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	hartrees
Energy at 0K	-36.147850
Energy at 298.15K	-36.149251
Nuclear repulsion energy	78.808374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3453	3348	0.00
2	A_g	3147	3050	0.00
3	A_g	2150	2085	0.00
4	A_g	1618	1568	0.00
5	A_g	1310	1270	0.00
6	A_g	1018	987	0.00
7	A_g	713	691	0.00
8	A_g	521	505	0.00
9	A_g	237	230	0.00
10	A_u	970	940	65.12
11	A_u	806	782	81.59
12	A_u	612	593	78.24
13	A_u	134	130	1.95
14	B_g	878	851	0.00
15	B_g	752	729	0.00
16	B_g	470	456	0.00
17	B_u	3453	3348	162.54
18	B_u	3155	3058	13.82
19	B_u	2173	2106	1.11
20	B_u	1285	1246	0.89
21	B_u	1024	993	19.09
22	B_u	726	704	137.20
23	B_u	527	511	20.31
24	B_u	131	127	1.22

Atom	x (Å)	y (Å)
C1	0.000	0.681
C2	0.000	-0.681
C3	1.196	1.464
C4	-1.196	-1.464
H5	-0.950	1.218
H6	0.950	-1.218
C7	2.214	2.130
C8	-2.214	-2.130
H9	3.109	2.713
H10	-3.109	-2.713

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3616	1.4296	2.4556	1.0909	2.1227	2.6461	3.5781	3.7143	4.6027
C2	1.3616		2.4556	1.4296	2.1227	1.0909	3.5781	2.6461	4.6027	3.7143
C3	1.4296	2.4556		3.7807	2.1599	2.6927	1.2165	4.9543	2.2846	5.9984
C4	2.4556	1.4296	3.7807		2.6927	2.1599	4.9543	1.2165	5.9984	2.2846
H5	1.0909	2.1227	2.1599	2.6927		3.0883	3.2926	3.5785	4.3253	4.4849
H6	2.1227	1.0909	2.6927	2.1599	3.0883		3.5785	3.2926	4.4849	4.3253
C7	2.6461	3.5781	1.2165	4.9543	3.2926	3.5785		6.1445	1.0681	7.1966
C8	3.5781	2.6461	4.9543	1.2165	3.5785	3.2926	6.1445		7.1966	1.0681
H9	3.7143	4.6027	2.2846	5.9984	4.3253	4.4849	1.0681	7.1966		8.2527
H10	4.6027	3.7143	5.9984	2.2846	4.4849	4.3253	7.1966	1.0681	8.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.208	C1	C2	H6	119.478
C1	C3	C7	180.000	C2	C1	C3	123.208
C2	C1	H5	119.478	C2	C4	C8	180.000
C3	C1	H5	117.313	C3	C7	H9	179.893
C4	C2	H6	117.313	C4	C8	H10	179.893

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

using model chemistry: B3LYP/CEP-121G*

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	-0.361
2	C	-0.361
3	C	0.863
4	C	0.863
5	H	0.214
6	H	0.214
7	C	-1.143
8	C	-1.143
9	H	0.427
10	H	0.427

	x	y	z
x	14.298	7.917	0.000
y	7.917	14.214	0.000
z	0.000	0.000	4.288

<r²>	166.502
(<r²>)^1/2	12.904

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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