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	hartrees
Energy at 0K	-230.381426
Energy at 298.15K	-230.382512
HF Energy	-229.465838
Nuclear repulsion energy	166.415732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3323	74.05
2	A₁	3224	3068	4.79
3	A₁	2110	2007	3.10
4	A₁	1618	1539	2.57
5	A₁	1233	1173	0.18
6	A₁	904	860	4.29
7	A₁	655	624	21.79
8	A₁	424	403	5.30
9	A₁	99	95	0.16
10	A₂	946	901	0.00
11	A₂	625	594	0.00
12	A₂	546	519	0.00
13	A₂	215	204	0.00
14	B₁	767	730	18.93
15	B₁	623	593	90.84
16	B₁	343	326	19.70
17	B₂	3492	3323	54.96
18	B₂	3206	3050	3.70
19	B₂	2127	2024	0.91
20	B₂	1415	1346	2.54
21	B₂	1037	987	7.10
22	B₂	724	689	11.82
23	B₂	650	619	49.83
24	B₂	233	222	5.26

Atom	y (Å)	z (Å)
C1	0.678	1.125
C2	-0.678	1.125
C3	1.448	-0.064
C4	-1.448	-0.064
H5	1.204	2.062
H6	-1.204	2.062
C7	2.122	-1.076
C8	-2.122	-1.076
H9	2.695	-1.970
H10	-2.695	-1.970

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3551	1.4169	2.4356	1.0746	2.1018	2.6331	3.5616	3.6945	4.5776
C2	1.3551		2.4356	1.4169	2.1018	1.0746	3.5616	2.6331	4.5776	3.6945
C3	1.4169	2.4356		2.8964	2.1398	3.3990	1.2163	3.7113	2.2777	4.5609
C4	2.4356	1.4169	2.8964		3.3990	2.1398	3.7113	1.2163	4.5609	2.2777
H5	1.0746	2.1018	2.1398	3.3990		2.4078	3.2699	4.5730	4.2987	5.6088
H6	2.1018	1.0746	3.3990	2.1398	2.4078		4.5730	3.2699	5.6088	4.2987
C7	2.6331	3.5616	1.2163	3.7113	3.2699	4.5730		4.2447	1.0614	4.8999
C8	3.5616	2.6331	3.7113	1.2163	4.5730	3.2699	4.2447		4.8999	1.0614
H9	3.6945	4.5776	2.2777	4.5609	4.2987	5.6088	1.0614	4.8999		5.3908
H10	4.5776	3.6945	4.5609	2.2777	5.6088	4.2987	4.8999	1.0614	5.3908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.951	C1	C2	H6	119.329
C1	C3	C7	179.293	C2	C1	C3	122.951
C2	C1	H5	119.329	C2	C4	C8	179.293
C3	C1	H5	117.719	C3	C7	H9	179.020
C4	C2	H6	117.719	C4	C8	H10	179.020

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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