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	hartrees
Energy at 0K	-230.740242
Energy at 298.15K	-230.741061
HF Energy	-230.740242
Nuclear repulsion energy	160.720282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3434	3375	0.00
2	A_g	3111	3057	0.00
3	A_g	2125	2088	0.00
4	A_g	1596	1569	0.00
5	A_g	1288	1266	0.00
6	A_g	1017	999	0.00
7	A_g	607	597	0.00
8	A_g	513	504	0.00
9	A_g	240	235	0.00
10	A_u	928	912	47.85
11	A_u	559	549	127.71
12	A_u	520	511	0.77
13	A_u	116	114	1.69
14	B_g	826	812	0.00
15	B_g	553	544	0.00
16	B_g	360	354	0.00
17	B_u	3434	3375	173.28
18	B_u	3119	3066	12.19
19	B_u	2152	2115	5.74
20	B_u	1264	1242	1.06
21	B_u	1040	1022	16.38
22	B_u	609	599	124.03
23	B_u	496	487	5.62
24	B_u	125	123	1.21

Atom	x (Å)	y (Å)
C1	-0.328	0.599
C2	0.328	-0.599
C3	0.328	1.853
C4	-0.328	-1.853
H5	-1.421	0.607
H6	1.421	-0.607
C7	0.856	2.956
C8	-0.856	-2.956
H9	1.332	3.914
H10	-1.332	-3.914

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3658	1.4153	2.4514	1.0923	2.1243	2.6381	3.5940	3.7077	4.6231
C2	1.3658		2.4514	1.4153	2.1243	1.0923	3.5940	2.6381	4.6231	3.7077
C3	1.4153	2.4514		3.7629	2.1472	2.6912	1.2232	4.9525	2.2928	6.0009
C4	2.4514	1.4153	3.7629		2.6912	2.1472	4.9525	1.2232	6.0009	2.2928
H5	1.0923	2.1243	2.1472	2.6912		3.0897	3.2713	3.6077	4.3027	4.5219
H6	2.1243	1.0923	2.6912	2.1472	3.0897		3.6077	3.2713	4.5219	4.3027
C7	2.6381	3.5940	1.2232	4.9525	3.2713	3.6077		6.1553	1.0696	7.2102
C8	3.5940	2.6381	4.9525	1.2232	3.6077	3.2713	6.1553		7.2102	1.0696
H9	3.7077	4.6231	2.2928	6.0009	4.3027	4.5219	1.0696	7.2102		8.2689
H10	4.6231	3.7077	6.0009	2.2928	4.5219	4.3027	7.2102	1.0696	8.2689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.137	C1	C2	H6	119.988
C1	C3	C7	177.924	C2	C1	C3	122.137
C2	C1	H5	119.988	C2	C4	C8	177.924
C3	C1	H5	117.875	C3	C7	H9	177.153
C4	C2	H6	117.875	C4	C8	H10	177.153

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

using model chemistry: B97D3/6-31+G**

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	-0.225
2	C	-0.225
3	C	0.044
4	C	0.044
5	H	0.175
6	H	0.175
7	C	-0.208
8	C	-0.208
9	H	0.215
10	H	0.215

	x	y	z
x	8.166	4.328	0.000
y	4.328	23.013	0.000
z	0.000	0.000	5.479

<r²>	220.984
(<r²>)^1/2	14.866

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

using model chemistry: B97D3/6-31+G**

States and conformations

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