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	hartrees
Energy at 0K	-229.428271
Energy at 298.15K	-229.430015
Nuclear repulsion energy	167.066086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3634	3287	54.41
2	A₁	3362	3041	15.25
3	A₁	2379	2152	4.21
4	A₁	1817	1643	2.84
5	A₁	1346	1217	0.17
6	A₁	925	836	8.20
7	A₁	791	716	26.65
8	A₁	492	445	10.26
9	A₁	118	107	0.22
10	A₂	1100	995	0.00
11	A₂	776	701	0.00
12	A₂	645	584	0.00
13	A₂	246	222	0.00
14	B₁	862	779	32.59
15	B₁	780	705	85.65
16	B₁	386	349	31.04
17	B₂	3634	3287	57.85
18	B₂	3342	3022	0.17
19	B₂	2388	2160	0.08
20	B₂	1537	1390	3.91
21	B₂	1091	987	16.45
22	B₂	793	717	21.32
23	B₂	784	709	41.65
24	B₂	280	253	7.70

Atom	y (Å)	z (Å)
C1	0.664	1.087
C2	-0.664	1.087
C3	1.490	-0.083
C4	-1.490	-0.083
H5	1.180	2.030
H6	-1.180	2.030
C7	2.205	-1.029
C8	-2.205	-1.029
H9	2.833	-1.877
H10	-2.833	-1.877

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3271	1.4329	2.4513	1.0751	2.0710	2.6178	3.5647	3.6731	4.5838
C2	1.3271		2.4513	1.4329	2.0710	1.0751	3.5647	2.6178	4.5838	3.6731
C3	1.4329	2.4513		2.9807	2.1356	3.4055	1.1853	3.8147	2.2405	4.6806
C4	2.4513	1.4329	2.9807		3.4055	2.1356	3.8147	1.1853	4.6806	2.2405
H5	1.0751	2.0710	2.1356	3.4055		2.3608	3.2255	4.5626	4.2418	5.6009
H6	2.0710	1.0751	3.4055	2.1356	2.3608		4.5626	3.2255	5.6009	4.2418
C7	2.6178	3.5647	1.1853	3.8147	3.2255	4.5626		4.4108	1.0553	5.1093
C8	3.5647	2.6178	3.8147	1.1853	4.5626	3.2255	4.4108		5.1093	1.0553
H9	3.6731	4.5838	2.2405	4.6806	4.2418	5.6009	1.0553	5.1093		5.6660
H10	4.5838	3.6731	4.6806	2.2405	5.6009	4.2418	5.1093	1.0553	5.6660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.239	C1	C2	H6	118.735
C1	C3	C7	178.133	C2	C1	C3	125.239
C2	C1	H5	118.735	C2	C4	C8	178.133
C3	C1	H5	116.026	C3	C7	H9	179.386
C4	C2	H6	116.026	C4	C8	H10	179.386

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

using model chemistry: HF/6-311G*

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	ESP
1	C	-0.291	-0.104	-0.172
2	C	-0.291	-0.104	-0.172
3	C	0.005	0.176	0.181
4	C	0.005	0.176	0.181
5	H	0.249	0.114	0.168
6	H	0.249	0.114	0.168
7	C	-0.250	-0.513	-0.530
8	C	-0.250	-0.513	-0.530
9	H	0.287	0.328	0.353
10	H	0.287	0.328	0.353

<r²>	171.374
(<r²>)^1/2	13.091

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

using model chemistry: HF/6-311G*

States and conformations

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