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	hartrees
Energy at 0K	-230.727945
Energy at 298.15K	-230.729200
Nuclear repulsion energy	161.485485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3523	3360	0.00
2	A_g	3201	3053	0.00
3	A_g	2217	2115	0.00
4	A_g	1684	1606	0.00
5	A_g	1355	1292	0.00
6	A_g	1051	1002	0.00
7	A_g	711	678	0.00
8	A_g	541	516	0.00
9	A_g	254	243	0.00
10	A_u	997	951	57.71
11	A_u	679	647	120.79
12	A_u	558	532	9.56
13	A_u	126	120	1.40
14	B_g	913	870	0.00
15	B_g	676	645	0.00
16	B_g	381	363	0.00
17	B_u	3523	3360	156.76
18	B_u	3209	3060	13.74
19	B_u	2240	2136	0.37
20	B_u	1332	1270	0.66
21	B_u	1068	1019	17.59
22	B_u	711	678	116.53
23	B_u	527	502	16.75
24	B_u	134	128	1.16

Atom	x (Å)	y (Å)
C1	-0.563	0.376
C2	0.563	-0.376
C3	-0.563	1.791
C4	0.563	-1.791
H5	-1.529	-0.120
H6	1.529	0.120
C7	-0.563	3.007
C8	0.563	-3.007
H9	-0.563	4.070
H10	0.563	-4.070

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3533	1.4155	2.4419	1.0862	2.1076	2.6307	3.5646	3.6946	4.5864
C2	1.3533		2.4419	1.4155	2.1076	1.0862	3.5646	2.6307	4.5864	3.6946
C3	1.4155	2.4419		3.7551	2.1416	2.6778	1.2153	4.9280	2.2791	5.9687
C4	2.4419	1.4155	3.7551		2.6778	2.1416	4.9280	1.2153	5.9687	2.2791
H5	1.0862	2.1076	2.1416	2.6778		3.0679	3.2723	3.5651	4.3002	4.4703
H6	2.1076	1.0862	2.6778	2.1416	3.0679		3.5651	3.2723	4.4703	4.3002
C7	2.6307	3.5646	1.2153	4.9280	3.2723	3.5651		6.1175	1.0638	7.1658
C8	3.5646	2.6307	4.9280	1.2153	3.5651	3.2723	6.1175		7.1658	1.0638
H9	3.6946	4.5864	2.2791	5.9687	4.3002	4.4703	1.0638	7.1658		8.2182
H10	4.5864	3.6946	5.9687	2.2791	4.4703	4.3002	7.1658	1.0638	8.2182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.736	C1	C2	H6	119.121
C1	C3	C7	180.000	C2	C1	C3	123.736
C2	C1	H5	119.121	C2	C4	C8	180.000
C3	C1	H5	117.143	C3	C7	H9	180.000
C4	C2	H6	117.143	C4	C8	H10	180.000

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

using model chemistry: B1B95/6-31G

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	-0.090
2	C	-0.090
3	C	0.083
4	C	0.083
5	H	0.199
6	H	0.199
7	C	-0.458
8	C	-0.458
9	H	0.266
10	H	0.266

	x	y	z
x	5.609	-2.896	0.000
y	-2.896	19.498	0.000
z	0.000	0.000	2.714

<r²>	218.057
(<r²>)^1/2	14.767

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

using model chemistry: B1B95/6-31G

States and conformations

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