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	hartrees
Energy at 0K	-230.593833
Energy at 298.15K	-230.594557
Nuclear repulsion energy	161.112235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3437	3401	0.00
2	A_g	3088	3056	0.00
3	A_g	2134	2112	0.00
4	A_g	1590	1574	0.00
5	A_g	1270	1257	0.00
6	A_g	1007	997	0.00
7	A_g	592	586	0.00
8	A_g	514	509	0.00
9	A_g	233	230	0.00
10	A_u	935	925	31.76
11	A_u	550	545	76.60
12	A_u	491	486	7.59
13	A_u	116	115	0.94
14	B_g	830	822	0.00
15	B_g	532	527	0.00
16	B_g	343	340	0.00
17	B_u	3437	3401	186.91
18	B_u	3096	3064	8.32
19	B_u	2161	2139	0.08
20	B_u	1240	1228	0.86
21	B_u	1043	1033	10.98
22	B_u	595	589	89.36
23	B_u	488	483	2.77
24	B_u	121	119	0.76

Atom	x (Å)	y (Å)
C1	-0.325	0.599
C2	0.325	-0.599
C3	0.325	1.850
C4	-0.325	-1.850
H5	-1.420	0.605
H6	1.420	-0.605
C7	0.855	2.948
C8	-0.855	-2.948
H9	1.325	3.909
H10	-1.325	-3.909

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3632	1.4096	2.4497	1.0958	2.1203	2.6280	3.5863	3.6980	4.6179
C2	1.3632		2.4497	1.4096	2.1203	1.0958	3.5863	2.6280	4.6179	3.6980
C3	1.4096	2.4497		3.7574	2.1440	2.6888	1.2186	4.9409	2.2887	5.9910
C4	2.4497	1.4096	3.7574		2.6888	2.1440	4.9409	1.2186	5.9910	2.2887
H5	1.0958	2.1203	2.1440	2.6888		3.0878	3.2660	3.5971	4.2958	4.5149
H6	2.1203	1.0958	2.6888	2.1440	3.0878		3.5971	3.2660	4.5149	4.2958
C7	2.6280	3.5863	1.2186	4.9409	3.2660	3.5971		6.1382	1.0701	7.1947
C8	3.5863	2.6280	4.9409	1.2186	3.5971	3.2660	6.1382		7.1947	1.0701
H9	3.6980	4.6179	2.2887	5.9910	4.2958	4.5149	1.0701	7.1947		8.2548
H10	4.6179	3.6980	5.9910	2.2887	4.5149	4.2958	7.1947	1.0701	8.2548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.119	C1	C2	H6	118.744
C1	C3	C7	178.375	C2	C1	C3	124.119
C2	C1	H5	118.744	C2	C4	C8	178.375
C3	C1	H5	117.137	C3	C7	H9	179.766
C4	C2	H6	117.137	C4	C8	H10	179.766

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

using model chemistry: PBEPBE/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	-0.233
2	C	-0.233
3	C	0.327
4	C	0.327
5	H	0.137
6	H	0.137
7	C	-0.431
8	C	-0.431
9	H	0.199
10	H	0.199

	x	y	z
x	7.065	4.127	0.000
y	4.127	20.874	0.000
z	0.000	0.000	3.992

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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