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	hartrees
Energy at 0K	-229.512812
Energy at 298.15K	-229.513697
Nuclear repulsion energy	161.740415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3353	0.00
2	A_g	3094	3036	0.00
3	A_g	2167	2127	0.00
4	A_g	1635	1605	0.00
5	A_g	1263	1239	0.00
6	A_g	1031	1012	0.00
7	A_g	600	588	0.00
8	A_g	526	516	0.00
9	A_g	248	244	0.00
10	A_u	923	905	44.15
11	A_u	555	545	7.74
12	A_u	548	538	96.17
13	A_u	122	119	1.14
14	B_g	838	822	0.00
15	B_g	544	534	0.00
16	B_g	385	378	0.00
17	B_u	3417	3353	232.21
18	B_u	3101	3043	5.97
19	B_u	2196	2154	0.16
20	B_u	1237	1214	0.93
21	B_u	1073	1053	12.40
22	B_u	599	588	99.69
23	B_u	510	501	7.22
24	B_u	126	124	0.82

Atom	x (Å)	y (Å)
C1	-0.325	0.596
C2	0.325	-0.596
C3	0.325	1.834
C4	-0.325	-1.834
H5	-1.423	0.596
H6	1.423	-0.596
C7	0.854	2.932
C8	-0.854	-2.932
H9	1.333	3.895
H10	-1.333	-3.895

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3569	1.3986	2.4301	1.0985	2.1153	2.6171	3.5675	3.6923	4.6025
C2	1.3569		2.4301	1.3986	2.1153	1.0985	3.5675	2.6171	4.6025	3.6923
C3	1.3986	2.4301		3.7259	2.1421	2.6670	1.2189	4.9103	2.2941	5.9644
C4	2.4301	1.3986	3.7259		2.6670	2.1421	4.9103	1.2189	5.9644	2.2941
H5	1.0985	2.1153	2.1421	2.6670		3.0857	3.2627	3.5737	4.2989	4.4918
H6	2.1153	1.0985	2.6670	2.1421	3.0857		3.5737	3.2627	4.4918	4.2989
C7	2.6171	3.5675	1.2189	4.9103	3.2627	3.5737		6.1084	1.0752	7.1691
C8	3.5675	2.6171	4.9103	1.2189	3.5737	3.2627	6.1084		7.1691	1.0752
H9	3.6923	4.6025	2.2941	5.9644	4.2989	4.4918	1.0752	7.1691		8.2336
H10	4.6025	3.6923	5.9644	2.2941	4.4918	4.2989	7.1691	1.0752	8.2336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.749	C1	C2	H6	118.597
C1	C3	C7	178.092	C2	C1	C3	123.749
C2	C1	H5	118.597	C2	C4	C8	178.092
C3	C1	H5	117.654	C3	C7	H9	179.313
C4	C2	H6	117.654	C4	C8	H10	179.313

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

using model chemistry: LSDA/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	-0.223
2	C	-0.223
3	C	0.372
4	C	0.372
5	H	0.162
6	H	0.162
7	C	-0.511
8	C	-0.511
9	H	0.199
10	H	0.199

	x	y	z
x	6.600	4.337	0.000
y	4.337	20.647	0.000
z	0.000	0.000	3.135

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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