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	hartrees
Energy at 0K	-229.439344
Energy at 298.15K	-229.440965
Nuclear repulsion energy	162.848042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3624	3293	0.00
2	A_g	3336	3031	0.00
3	A_g	2375	2158	0.00
4	A_g	1822	1656	0.00
5	A_g	1430	1299	0.00
6	A_g	1088	989	0.00
7	A_g	827	752	0.00
8	A_g	566	514	0.00
9	A_g	273	248	0.00
10	A_u	1085	986	54.67
11	A_u	807	733	89.02
12	A_u	572	520	15.76
13	A_u	133	120	2.02
14	B_g	974	885	0.00
15	B_g	806	732	0.00
16	B_g	389	353	0.00
17	B_u	3624	3292	178.76
18	B_u	3340	3035	10.34
19	B_u	2386	2168	1.22
20	B_u	1393	1265	0.77
21	B_u	1071	973	19.08
22	B_u	828	752	86.62
23	B_u	563	512	28.14
24	B_u	143	130	1.66

Atom	x (Å)	y (Å)
C1	-0.557	0.360
C2	0.557	-0.360
C3	-0.557	1.795
C4	0.557	-1.795
H5	-1.517	-0.124
H6	1.517	0.124
C7	-0.557	2.980
C8	0.557	-2.980
H9	-0.559	4.035
H10	0.559	-4.035

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3260	1.4342	2.4254	1.0753	2.0868	2.6197	3.5209	3.6748	4.5348
C2	1.3260		2.4254	1.4342	2.0868	1.0753	3.5209	2.6197	4.5348	3.6748
C3	1.4342	2.4254		3.7577	2.1450	2.6628	1.1855	4.9026	2.2406	5.9354
C4	2.4254	1.4342	3.7577		2.6628	2.1450	4.9026	1.1855	5.9354	2.2406
H5	1.0753	2.0868	2.1450	2.6628		3.0436	3.2487	3.5295	4.2676	4.4281
H6	2.0868	1.0753	2.6628	2.1450	3.0436		3.5295	3.2487	4.4281	4.2676
C7	2.6197	3.5209	1.1855	4.9026	3.2487	3.5295		6.0631	1.0551	7.1033
C8	3.5209	2.6197	4.9026	1.1855	3.5295	3.2487	6.0631		7.1033	1.0551
H9	3.6748	4.5348	2.2406	5.9354	4.2676	4.4281	1.0551	7.1033		8.1473
H10	4.5348	3.6748	5.9354	2.2406	4.4281	4.2676	7.1033	1.0551	8.1473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.920	C1	C2	H6	120.332
C1	C3	C7	180.000	C2	C1	C3	122.920
C2	C1	H5	120.332	C2	C4	C8	180.000
C3	C1	H5	116.748	C3	C7	H9	179.870
C4	C2	H6	116.748	C4	C8	H10	179.870

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: HF/6-311G**

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	-0.006
4	C	-0.006
5	H	0.140
6	H	0.140
7	C	-0.142
8	C	-0.142
9	H	0.122
10	H	0.122

	x	y	z
x	6.499	-2.754	0.000
y	-2.754	17.738	0.000
z	0.000	0.000	3.916

<r²>	215.927
(<r²>)^1/2	14.694

All results from a given calculation for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)