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	hartrees
Energy at 0K	-230.234662
Energy at 298.15K	-230.235455
HF Energy	-229.430742
Nuclear repulsion energy	165.705356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3328	70.38
2	A₁	3218	3058	9.26
3	A₁	2111	2006	6.37
4	A₁	1622	1541	2.78
5	A₁	1235	1174	0.17
6	A₁	899	854	5.35
7	A₁	665	632	20.95
8	A₁	424	403	4.61
9	A₁	99	94	0.17
10	A₂	907	861	0.00
11	A₂	615	585	0.00
12	A₂	349	332	0.00
13	A₂	190	180	0.00
14	B₁	751	714	12.87
15	B₁	594	564	99.96
16	B₁	299	284	8.81
17	B₂	3502	3328	53.01
18	B₂	3200	3040	2.54
19	B₂	2127	2021	3.59
20	B₂	1413	1343	2.51
21	B₂	1036	984	7.23
22	B₂	723	687	16.99
23	B₂	651	619	40.95
24	B₂	226	215	4.29

Atom	y (Å)	z (Å)
C1	0.679	1.116
C2	-0.679	1.116
C3	1.469	-0.067
C4	-1.469	-0.067
H5	1.202	2.069
H6	-1.202	2.069
C7	2.169	-1.069
C8	-2.169	-1.069
H9	2.769	-1.948
H10	-2.769	-1.948

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3577	1.4229	2.4522	1.0871	2.1082	2.6447	3.5896	3.7094	4.6130
C2	1.3577		2.4522	1.4229	2.1082	1.0871	3.5896	2.6447	4.6130	3.7094
C3	1.4229	2.4522		2.9376	2.1534	3.4200	1.2219	3.7733	2.2866	4.6366
C4	2.4522	1.4229	2.9376		3.4200	2.1534	3.7733	1.2219	4.6366	2.2866
H5	1.0871	2.1082	2.1534	3.4200		2.4031	3.2838	4.6054	4.3125	5.6487
H6	2.1082	1.0871	3.4200	2.1534	2.4031		4.6054	3.2838	5.6487	4.3125
C7	2.6447	3.5896	1.2219	3.7733	3.2838	4.6054		4.3386	1.0647	5.0163
C8	3.5896	2.6447	3.7733	1.2219	4.6054	3.2838	4.3386		5.0163	1.0647
H9	3.7094	4.6130	2.2866	4.6366	4.3125	5.6487	1.0647	5.0163		5.5386
H10	4.6130	3.7094	4.6366	2.2866	5.6487	4.3125	5.0163	1.0647	5.5386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.721	C1	C2	H6	118.739
C1	C3	C7	178.743	C2	C1	C3	123.721
C2	C1	H5	118.739	C2	C4	C8	178.743
C3	C1	H5	117.540	C3	C7	H9	179.322
C4	C2	H6	117.540	C4	C8	H10	179.322

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)