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	hartrees
Energy at 0K	-230.628185
Energy at 298.15K	-230.628849
Nuclear repulsion energy	161.059227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3401	3365	0.00
2	A_g	3079	3047	0.00
3	A_g	2121	2099	0.00
4	A_g	1596	1579	0.00
5	A_g	1279	1266	0.00
6	A_g	1012	1002	0.00
7	A_g	590	584	0.00
8	A_g	513	508	0.00
9	A_g	231	228	0.00
10	A_u	923	913	47.11
11	A_u	546	540	88.62
12	A_u	476	471	8.43
13	A_u	113	112	1.35
14	B_g	818	809	0.00
15	B_g	525	520	0.00
16	B_g	326	323	0.00
17	B_u	3401	3366	144.96
18	B_u	3088	3056	10.17
19	B_u	2148	2126	0.32
20	B_u	1256	1242	0.91
21	B_u	1042	1031	13.58
22	B_u	593	586	102.77
23	B_u	489	484	3.25
24	B_u	122	120	0.99

Atom	x (Å)	y (Å)
C1	-0.325	0.599
C2	0.325	-0.599
C3	0.325	1.851
C4	-0.325	-1.851
H5	-1.421	0.606
H6	1.421	-0.606
C7	0.851	2.950
C8	-0.851	-2.950
H9	1.322	3.913
H10	-1.322	-3.913

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3625	1.4116	2.4496	1.0960	2.1218	2.6293	3.5873	3.7010	4.6199
C2	1.3625		2.4496	1.4116	2.1218	1.0960	3.5873	2.6293	4.6199	3.7010
C3	1.4116	2.4496		3.7590	2.1451	2.6904	1.2181	4.9431	2.2898	5.9945
C4	2.4496	1.4116	3.7590		2.6904	2.1451	4.9431	1.2181	5.9945	2.2898
H5	1.0960	2.1218	2.1451	2.6904		3.0903	3.2645	3.6016	4.2964	4.5198
H6	2.1218	1.0960	2.6904	2.1451	3.0903		3.6016	3.2645	4.5198	4.2964
C7	2.6293	3.5873	1.2181	4.9431	3.2645	3.6016		6.1406	1.0717	7.1984
C8	3.5873	2.6293	4.9431	1.2181	3.6016	3.2645	6.1406		7.1984	1.0717
H9	3.7010	4.6199	2.2898	5.9945	4.2964	4.5198	1.0717	7.1984		8.2599
H10	4.6199	3.7010	5.9945	2.2898	4.5198	4.2964	7.1984	1.0717	8.2599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.012	C1	C2	H6	118.924
C1	C3	C7	178.086	C2	C1	C3	124.012
C2	C1	H5	118.924	C2	C4	C8	178.086
C3	C1	H5	117.064	C3	C7	H9	179.454
C4	C2	H6	117.064	C4	C8	H10	179.454

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

using model chemistry: PBEPBE/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	-0.300
2	C	-0.300
3	C	0.099
4	C	0.099
5	H	0.228
6	H	0.228
7	C	-0.267
8	C	-0.267
9	H	0.240
10	H	0.240

	x	y	z
x	7.155	4.219	0.000
y	4.219	21.373	0.000
z	0.000	0.000	3.947

<r²>	219.839
(<r²>)^1/2	14.827

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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