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	hartrees
Energy at 0K	-229.411155
Energy at 298.15K	-229.412758
Nuclear repulsion energy	162.967582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3647	3302	0.00
2	A_g	3337	3021	0.00
3	A_g	2394	2168	0.00
4	A_g	1829	1657	0.00
5	A_g	1431	1296	0.00
6	A_g	1088	985	0.00
7	A_g	813	736	0.00
8	A_g	565	512	0.00
9	A_g	275	249	0.00
10	A_u	1096	992	38.81
11	A_u	789	715	87.84
12	A_u	580	525	9.16
13	A_u	134	121	1.25
14	B_g	979	886	0.00
15	B_g	787	713	0.00
16	B_g	394	357	0.00
17	B_u	3646	3302	172.43
18	B_u	3341	3025	10.49
19	B_u	2405	2178	0.64
20	B_u	1392	1260	1.11
21	B_u	1072	971	16.15
22	B_u	813	736	83.15
23	B_u	566	512	20.95
24	B_u	142	128	1.22

Atom	x (Å)	y (Å)
C1	0.000	0.662
C2	0.000	-0.662
C3	1.199	1.446
C4	-1.199	-1.446
H5	-0.930	1.203
H6	0.930	-1.203
C7	2.176	2.114
C8	-2.176	-2.114
H9	3.047	2.709
H10	-3.047	-2.709

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3243	1.4319	2.4247	1.0755	2.0838	2.6157	3.5272	3.6702	4.5436
C2	1.3243		2.4247	1.4319	2.0838	1.0755	3.5272	2.6157	4.5436	3.6702
C3	1.4319	2.4247		3.7557	2.1422	2.6619	1.1839	4.9049	2.2384	5.9397
C4	2.4247	1.4319	3.7557		2.6619	2.1422	4.9049	1.1839	5.9397	2.2384
H5	1.0755	2.0838	2.1422	2.6619		3.0404	3.2365	3.5431	4.2521	4.4474
H6	2.0838	1.0755	2.6619	2.1422	3.0404		3.5431	3.2365	4.4474	4.2521
C7	2.6157	3.5272	1.1839	4.9049	3.2365	3.5431		6.0674	1.0545	7.1086
C8	3.5272	2.6157	4.9049	1.1839	3.5431	3.2365	6.0674		7.1086	1.0545
H9	3.6702	4.5436	2.2384	5.9397	4.2521	4.4474	1.0545	7.1086		8.1532
H10	4.5436	3.6702	5.9397	2.2384	4.4474	4.2521	7.1086	1.0545	8.1532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.171	C1	C2	H6	120.173
C1	C3	C7	178.790	C2	C1	C3	123.171
C2	C1	H5	120.173	C2	C4	C8	178.790
C3	C1	H5	116.656	C3	C7	H9	179.932
C4	C2	H6	116.656	C4	C8	H10	179.932

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

using model chemistry: HF/6-31G(2df,p)

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	-0.186
2	C	-0.186
3	C	0.126
4	C	0.126
5	H	0.184
6	H	0.184
7	C	-0.376
8	C	-0.376
9	H	0.253
10	H	0.253

	x	y	z
x	11.487	6.090	0.000
y	6.090	12.230	0.000
z	0.000	0.000	3.944

<r²>	215.577
(<r²>)^1/2	14.683

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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