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	hartrees
Energy at 0K	-229.305029
Energy at 298.15K	-229.307026
Nuclear repulsion energy	166.706137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3675	3318	68.68
2	A₁	3376	3048	17.27
3	A₁	2384	2153	6.60
4	A₁	1828	1650	2.64
5	A₁	1386	1251	0.39
6	A₁	939	848	6.36
7	A₁	887	801	42.14
8	A₁	506	457	12.24
9	A₁	122	110	0.30
10	A₂	1157	1045	0.00
11	A₂	896	809	0.00
12	A₂	685	619	0.00
13	A₂	254	229	0.00
14	B₁	922	832	138.79
15	B₁	872	788	31.59
16	B₁	419	379	38.25
17	B₂	3675	3318	71.91
18	B₂	3353	3027	0.78
19	B₂	2392	2159	0.02
20	B₂	1569	1416	2.63
21	B₂	1115	1007	23.90
22	B₂	891	804	64.37
23	B₂	813	734	22.81
24	B₂	294	265	8.34

Atom	y (Å)	z (Å)
C1	0.667	1.089
C2	-0.667	1.089
C3	1.493	-0.075
C4	-1.493	-0.075
H5	1.180	2.032
H6	-1.180	2.032
C7	2.204	-1.037
C8	-2.204	-1.037
H9	2.825	-1.888
H10	-2.825	-1.888

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3340	1.4275	2.4540	1.0737	2.0738	2.6235	3.5726	3.6765	4.5883
C2	1.3340		2.4540	1.4275	2.0738	1.0737	3.5726	2.6235	4.5883	3.6765
C3	1.4275	2.4540		2.9868	2.1305	3.4039	1.1961	3.8207	2.2492	4.6831
C4	2.4540	1.4275	2.9868		3.4039	2.1305	3.8207	1.1961	4.6831	2.2492
H5	1.0737	2.0738	2.1305	3.4039		2.3595	3.2358	4.5686	4.2513	5.6038
H6	2.0738	1.0737	3.4039	2.1305	2.3595		4.5686	3.2358	5.6038	4.2513
C7	2.6235	3.5726	1.1961	3.8207	3.2358	4.5686		4.4086	1.0530	5.1004
C8	3.5726	2.6235	3.8207	1.1961	4.5686	3.2358	4.4086		5.1004	1.0530
H9	3.6765	4.5883	2.2492	4.6831	4.2513	5.6038	1.0530	5.1004		5.6492
H10	4.5883	3.6765	4.6831	2.2492	5.6038	4.2513	5.1004	1.0530	5.6492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.374	C1	C2	H6	118.526
C1	C3	C7	178.910	C2	C1	C3	125.374
C2	C1	H5	118.526	C2	C4	C8	178.910
C3	C1	H5	116.100	C3	C7	H9	179.629
C4	C2	H6	116.100	C4	C8	H10	179.629

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	0.041	-0.115
2	C	0.041	-0.115
3	C	-0.161	0.172
4	C	-0.161	0.172
5	H	0.228	0.117
6	H	0.228	0.117
7	C	-0.468	-0.482
8	C	-0.468	-0.482
9	H	0.360	0.308
10	H	0.360	0.308

<r²>	171.640
(<r²>)^1/2	13.101

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

using model chemistry: HF/6-31G

States and conformations

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