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	hartrees
Energy at 0K	-230.847928
Energy at 298.15K	-230.849045
Nuclear repulsion energy	160.108470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3492	3356	0.00
2	A_g	3182	3059	0.00
3	A_g	2170	2085	0.00
4	A_g	1644	1581	0.00
5	A_g	1323	1271	0.00
6	A_g	1026	986	0.00
7	A_g	697	670	0.00
8	A_g	526	505	0.00
9	A_g	237	227	0.00
10	A_u	1006	967	69.91
11	A_u	675	649	147.68
12	A_u	526	506	7.35
13	A_u	126	121	1.83
14	B_g	913	878	0.00
15	B_g	674	648	0.00
16	B_g	366	351	0.00
17	B_u	3492	3356	186.63
18	B_u	3192	3068	17.83
19	B_u	2193	2107	1.15
20	B_u	1306	1255	1.98
21	B_u	1045	1004	21.43
22	B_u	698	671	142.29
23	B_u	507	488	16.80
24	B_u	127	122	1.52

Atom	x (Å)	y (Å)
C1	0.000	0.683
C2	0.000	-0.683
C3	1.186	1.479
C4	-1.186	-1.479
H5	-0.954	1.210
H6	0.954	-1.210
C7	2.204	2.163
C8	-2.204	-2.163
H9	3.084	2.765
H10	-3.084	-2.765

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3658	1.4281	2.4657	1.0896	2.1198	2.6547	3.5993	3.7214	4.6263
C2	1.3658		2.4657	1.4281	2.1198	1.0896	3.5993	2.6547	4.6263	3.7214
C3	1.4281	2.4657		3.7912	2.1560	2.6993	1.2266	4.9751	2.2932	6.0204
C4	2.4657	1.4281	3.7912		2.6993	2.1560	4.9751	1.2266	6.0204	2.2932
H5	1.0896	2.1198	2.1560	2.6993		3.0816	3.2981	3.5973	4.3268	4.5105
H6	2.1198	1.0896	2.6993	2.1560	3.0816		3.5973	3.2981	4.5105	4.3268
C7	2.6547	3.5993	1.2266	4.9751	3.2981	3.5973		6.1757	1.0667	7.2284
C8	3.5993	2.6547	4.9751	1.2266	3.5973	3.2981	6.1757		7.2284	1.0667
H9	3.7214	4.6263	2.2932	6.0204	4.3268	4.5105	1.0667	7.2284		8.2847
H10	4.6263	3.7214	6.0204	2.2932	4.5105	4.3268	7.2284	1.0667	8.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.876	C1	C2	H6	118.946
C1	C3	C7	180.000	C2	C1	C3	123.876
C2	C1	H5	118.946	C2	C4	C8	180.000
C3	C1	H5	117.178	C3	C7	H9	179.485
C4	C2	H6	117.178	C4	C8	H10	179.485

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

using model chemistry: B3LYP/LANL2DZ

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	-0.244
2	C	-0.244
3	C	0.152
4	C	0.152
5	H	0.242
6	H	0.242
7	C	-0.433
8	C	-0.433
9	H	0.282
10	H	0.282

	x	y	z
x	13.294	7.894	0.000
y	7.894	13.573	0.000
z	0.000	0.000	3.524

<r²>	222.225
(<r²>)^1/2	14.907

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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