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	hartrees
Energy at 0K	-230.625400
Energy at 298.15K	-230.626238
HF Energy	-230.371136
Nuclear repulsion energy	161.327325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3514	3335	0.00
2	A_g	3205	3042	0.00
3	A_g	2178	2068	0.00
4	A_g	1666	1582	0.00
5	A_g	1345	1277	0.00
6	A_g	1045	992	0.00
7	A_g	615	584	0.00
8	A_g	530	503	0.00
9	A_g	244	231	0.00
10	A_u	986	936	39.50
11	A_u	567	539	76.07
12	A_u	487	462	22.27
13	A_u	121	115	0.70
14	B_g	859	815	0.00
15	B_g	541	514	0.00
16	B_g	350	333	0.00
17	B_u	3514	3335	149.35
18	B_u	3212	3049	12.11
19	B_u	2198	2086	2.65
20	B_u	1319	1252	0.74
21	B_u	1053	1000	15.92
22	B_u	615	584	97.38
23	B_u	508	482	3.99
24	B_u	129	122	0.75

Atom	x (Å)	y (Å)
C1	-0.566	0.371
C2	0.566	-0.371
C3	-0.566	1.791
C4	0.566	-1.791
H5	-1.530	-0.131
H6	1.530	0.131
C7	-0.566	3.007
C8	0.566	-3.007
H9	-0.568	4.072
H10	0.568	-4.072

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3533	1.4203	2.4405	1.0870	2.1100	2.6361	3.5625	3.7012	4.5854
C2	1.3533		2.4405	1.4203	2.1100	1.0870	3.5625	2.6361	4.5854	3.7012
C3	1.4203	2.4405		3.7570	2.1502	2.6743	1.2158	4.9299	2.2809	5.9720
C4	2.4405	1.4203	3.7570		2.6743	2.1502	4.9299	1.2158	5.9720	2.2809
H5	1.0870	2.1100	2.1502	2.6743		3.0718	3.2824	3.5592	4.3115	4.4652
H6	2.1100	1.0870	2.6743	2.1502	3.0718		3.5592	3.2824	4.4652	4.3115
C7	2.6361	3.5625	1.2158	4.9299	3.2824	3.5592		6.1195	1.0652	7.1693
C8	3.5625	2.6361	4.9299	1.2158	3.5592	3.2824	6.1195		7.1693	1.0652
H9	3.7012	4.5854	2.2809	5.9720	4.3115	4.4652	1.0652	7.1693		8.2231
H10	4.5854	3.7012	5.9720	2.2809	4.4652	4.3115	7.1693	1.0652	8.2231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.243	C1	C2	H6	119.284
C1	C3	C7	180.000	C2	C1	C3	123.243
C2	C1	H5	119.284	C2	C4	C8	180.000
C3	C1	H5	117.473	C3	C7	H9	179.903
C4	C2	H6	117.473	C4	C8	H10	179.903

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

using model chemistry: B2PLYP/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
1	C	-0.217
2	C	-0.217
3	C	0.261
4	C	0.261
5	H	0.201
6	H	0.201
7	C	-0.489
8	C	-0.489
9	H	0.244
10	H	0.244

	x	y	z
x	5.765	-2.696	0.000
y	-2.696	18.726	0.000
z	0.000	0.000	3.038

<r²>	218.279
(<r²>)^1/2	14.774

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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