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	hartrees
Energy at 0K	-35.457070
Energy at 298.15K	-35.457652
HF Energy	-34.961979
Nuclear repulsion energy	76.477010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3453	3336	0.00
2	A_g	3175	3068	0.00
3	A_g	2040	1971	0.00
4	A_g	1601	1547	0.00
5	A_g	1336	1291	0.00
6	A_g	1010	976	0.00
7	A_g	667	645	0.00
8	A_g	495	479	0.00
9	A_g	173	167	0.00
10	A_u	997	963	76.39
11	A_u	614	594	172.90
12	A_u	424	410	4.77
13	A_u	109	106	0.82
14	B_g	883	853	0.00
15	B_g	606	586	0.00
16	B_g	286	276	0.00
17	B_u	3453	3336	79.18
18	B_u	3173	3067	27.93
19	B_u	2053	1984	4.20
20	B_u	1309	1265	0.87
21	B_u	998	964	18.37
22	B_u	670	647	155.07
23	B_u	440	425	7.56
24	B_u	97	94	1.17

Atom	x (Å)	y (Å)
C1	0.000	0.700
C2	0.000	-0.700
C3	1.243	1.483
C4	-1.243	-1.483
H5	-0.958	1.244
H6	0.958	-1.244
C7	2.326	2.166
C8	-2.326	-2.166
H9	3.236	2.739
H10	-3.236	-2.739

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3991	1.4688	2.5112	1.1016	2.1665	2.7492	3.6902	3.8251	4.7219
C2	1.3991		2.5112	1.4688	2.1665	1.1016	3.6902	2.7492	4.7219	3.8251
C3	1.4688	2.5112		3.8691	2.2132	2.7414	1.2804	5.1032	2.3563	6.1548
C4	2.5112	1.4688	3.8691		2.7414	2.2132	5.1032	1.2804	6.1548	2.3563
H5	1.1016	2.1665	2.2132	2.7414		3.1396	3.4103	3.6735	4.4523	4.5886
H6	2.1665	1.1016	2.7414	2.2132	3.1396		3.6735	3.4103	4.5886	4.4523
C7	2.7492	3.6902	1.2804	5.1032	3.4103	3.6735		6.3556	1.0759	7.4154
C8	3.6902	2.7492	5.1032	1.2804	3.6735	3.4103	6.3556		7.4154	1.0759
H9	3.8251	4.7219	2.3563	6.1548	4.4523	4.5886	1.0759	7.4154		8.4793
H10	4.7219	3.8251	6.1548	2.3563	4.5886	4.4523	7.4154	1.0759	8.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.227	C1	C2	H6	119.608
C1	C3	C7	180.000	C2	C1	C3	122.227
C2	C1	H5	119.608	C2	C4	C8	180.000
C3	C1	H5	118.165	C3	C7	H9	179.996
C4	C2	H6	118.165	C4	C8	H10	179.996

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

using model chemistry: MP2/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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All results from a given calculation for C6H4 ((E)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP2/CEP-31G

States and conformations

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