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	hartrees
Energy at 0K	-226.538908
Energy at 298.15K	-226.540429
Nuclear repulsion energy	162.328952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3946	3222	0.00
2	A_g	3714	3032	0.00
3	A_g	2661	2173	0.00
4	A_g	1999	1633	0.00
5	A_g	1523	1244	0.00
6	A_g	1154	943	0.00
7	A_g	944	771	0.00
8	A_g	604	493	0.00
9	A_g	292	238	0.00
10	A_u	1188	970	17.59
11	A_u	934	762	27.87
12	A_u	624	509	1.68
13	A_u	138	113	0.40
14	B_g	1021	834	0.00
15	B_g	932	761	0.00
16	B_g	417	340	0.00
17	B_u	3945	3221	388.01
18	B_u	3701	3021	81.82
19	B_u	2671	2181	84.72
20	B_u	1482	1210	3.91
21	B_u	1137	928	10.03
22	B_u	944	771	28.71
23	B_u	605	494	5.31
24	B_u	147	120	0.43

Atom	x (Å)	y (Å)
C1	-0.329	0.575
C2	0.329	-0.575
C3	0.329	1.871
C4	-0.329	-1.871
H5	-1.415	0.587
H6	1.415	-0.587
C7	0.857	2.918
C8	-0.857	-2.918
H9	1.336	3.869
H10	-1.336	-3.869

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3252	1.4532	2.4459	1.0857	2.0955	2.6260	3.5329	3.6906	4.5567
C2	1.3252		2.4459	1.4532	2.0955	1.0857	3.5329	2.6260	4.5567	3.6906
C3	1.4532	2.4459		3.7990	2.1653	2.6868	1.1728	4.9335	2.2375	5.9763
C4	2.4459	1.4532	3.7990		2.6868	2.1653	4.9335	1.1728	5.9763	2.2375
H5	1.0857	2.0955	2.1653	2.6868		3.0632	3.2549	3.5491	4.2821	4.4566
H6	2.0955	1.0857	2.6868	2.1653	3.0632		3.5491	3.2549	4.4566	4.2821
C7	2.6260	3.5329	1.1728	4.9335	3.2549	3.5491		6.0825	1.0646	7.1324
C8	3.5329	2.6260	4.9335	1.1728	3.5491	3.2549	6.0825		7.1324	1.0646
H9	3.6906	4.5567	2.2375	5.9763	4.2821	4.4566	1.0646	7.1324		8.1861
H10	4.5567	3.6906	5.9763	2.2375	4.4566	4.2821	7.1324	1.0646	8.1861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.301	C1	C2	H6	120.397
C1	C3	C7	179.827	C2	C1	C3	123.301
C2	C1	H5	120.397	C2	C4	C8	179.827
C3	C1	H5	116.302	C3	C7	H9	179.967
C4	C2	H6	116.302	C4	C8	H10	179.967

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

using model chemistry: HF/STO-3G

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	-0.042
2	C	-0.042
3	C	-0.040
4	C	-0.040
5	H	0.089
6	H	0.089
7	C	-0.115
8	C	-0.115
9	H	0.109
10	H	0.109

	x	y	z
x	3.282	2.113	0.000
y	2.113	11.005	0.000
z	0.000	0.000	0.840

<r²>	216.422
(<r²>)^1/2	14.711

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

using model chemistry: HF/STO-3G

States and conformations

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