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	hartrees
Energy at 0K	-229.617877
Energy at 298.15K	-229.619094
Nuclear repulsion energy	161.727659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3495	3363	0.00
2	A_g	3167	3047	0.00
3	A_g	2213	2129	0.00
4	A_g	1644	1582	0.00
5	A_g	1358	1306	0.00
6	A_g	1037	998	0.00
7	A_g	732	705	0.00
8	A_g	543	522	0.00
9	A_g	245	236	0.00
10	A_u	986	948	58.78
11	A_u	700	674	100.24
12	A_u	535	515	7.98
13	A_u	122	117	1.65
14	B_g	892	858	0.00
15	B_g	699	673	0.00
16	B_g	361	348	0.00
17	B_u	3496	3363	158.00
18	B_u	3179	3058	8.52
19	B_u	2236	2151	1.39
20	B_u	1344	1293	1.09
21	B_u	1037	998	17.23
22	B_u	732	704	95.86
23	B_u	524	504	16.23
24	B_u	131	126	1.39

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.182	1.457
C4	-1.182	-1.457
H5	-0.947	1.209
H6	0.947	-1.209
C7	2.191	2.124
C8	-2.191	-2.124
H9	3.076	2.712
H10	-3.076	-2.712

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3525	1.4168	2.4392	1.0870	2.1100	2.6265	3.5560	3.6882	4.5758
C2	1.3525		2.4392	1.4168	2.1100	1.0870	3.5560	2.6265	4.5758	3.6882
C3	1.4168	2.4392		3.7529	2.1439	2.6768	1.2097	4.9202	2.2714	5.9590
C4	2.4392	1.4168	3.7529		2.6768	2.1439	4.9202	1.2097	5.9590	2.2714
H5	1.0870	2.1100	2.1439	2.6768		3.0722	3.2694	3.5580	4.2946	4.4612
H6	2.1100	1.0870	2.6768	2.1439	3.0722		3.5580	3.2694	4.4612	4.2946
C7	2.6265	3.5560	1.2097	4.9202	3.2694	3.5580		6.1040	1.0617	7.1504
C8	3.5560	2.6265	4.9202	1.2097	3.5580	3.2694	6.1040		7.1504	1.0617
H9	3.6882	4.5758	2.2714	5.9590	4.2946	4.4612	1.0617	7.1504		8.2008
H10	4.5758	3.6882	5.9590	2.2714	4.4612	4.2946	7.1504	1.0617	8.2008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.459	C1	C2	H6	119.355
C1	C3	C7	180.000	C2	C1	C3	123.459
C2	C1	H5	119.355	C2	C4	C8	180.000
C3	C1	H5	117.186	C3	C7	H9	179.870
C4	C2	H6	117.186	C4	C8	H10	179.870

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.220
2	C	-0.220
3	C	0.078
4	C	0.078
5	H	0.231
6	H	0.231
7	C	-0.344
8	C	-0.344
9	H	0.255
10	H	0.255

	x	y	z
x	12.087	7.411	0.000
y	7.411	11.975	0.000
z	0.000	0.000	2.211

<r²>	217.637
(<r²>)^1/2	14.753

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

using model chemistry: B3LYP/3-21G*

States and conformations

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