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	hartrees
Energy at 0K	-229.322397
Energy at 298.15K	-229.324090
Nuclear repulsion energy	161.676428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3681	3315	0.00
2	A_g	3388	3051	0.00
3	A_g	2356	2122	0.00
4	A_g	1816	1635	0.00
5	A_g	1446	1302	0.00
6	A_g	1099	989	0.00
7	A_g	846	761	0.00
8	A_g	571	514	0.00
9	A_g	277	249	0.00
10	A_u	1117	1006	68.10
11	A_u	835	752	139.79
12	A_u	590	531	26.43
13	A_u	139	125	3.03
14	B_g	1028	926	0.00
15	B_g	833	750	0.00
16	B_g	408	368	0.00
17	B_u	3681	3314	177.94
18	B_u	3395	3057	22.30
19	B_u	2367	2131	4.40
20	B_u	1425	1283	1.22
21	B_u	1085	977	30.39
22	B_u	847	762	129.59
23	B_u	574	517	40.35
24	B_u	145	131	2.54

Atom	x (Å)	y (Å)
C1	0.000	0.670
C2	0.000	-0.670
C3	1.199	1.461
C4	-1.199	-1.461
H5	-0.931	1.205
H6	0.931	-1.205
C7	2.202	2.124
C8	-2.202	-2.124
H9	3.078	2.708
H10	-3.078	-2.708

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3402	1.4363	2.4454	1.0735	2.0934	2.6382	3.5570	3.6914	4.5700
C2	1.3402		2.4454	1.4363	2.0934	1.0735	3.5570	2.6382	4.5700	3.6914
C3	1.4363	2.4454		3.7802	2.1446	2.6800	1.2019	4.9411	2.2551	5.9727
C4	2.4454	1.4363	3.7802		2.6800	2.1446	4.9411	1.2019	5.9727	2.2551
H5	1.0735	2.0934	2.1446	2.6800		3.0452	3.2642	3.5631	4.2810	4.4636
H6	2.0934	1.0735	2.6800	2.1446	3.0452		3.5631	3.2642	4.4636	4.2810
C7	2.6382	3.5570	1.2019	4.9411	3.2642	3.5631		6.1179	1.0532	7.1567
C8	3.5570	2.6382	4.9411	1.2019	3.5631	3.2642	6.1179		7.1567	1.0532
H9	3.6914	4.5700	2.2551	5.9727	4.2810	4.4636	1.0532	7.1567		8.1992
H10	4.5700	3.6914	5.9727	2.2551	4.4636	4.2810	7.1567	1.0532	8.1992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.436	C1	C2	H6	119.893
C1	C3	C7	180.000	C2	C1	C3	123.436
C2	C1	H5	119.893	C2	C4	C8	180.000
C3	C1	H5	116.672	C3	C7	H9	179.731
C4	C2	H6	116.672	C4	C8	H10	179.731

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

using model chemistry: HF/SDD

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	-0.203
2	C	-0.203
3	C	0.098
4	C	0.098
5	H	0.230
6	H	0.230
7	C	-0.389
8	C	-0.389
9	H	0.265
10	H	0.265

	x	y	z
x	11.757	6.545	0.000
y	6.545	12.542	0.000
z	0.000	0.000	3.514

<r²>	219.353
(<r²>)^1/2	14.811

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

using model chemistry: HF/SDD

States and conformations

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