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	hartrees
Energy at 0K	-230.250789
Energy at 298.15K
HF Energy	-229.453058
Nuclear repulsion energy	166.211527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3328	71.02
2	A₁	3229	3061	8.32
3	A₁	2126	2015	3.65
4	A₁	1626	1542	3.14
5	A₁	1248	1183	0.14
6	A₁	900	853	4.95
7	A₁	627	594	24.94
8	A₁	412	391	3.52
9	A₁	93	89	0.20
10	A₂	810	767	0.00
11	A₂	500	474	0.00
12	A₂	107	102	0.00
13	A₂	520i	493i	0.00
14	B₁	725	687	11.76
15	B₁	488	462	126.26
16	B₁	173i	164i	1.22
17	B₂	3510	3328	53.22
18	B₂	3211	3043	2.69
19	B₂	2142	2030	1.56
20	B₂	1423	1348	2.90
21	B₂	1038	984	7.15
22	B₂	714	677	17.00
23	B₂	609	577	51.09
24	B₂	196	185	3.90

Atom	y (Å)	z (Å)
C1	0.676	1.109
C2	-0.676	1.109
C3	1.465	-0.069
C4	-1.465	-0.069
H5	1.197	2.060
H6	-1.197	2.060
C7	2.172	-1.061
C8	-2.172	-1.061
H9	2.773	-1.937
H10	-2.773	-1.937

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3516	1.4184	2.4437	1.0840	2.1001	2.6357	3.5801	3.6979	4.6010
C2	1.3516		2.4437	1.4184	2.1001	1.0840	3.5801	2.6357	4.6010	3.6979
C3	1.4184	2.4437		2.9297	2.1461	3.4085	1.2176	3.7692	2.2797	4.6306
C4	2.4437	1.4184	2.9297		3.4085	2.1461	3.7692	1.2176	4.6306	2.2797
H5	1.0840	2.1001	2.1461	3.4085		2.3936	3.2694	4.5919	4.2961	5.6328
H6	2.1001	1.0840	3.4085	2.1461	2.3936		4.5919	3.2694	5.6328	4.2961
C7	2.6357	3.5801	1.2176	3.7692	3.2694	4.5919		4.3432	1.0622	5.0211
C8	3.5801	2.6357	3.7692	1.2176	4.5919	3.2694	4.3432		5.0211	1.0622
H9	3.6979	4.6010	2.2797	4.6306	4.2961	5.6328	1.0622	5.0211		5.5450
H10	4.6010	3.6979	4.6306	2.2797	5.6328	4.2961	5.0211	1.0622	5.5450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.798	C1	C2	H6	118.725
C1	C3	C7	178.314	C2	C1	C3	123.798
C2	C1	H5	118.725	C2	C4	C8	178.314
C3	C1	H5	117.476	C3	C7	H9	178.967
C4	C2	H6	117.476	C4	C8	H10	178.967

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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