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	hartrees
Energy at 0K	-229.462522
Energy at 298.15K	-229.464148
Nuclear repulsion energy	163.065735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3612	3282	0.00
2	A_g	3328	3024	0.00
3	A_g	2367	2151	0.00
4	A_g	1815	1649	0.00
5	A_g	1433	1302	0.00
6	A_g	1089	990	0.00
7	A_g	824	748	0.00
8	A_g	562	511	0.00
9	A_g	276	251	0.00
10	A_u	1086	987	49.05
11	A_u	805	731	94.61
12	A_u	575	523	17.89
13	A_u	133	121	2.16
14	B_g	981	892	0.00
15	B_g	803	730	0.00
16	B_g	390	354	0.00
17	B_u	3611	3281	190.73
18	B_u	3333	3029	8.20
19	B_u	2378	2160	6.67
20	B_u	1396	1268	1.16
21	B_u	1067	969	17.97
22	B_u	824	749	89.53
23	B_u	564	513	29.32
24	B_u	144	130	1.71

Atom	x (Å)	y (Å)
C1	-0.328	0.575
C2	0.328	-0.575
C3	0.328	1.848
C4	-0.328	-1.848
H5	-1.401	0.586
H6	1.401	-0.586
C7	0.845	2.912
C8	-0.845	-2.912
H9	1.307	3.859
H10	-1.307	-3.859

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3231	1.4322	2.4223	1.0736	2.0829	2.6149	3.5244	3.6693	4.5408
C2	1.3231		2.4223	1.4322	2.0829	1.0736	3.5244	2.6149	4.5408	3.6693
C3	1.4322	2.4223		3.7532	2.1406	2.6602	1.1829	4.9018	2.2373	5.9367
C4	2.4223	1.4322	3.7532		2.6602	2.1406	4.9018	1.1829	5.9367	2.2373
H5	1.0736	2.0829	2.1406	2.6602		3.0383	3.2331	3.5421	4.2485	4.4467
H6	2.0829	1.0736	2.6602	2.1406	3.0383		3.5421	3.2331	4.4467	4.2485
C7	2.6149	3.5244	1.1829	4.9018	3.2331	3.5421		6.0636	1.0544	7.1049
C8	3.5244	2.6149	4.9018	1.1829	3.5421	3.2331	6.0636		7.1049	1.0544
H9	3.6693	4.5408	2.2373	5.9367	4.2485	4.4467	1.0544	7.1049		8.1495
H10	4.5408	3.6693	5.9367	2.2373	4.4467	4.2485	7.1049	1.0544	8.1495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.026	C1	C2	H6	120.343
C1	C3	C7	178.645	C2	C1	C3	123.026
C2	C1	H5	120.343	C2	C4	C8	178.645
C3	C1	H5	116.631	C3	C7	H9	179.896
C4	C2	H6	116.631	C4	C8	H10	179.896

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.318
2	C	-0.318
3	C	0.089
4	C	0.089
5	H	0.144
6	H	0.144
7	C	-0.139
8	C	-0.139
9	H	0.225
10	H	0.225

	x	y	z
x	8.095	2.546	0.000
y	2.546	18.695	0.000
z	0.000	0.000	6.396

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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