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	hartrees
Energy at 0K	-229.834197
Energy at 298.15K	-229.835196
HF Energy	-229.308024
Nuclear repulsion energy	162.368153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3343	42.98
2	A₁	3190	3073	28.63
3	A₁	2064	1988	4.80
4	A₁	1587	1529	3.66
5	A₁	1266	1219	0.57
6	A₁	856	824	6.47
7	A₁	670	645	34.40
8	A₁	414	398	4.77
9	A₁	94	91	0.29
10	A₂	929	895	0.00
11	A₂	616	593	0.00
12	A₂	555	535	0.00
13	A₂	211	203	0.00
14	B₁	789	760	34.20
15	B₁	618	595	136.21
16	B₁	322	310	18.88
17	B₂	3471	3343	31.63
18	B₂	3164	3047	0.02
19	B₂	2072	1995	0.59
20	B₂	1422	1370	1.58
21	B₂	1015	977	7.46
22	B₂	725	699	21.27
23	B₂	664	639	61.93
24	B₂	227	219	5.81

Atom	y (Å)	z (Å)
C1	0.691	1.130
C2	-0.691	1.130
C3	1.512	-0.067
C4	-1.512	-0.067
H5	1.210	2.095
H6	-1.210	2.095
C7	2.235	-1.085
C8	-2.235	-1.085
H9	2.851	-1.962
H10	-2.851	-1.962

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3818	1.4511	2.5071	1.0959	2.1317	2.7002	3.6699	3.7718	4.7017
C2	1.3818		2.5071	1.4511	2.1317	1.0959	3.6699	2.7002	4.7017	3.7718
C3	1.4511	2.5071		3.0249	2.1825	3.4760	1.2491	3.8836	2.3207	4.7577
C4	2.5071	1.4511	3.0249		3.4760	2.1825	3.8836	1.2491	4.7577	2.3207
H5	1.0959	2.1317	2.1825	3.4760		2.4196	3.3414	4.6884	4.3765	5.7404
H6	2.1317	1.0959	3.4760	2.1825	2.4196		4.6884	3.3414	5.7404	4.3765
C7	2.7002	3.6699	1.2491	3.8836	3.3414	4.6884		4.4703	1.0716	5.1615
C8	3.6699	2.7002	3.8836	1.2491	4.6884	3.3414	4.4703		5.1615	1.0716
H9	3.7718	4.7017	2.3207	4.7577	4.3765	5.7404	1.0716	5.1615		5.7027
H10	4.7017	3.7718	4.7577	2.3207	5.7404	4.3765	5.1615	1.0716	5.7027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.482	C1	C2	H6	118.261
C1	C3	C7	179.131	C2	C1	C3	124.482
C2	C1	H5	118.261	C2	C4	C8	179.131
C3	C1	H5	117.257	C3	C7	H9	179.748
C4	C2	H6	117.257	C4	C8	H10	179.748

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

using model chemistry: MP2/LANL2DZ

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 ((Z)-Hexa-1,5-diyne-3-ene)

using model chemistry: MP2/LANL2DZ

States and conformations

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