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	hartrees
Energy at 0K	-230.866852
Energy at 298.15K	-230.868023
HF Energy	-230.866852
Nuclear repulsion energy	162.268683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3487	3330	0.00
2	A_g	3199	3055	0.00
3	A_g	2239	2138	0.00
4	A_g	1695	1618	0.00
5	A_g	1328	1269	0.00
6	A_g	1035	988	0.00
7	A_g	723	690	0.00
8	A_g	533	509	0.00
9	A_g	249	238	0.00
10	A_u	977	933	50.73
11	A_u	668	638	95.68
12	A_u	526	503	14.69
13	A_u	115	110	2.32
14	B_g	877	838	0.00
15	B_g	668	638	0.00
16	B_g	350	334	0.00
17	B_u	3486	3329	193.74
18	B_u	3205	3061	8.51
19	B_u	2255	2153	1.86
20	B_u	1292	1233	0.54
21	B_u	1041	994	15.91
22	B_u	723	691	97.93
23	B_u	522	498	20.39
24	B_u	134	128	1.37

Atom	x (Å)	y (Å)
C1	-0.335	0.579
C2	0.335	-0.579
C3	0.335	1.825
C4	-0.335	-1.825
H5	-1.402	0.582
H6	1.402	-0.582
C7	0.881	2.895
C8	-0.881	-2.895
H9	1.408	3.813
H10	-1.408	-3.813

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3379	1.4145	2.4040	1.0672	2.0894	2.6160	3.5171	3.6734	4.5209
C2	1.3379		2.4040	1.4145	2.0894	1.0672	3.5171	2.6160	4.5209	3.6734
C3	1.4145	2.4040		3.7107	2.1359	2.6328	1.2017	4.8744	2.2589	5.9008
C4	2.4040	1.4145	3.7107		2.6328	2.1359	4.8744	1.2017	5.9008	2.2589
H5	1.0672	2.0894	2.1359	2.6328		3.0362	3.2503	3.5162	4.2819	4.3945
H6	2.0894	1.0672	2.6328	2.1359	3.0362		3.5162	3.2503	4.3945	4.2819
C7	2.6160	3.5171	1.2017	4.8744	3.2503	3.5162		6.0529	1.0579	7.0878
C8	3.5171	2.6160	4.8744	1.2017	3.5162	3.2503	6.0529		7.0878	1.0579
H9	3.6734	4.5209	2.2589	5.9008	4.2819	4.3945	1.0579	7.0878		8.1286
H10	4.5209	3.6734	5.9008	2.2589	4.3945	4.2819	7.0878	1.0579	8.1286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.687	C1	C2	H6	120.202
C1	C3	C7	178.756	C2	C1	C3	121.687
C2	C1	H5	120.202	C2	C4	C8	178.756
C3	C1	H5	118.111	C3	C7	H9	177.123
C4	C2	H6	118.111	C4	C8	H10	177.123

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

using model chemistry: wB97X-D/TZVP

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	-0.238
2	C	-0.238
3	C	-0.047
4	C	-0.047
5	H	0.180
6	H	0.180
7	C	-0.074
8	C	-0.074
9	H	0.179
10	H	0.179

	x	y	z
x	7.395	3.505	0.000
y	3.505	19.693	0.000
z	0.000	0.000	4.903

<r²>	217.001
(<r²>)^1/2	14.731

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

using model chemistry: wB97X-D/TZVP

States and conformations

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