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	hartrees
Energy at 0K	-230.205006
Energy at 298.15K	-230.205410
HF Energy	-229.420913
Nuclear repulsion energy	165.678966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3313	64.02
2	A₁	3214	3055	9.90
3	A₁	2111	2006	7.12
4	A₁	1626	1545	2.15
5	A₁	1251	1188	0.36
6	A₁	900	855	5.09
7	A₁	590	561	24.96
8	A₁	422	401	2.91
9	A₁	99	95	0.17
10	A₂	895	851	0.00
11	A₂	564	536	0.00
12	A₂	305	290	0.00
13	A₂	138	131	0.00
14	B₁	753	715	18.42
15	B₁	498	474	121.57
16	B₁	257	244	0.22
17	B₂	3486	3313	47.65
18	B₂	3197	3038	2.07
19	B₂	2126	2021	3.99
20	B₂	1424	1353	1.37
21	B₂	1040	989	8.17
22	B₂	726	690	10.77
23	B₂	574	545	56.85
24	B₂	225	214	3.29

Atom	y (Å)	z (Å)
C1	0.679	1.126
C2	-0.679	1.126
C3	1.458	-0.064
C4	-1.458	-0.064
H5	1.204	2.066
H6	-1.204	2.066
C7	2.142	-1.077
C8	-2.142	-1.077
H9	2.716	-1.972
H10	-2.716	-1.972

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3582	1.4216	2.4457	1.0769	2.1051	2.6442	3.5790	3.7073	4.5959
C2	1.3582		2.4457	1.4216	2.1051	1.0769	3.5790	2.6442	4.5959	3.7073
C3	1.4216	2.4457		2.9160	2.1444	3.4091	1.2227	3.7396	2.2858	4.5896
C4	2.4457	1.4216	2.9160		3.4091	2.1444	3.7396	1.2227	4.5896	2.2858
H5	1.0769	2.1051	2.1444	3.4091		2.4088	3.2798	4.5907	4.3114	5.6279
H6	2.1051	1.0769	3.4091	2.1444	2.4088		4.5907	3.2798	5.6279	4.3114
C7	2.6442	3.5790	1.2227	3.7396	3.2798	4.5907		4.2832	1.0632	4.9393
C8	3.5790	2.6442	3.7396	1.2227	4.5907	3.2798	4.2832		4.9393	1.0632
H9	3.7073	4.5959	2.2858	4.5896	4.3114	5.6279	1.0632	4.9393		5.4320
H10	4.5959	3.7073	4.5896	2.2858	5.6279	4.3114	4.9393	1.0632	5.4320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.223	C1	C2	H6	119.194
C1	C3	C7	179.230	C2	C1	C3	123.223
C2	C1	H5	119.194	C2	C4	C8	179.230
C3	C1	H5	117.583	C3	C7	H9	178.707
C4	C2	H6	117.583	C4	C8	H10	178.707

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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