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	hartrees
Energy at 0K	-35.762973
Energy at 298.15K	-35.763855
HF Energy	-35.049287
Nuclear repulsion energy	79.588215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3489	3312	64.94
2	A₁	3227	3064	12.20
3	A₁	2094	1988	6.30
4	A₁	1629	1546	3.00
5	A₁	1220	1158	0.74
6	A₁	902	856	4.83
7	A₁	647	614	35.87
8	A₁	377	358	1.77
9	A₁	80	76	0.13
10	A₂	934	887	0.00
11	A₂	628	596	0.00
12	A₂	536	509	0.00
13	A₂	227	216	0.00
14	B₁	792	752	35.58
15	B₁	619	588	173.03
16	B₁	360	342	10.49
17	B₂	3488	3312	47.31
18	B₂	3197	3035	2.91
19	B₂	2108	2002	1.97
20	B₂	1399	1328	4.31
21	B₂	1038	985	8.26
22	B₂	702	667	32.62
23	B₂	626	594	64.97
24	B₂	173	165	3.65

Atom	y (Å)	z (Å)
C1	0.691	1.149
C2	-0.691	1.149
C3	1.472	-0.069
C4	-1.472	-0.069
H5	1.227	2.104
H6	-1.227	2.104
C7	2.196	-1.105
C8	-2.196	-1.105
H9	2.787	-2.002
H10	-2.787	-2.002

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3827	1.4467	2.4827	1.0957	2.1434	2.7093	3.6623	3.7834	4.6925
C2	1.3827		2.4827	1.4467	2.1434	1.0957	3.6623	2.7093	4.6925	3.7834
C3	1.4467	2.4827		2.9442	2.1874	3.4657	1.2632	3.8112	2.3370	4.6766
C4	2.4827	1.4467	2.9442		3.4657	2.1874	3.8112	1.2632	4.6766	2.3370
H5	1.0957	2.1434	2.1874	3.4657		2.4544	3.3519	4.6919	4.3921	5.7419
H6	2.1434	1.0957	3.4657	2.1874	2.4544		4.6919	3.3519	5.7419	4.3921
C7	2.7093	3.6623	1.2632	3.8112	3.3519	4.6919		4.3915	1.0741	5.0624
C8	3.6623	2.7093	3.8112	1.2632	4.6919	3.3519	4.3915		5.0624	1.0741
H9	3.7834	4.6925	2.3370	4.6766	4.3921	5.7419	1.0741	5.0624		5.5732
H10	4.6925	3.7834	4.6766	2.3370	5.7419	4.3921	5.0624	1.0741	5.5732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.662	C1	C2	H6	119.280
C1	C3	C7	177.710	C2	C1	C3	122.662
C2	C1	H5	119.280	C2	C4	C8	177.710
C3	C1	H5	118.058	C3	C7	H9	178.421
C4	C2	H6	118.058	C4	C8	H10	178.421

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

using model chemistry: MP2/CEP-31G*

States and conformations

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