_u	1459	1389	6.14
26	B_u	1321	1258	5.73
27	B_u	1217	1159	18.83
28	B_u	1014	965	1.00
29	B_u	528	503	10.39
30	B_u	112	106	3.07

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.035
C4	0.000	-2.035
C5	1.113	2.778
C6	-1.113	-2.778
H7	-0.975	2.519
H8	0.975	-2.519
H9	2.097	2.321
H10	1.056	3.861
H11	-2.097	-2.321
H12	-1.056	-3.861

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2139	1.4283	2.6422	2.4401	3.5636	2.1459	3.2741	2.7084	3.4212	3.6013	4.5912
C2	1.2139		2.6422	1.4283	3.5636	2.4401	3.2741	2.1459	3.6013	4.5912	2.7084	3.4212
C3	1.4283	2.6422		4.0706	1.3385	4.9406	1.0879	4.6571	2.1166	2.1092	4.8345	5.9902
C4	2.6422	1.4283	4.0706		4.9406	1.3385	4.6571	1.0879	4.8345	5.9902	2.1166	2.1092
C5	2.4401	3.5636	1.3385	4.9406		5.9861	2.1041	5.2988	1.0851	1.0844	6.0255	6.9848
C6	3.5636	2.4401	4.9406	1.3385	5.9861		5.2988	2.1041	6.0255	6.9848	1.0851	1.0844
H7	2.1459	3.2741	1.0879	4.6571	2.1041	5.2988		5.4014	3.0783	2.4343	4.9678	6.3803
H8	3.2741	2.1459	4.6571	1.0879	5.2988	2.1041	5.4014		4.9678	6.3803	3.0783	2.4343
H9	2.7084	3.6013	2.1166	4.8345	1.0851	6.0255	3.0783	4.9678		1.8594	6.2558	6.9395
H10	3.4212	4.5912	2.1092	5.9902	1.0844	6.9848	2.4343	6.3803	1.8594		6.9395	8.0058
H11	3.6013	2.7084	4.8345	2.1166	6.0255	1.0851	4.9678	3.0783	6.2558	6.9395		1.8594
H12	4.5912	3.4212	5.9902	2.1092	6.9848	1.0844	6.3803	2.4343	6.9395	8.0058	1.8594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.715
C1	C3	H7	116.382	C2	C1	C3	180.000
C2	C4	C6	123.715	C2	C4	H8	116.382
C3	C5	H9	121.342	C3	C5	H10	120.683
C4	C6	H11	121.342	C4	C6	H12	120.683
C5	C3	H7	119.903	C6	C4	H8	119.903
H9	C5	H10	117.976	H11	C6	H12	117.976

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

using model chemistry: M06-2X/6-31+G**

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	0.113
2	C	0.113
3	C	-0.218
4	C	-0.218
5	C	-0.404
6	C	-0.404
7	H	0.182
8	H	0.182
9	H	0.168
10	H	0.160
11	H	0.168
12	H	0.160

	x	y	z
x	10.078	4.235	0.000
y	4.235	19.817	0.000
z	0.000	0.000	5.863

<r²>	248.856
(<r²>)^1/2	15.775

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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