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	hartrees
Energy at 0K	-230.145407
Energy at 298.15K	-230.146215
HF Energy	-229.379927
Nuclear repulsion energy	165.757601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3531	3314	59.23
2	A₁	3251	3051	10.69
3	A₁	2275	2135	5.59
4	A₁	1712	1607	2.41
5	A₁	1283	1204	0.16
6	A₁	910	854	6.43
7	A₁	608	570	25.93
8	A₁	441	414	3.20
9	A₁	107	101	0.09
10	A₂	936	878	0.00
11	A₂	594	558	0.00
12	A₂	396	372	0.00
13	A₂	205	192	0.00
14	B₁	779	732	17.24
15	B₁	536	503	125.95
16	B₁	309	290	0.22
17	B₂	3531	3314	47.26
18	B₂	3234	3035	1.26
19	B₂	2282	2141	1.52
20	B₂	1459	1369	2.53
21	B₂	1059	994	9.95
22	B₂	738	693	8.40
23	B₂	593	557	62.75
24	B₂	247	232	2.38

Atom	y (Å)	z (Å)
C1	0.674	1.105
C2	-0.674	1.105
C3	1.481	-0.077
C4	-1.481	-0.077
H5	1.198	2.057
H6	-1.198	2.057
C7	2.199	-1.050
C8	-2.199	-1.050
H9	2.811	-1.924
H10	-2.811	-1.924

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3480	1.4318	2.4584	1.0867	2.1003	2.6401	3.5915	3.7066	4.6170
C2	1.3480		2.4584	1.4318	2.1003	1.0867	3.5915	2.6401	4.6170	3.7066
C3	1.4318	2.4584		2.9626	2.1530	3.4257	1.2087	3.8068	2.2751	4.6723
C4	2.4584	1.4318	2.9626		3.4257	2.1530	3.8068	1.2087	4.6723	2.2751
H5	1.0867	2.1003	2.1530	3.4257		2.3966	3.2640	4.6038	4.2947	5.6495
H6	2.1003	1.0867	3.4257	2.1530	2.3966		4.6038	3.2640	5.6495	4.2947
C7	2.6401	3.5915	1.2087	3.8068	3.2640	4.6038		4.3984	1.0665	5.0857
C8	3.5915	2.6401	3.8068	1.2087	4.6038	3.2640	4.3984		5.0857	1.0665
H9	3.7066	4.6170	2.2751	4.6723	4.2947	5.6495	1.0665	5.0857		5.6218
H10	4.6170	3.7066	4.6723	2.2751	5.6495	4.2947	5.0857	1.0665	5.6218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.321	C1	C2	H6	118.849
C1	C3	C7	177.884	C2	C1	C3	124.321
C2	C1	H5	118.849	C2	C4	C8	177.884
C3	C1	H5	116.830	C3	C7	H9	178.559
C4	C2	H6	116.830	C4	C8	H10	178.559

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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