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	hartrees
Energy at 0K	-228.642317
Energy at 298.15K	-228.642845
HF Energy	-228.102300
Nuclear repulsion energy	164.819704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3481	3312	52.45
2	A₁	3204	3048	10.70
3	A₁	2118	2015	8.65
4	A₁	1611	1533	1.62
5	A₁	1313	1249	0.26
6	A₁	858	817	6.96
7	A₁	641	610	26.06
8	A₁	428	407	4.16
9	A₁	99	94	0.23
10	A₂	954	907	0.00
11	A₂	593	564	0.00
12	A₂	387	368	0.00
13	A₂	126	120	0.00
14	B₁	780	742	20.81
15	B₁	548	522	127.13
16	B₁	203	193	0.90
17	B₂	3481	3312	37.56
18	B₂	3182	3027	0.56
19	B₂	2126	2022	2.70
20	B₂	1468	1397	0.89
21	B₂	1020	970	8.15
22	B₂	734	699	10.71
23	B₂	632	601	55.45
24	B₂	224	213	3.68

Atom	y (Å)	z (Å)
C1	0.679	1.122
C2	-0.679	1.122
C3	1.486	-0.067
C4	-1.486	-0.067
H5	1.203	2.076
H6	-1.203	2.076
C7	2.182	-1.076
C8	-2.182	-1.076
H9	2.783	-1.954
H10	-2.783	-1.954

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3582	1.4367	2.4700	1.0880	2.1098	2.6625	3.6078	3.7273	4.6318
C2	1.3582		2.4700	1.4367	2.1098	1.0880	3.6078	2.6625	4.6318	3.7273
C3	1.4367	2.4700		2.9720	2.1610	3.4379	1.2259	3.8043	2.2906	4.6681
C4	2.4700	1.4367	2.9720		3.4379	2.1610	3.8043	1.2259	4.6681	2.2906
H5	1.0880	2.1098	2.1610	3.4379		2.4056	3.3001	4.6248	4.3289	5.6685
H6	2.1098	1.0880	3.4379	2.1610	2.4056		4.6248	3.3001	5.6685	4.3289
C7	2.6625	3.6078	1.2259	3.8043	3.3001	4.6248		4.3640	1.0647	5.0426
C8	3.6078	2.6625	3.8043	1.2259	4.6248	3.3001	4.3640		5.0426	1.0647
H9	3.7273	4.6318	2.2906	4.6681	4.3289	5.6685	1.0647	5.0426		5.5670
H10	4.6318	3.7273	4.6681	2.2906	5.6685	4.3289	5.0426	1.0647	5.5670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.168	C1	C2	H6	118.774
C1	C3	C7	179.572	C2	C1	C3	124.168
C2	C1	H5	118.774	C2	C4	C8	179.572
C3	C1	H5	117.059	C3	C7	H9	179.801
C4	C2	H6	117.059	C4	C8	H10	179.801

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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