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	hartrees
Energy at 0K	-36.055336
Energy at 298.15K	-36.056394
Nuclear repulsion energy	77.610750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3480	3370	0.00
2	A_g	3183	3083	0.00
3	A_g	2161	2093	0.00
4	A_g	1635	1583	0.00
5	A_g	1326	1284	0.00
6	A_g	1028	995	0.00
7	A_g	683	662	0.00
8	A_g	514	497	0.00
9	A_g	196	190	0.00
10	A_u	1008	976	89.09
11	A_u	677	655	188.18
12	A_u	561	543	6.02
13	A_u	125	121	1.42
14	B_g	934	905	0.00
15	B_g	676	654	0.00
16	B_g	405	392	0.00
17	B_u	3480	3370	193.24
18	B_u	3188	3087	20.22
19	B_u	2184	2115	0.85
20	B_u	1299	1258	0.73
21	B_u	1038	1005	24.17
22	B_u	686	664	171.68
23	B_u	480	464	9.28
24	B_u	108	104	1.24

Atom	x (Å)	y (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.215	1.473
C4	-1.215	-1.473
H5	-0.952	1.231
H6	0.952	-1.231
C7	2.270	2.150
C8	-2.270	-2.150
H9	3.170	2.729
H10	-3.170	-2.729

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3830	1.4446	2.4819	1.0938	2.1450	2.6984	3.6372	3.7686	4.6636
C2	1.3830		2.4819	1.4446	2.1450	1.0938	3.6372	2.6984	4.6636	3.7686
C3	1.4446	2.4819		3.8185	2.1802	2.7163	1.2538	5.0272	2.3239	6.0733
C4	2.4819	1.4446	3.8185		2.7163	2.1802	5.0272	1.2538	6.0733	2.3239
H5	1.0938	2.1450	2.1802	2.7163		3.1117	3.3502	3.6293	4.3856	4.5390
H6	2.1450	1.0938	2.7163	2.1802	3.1117		3.6293	3.3502	4.5390	4.3856
C7	2.6984	3.6372	1.2538	5.0272	3.3502	3.6293		6.2537	1.0701	7.3078
C8	3.6372	2.6984	5.0272	1.2538	3.6293	3.3502	6.2537		7.3078	1.0701
H9	3.7686	4.6636	2.3239	6.0733	4.3856	4.5390	1.0701	7.3078		8.3660
H10	4.6636	3.7686	6.0733	2.3239	4.5390	4.3856	7.3078	1.0701	8.3660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.729	C1	C2	H6	119.552
C1	C3	C7	180.000	C2	C1	C3	122.729
C2	C1	H5	119.552	C2	C4	C8	180.000
C3	C1	H5	117.719	C3	C7	H9	179.984
C4	C2	H6	117.719	C4	C8	H10	179.984

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

using model chemistry: B3LYP/CEP-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	-0.080
2	C	-0.080
3	C	-0.404
4	C	-0.404
5	H	0.304
6	H	0.304
7	C	-0.241
8	C	-0.241
9	H	0.421
10	H	0.421

	x	y	z
x	14.461	8.610	0.000
y	8.610	14.170	0.000
z	0.000	0.000	3.413

<r²>	171.284
(<r²>)^1/2	13.088

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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