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	hartrees
Energy at 0K	-229.503530
Energy at 298.15K	-229.504786
Nuclear repulsion energy	162.064604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3506	3354	0.00
2	A_g	3193	3055	0.00
3	A_g	2225	2129	0.00
4	A_g	1660	1588	0.00
5	A_g	1355	1296	0.00
6	A_g	1038	993	0.00
7	A_g	740	708	0.00
8	A_g	546	522	0.00
9	A_g	245	235	0.00
10	A_u	991	948	66.77
11	A_u	712	681	101.37
12	A_u	539	516	10.35
13	A_u	121	116	2.04
14	B_g	900	861	0.00
15	B_g	710	680	0.00
16	B_g	364	348	0.00
17	B_u	3506	3354	159.09
18	B_u	3203	3065	7.40
19	B_u	2247	2150	1.15
20	B_u	1335	1277	1.29
21	B_u	1044	999	16.77
22	B_u	740	708	97.54
23	B_u	524	502	18.65
24	B_u	130	124	1.62

Atom	x (Å)	y (Å)
C1	-0.564	0.369
C2	0.564	-0.369
C3	-0.564	1.783
C4	0.564	-1.783
H5	-1.529	-0.129
H6	1.529	0.129
C7	-0.564	2.991
C8	0.564	-2.991
H9	-0.564	4.053
H10	0.564	-4.053

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3485	1.4140	2.4300	1.0856	2.1067	2.6225	3.5449	3.6839	4.5636
C2	1.3485		2.4300	1.4140	2.1067	1.0856	3.5449	2.6225	4.5636	3.6839
C3	1.4140	2.4300		3.7404	2.1418	2.6674	1.2085	4.9061	2.2699	5.9440
C4	2.4300	1.4140	3.7404		2.6674	2.1418	4.9061	1.2085	5.9440	2.2699
H5	1.0856	2.1067	2.1418	2.6674		3.0684	3.2665	3.5457	4.2920	4.4468
H6	2.1067	1.0856	2.6674	2.1418	3.0684		3.5457	3.2665	4.4468	4.2920
C7	2.6225	3.5449	1.2085	4.9061	3.2665	3.5457		6.0884	1.0614	7.1342
C8	3.5449	2.6225	4.9061	1.2085	3.5457	3.2665	6.0884		7.1342	1.0614
H9	3.6839	4.5636	2.2699	5.9440	4.2920	4.4468	1.0614	7.1342		8.1839
H10	4.5636	3.6839	5.9440	2.2699	4.4468	4.2920	7.1342	1.0614	8.1839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.178	C1	C2	H6	119.493
C1	C3	C7	180.000	C2	C1	C3	123.178
C2	C1	H5	119.493	C2	C4	C8	180.000
C3	C1	H5	117.330	C3	C7	H9	180.000
C4	C2	H6	117.330	C4	C8	H10	180.000

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

using model chemistry: B1B95/3-21G

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	-0.230
2	C	-0.230
3	C	0.052
4	C	0.052
5	H	0.256
6	H	0.256
7	C	-0.356
8	C	-0.356
9	H	0.277
10	H	0.277

	x	y	z
x	5.174	-2.805	0.000
y	-2.805	18.669	0.000
z	0.000	0.000	2.222

<r²>	216.496
(<r²>)^1/2	14.714

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

using model chemistry: B1B95/3-21G

States and conformations

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