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	hartrees
Energy at 0K	-229.473956
Energy at 298.15K	-229.475574
HF Energy	-229.473956
Nuclear repulsion energy	163.039905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3618	3279	0.00
2	A_g	3332	3020	0.00
3	A_g	2373	2151	0.00
4	A_g	1818	1648	0.00
5	A_g	1433	1299	0.00
6	A_g	1089	987	0.00
7	A_g	823	746	0.00
8	A_g	562	509	0.00
9	A_g	277	251	0.00
10	A_u	1086	984	50.15
11	A_u	806	731	97.46
12	A_u	577	523	17.84
13	A_u	132	120	2.15
14	B_g	979	888	0.00
15	B_g	805	729	0.00
16	B_g	391	355	0.00
17	B_u	3617	3279	186.10
18	B_u	3338	3025	8.12
19	B_u	2383	2160	5.19
20	B_u	1397	1266	1.07
21	B_u	1068	968	17.80
22	B_u	824	747	92.11
23	B_u	565	512	29.65
24	B_u	143	130	1.74

Atom	x (Å)	y (Å)
C1	-0.335	0.571
C2	0.335	-0.571
C3	0.335	1.823
C4	-0.335	-1.823
H5	-1.389	0.569
H6	1.389	-0.569
C7	0.871	2.887
C8	-0.871	-2.887
H9	1.393	3.796
H10	-1.393	-3.796

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3242	1.4192	2.3941	1.0547	2.0668	2.6108	3.4996	3.6583	4.4936
C2	1.3242		2.3941	1.4192	2.0668	1.0547	3.4996	2.6108	4.4936	3.6583
C3	1.4192	2.3941		3.7066	2.1319	2.6137	1.1917	4.8616	2.2391	5.8784
C4	2.3941	1.4192	3.7066		2.6137	2.1319	4.8616	1.1917	5.8784	2.2391
H5	1.0547	2.0668	2.1319	2.6137		3.0024	3.2380	3.4941	4.2612	4.3645
H6	2.0668	1.0547	2.6137	2.1319	3.0024		3.4941	3.2380	4.3645	4.2612
C7	2.6108	3.4996	1.1917	4.8616	3.2380	3.4941		6.0310	1.0482	7.0560
C8	3.4996	2.6108	4.8616	1.1917	3.4941	3.2380	6.0310		7.0560	1.0482
H9	3.6583	4.4936	2.2391	5.8784	4.2612	4.3645	1.0482	7.0560		8.0869
H10	4.4936	3.6583	5.8784	2.2391	4.3645	4.2612	7.0560	1.0482	8.0869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.504	C1	C2	H6	120.215
C1	C3	C7	178.628	C2	C1	C3	121.504
C2	C1	H5	120.215	C2	C4	C8	178.628
C3	C1	H5	118.280	C3	C7	H9	176.903
C4	C2	H6	118.280	C4	C8	H10	176.903

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

using model chemistry: HF/Def2TZVPP

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	-0.212
2	C	-0.212
3	C	-0.194
4	C	-0.194
5	H	0.091
6	H	0.091
7	C	0.122
8	C	0.122
9	H	0.194
10	H	0.194

	x	y	z
x	7.488	2.707	0.000
y	2.707	18.434	0.000
z	0.000	0.000	5.538

<r²>	216.136
(<r²>)^1/2	14.702

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

using model chemistry: HF/Def2TZVPP

States and conformations

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