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	hartrees
Energy at 0K	-230.588771
Energy at 298.15K	-230.589818
HF Energy	-230.588771
Nuclear repulsion energy	161.776871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3514	3339	0.00
2	A_g	3204	3044	0.00
3	A_g	2228	2118	0.00
4	A_g	1687	1603	0.00
5	A_g	1333	1267	0.00
6	A_g	1048	996	0.00
7	A_g	651	619	0.00
8	A_g	537	510	0.00
9	A_g	248	236	0.00
10	A_u	982	933	44.82
11	A_u	610	579	104.02
12	A_u	545	518	0.03
13	A_u	124	118	1.09
14	B_g	870	826	0.00
15	B_g	605	575	0.00
16	B_g	377	358	0.00
17	B_u	3514	3339	167.37
18	B_u	3210	3050	8.80
19	B_u	2251	2139	0.20
20	B_u	1302	1238	0.69
21	B_u	1069	1016	15.62
22	B_u	652	619	99.84
23	B_u	522	496	8.87
24	B_u	130	124	0.92

Atom	x (Å)	y (Å)
C1	-0.564	0.372
C2	0.564	-0.372
C3	-0.564	1.787
C4	0.564	-1.787
H5	-1.531	-0.128
H6	1.531	0.128
C7	-0.564	2.997
C8	0.564	-2.997
H9	-0.565	4.065
H10	0.565	-4.065

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3504	1.4149	2.4349	1.0885	2.1089	2.6256	3.5525	3.6929	4.5775
C2	1.3504		2.4349	1.4149	2.1089	1.0885	3.5525	2.6256	4.5775	3.6929
C3	1.4149	2.4349		3.7468	2.1446	2.6721	1.2107	4.9149	2.2780	5.9590
C4	2.4349	1.4149	3.7468		2.6721	2.1446	4.9149	1.2107	5.9590	2.2780
H5	1.0885	2.1089	2.1446	2.6721		3.0726	3.2711	3.5529	4.3019	4.4602
H6	2.1089	1.0885	2.6721	2.1446	3.0726		3.5529	3.2711	4.4602	4.3019
C7	2.6256	3.5525	1.2107	4.9149	3.2711	3.5529		6.0996	1.0672	7.1514
C8	3.5525	2.6256	4.9149	1.2107	3.5529	3.2711	6.0996		7.1514	1.0672
H9	3.6929	4.5775	2.2780	5.9590	4.3019	4.4602	1.0672	7.1514		8.2072
H10	4.5775	3.6929	5.9590	2.2780	4.4602	4.3019	7.1514	1.0672	8.2072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.393	C1	C2	H6	119.309
C1	C3	C7	180.000	C2	C1	C3	123.393
C2	C1	H5	119.309	C2	C4	C8	180.000
C3	C1	H5	117.298	C3	C7	H9	179.918
C4	C2	H6	117.298	C4	C8	H10	179.918

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

using model chemistry: PBE1PBE/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	-0.250
2	C	-0.250
3	C	0.319
4	C	0.319
5	H	0.212
6	H	0.212
7	C	-0.525
8	C	-0.525
9	H	0.244
10	H	0.244

	x	y	z
x	5.862	-2.918	0.000
y	-2.918	19.721	0.000
z	0.000	0.000	3.089

<r²>	216.933
(<r²>)^1/2	14.729

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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