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	hartrees
Energy at 0K	-230.782216
Energy at 298.15K	-230.783225
Nuclear repulsion energy	161.618025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3499	3347	0.00
2	A_g	3187	3049	0.00
3	A_g	2210	2114	0.00
4	A_g	1669	1597	0.00
5	A_g	1330	1272	0.00
6	A_g	1043	997	0.00
7	A_g	640	612	0.00
8	A_g	533	510	0.00
9	A_g	248	238	0.00
10	A_u	974	932	43.91
11	A_u	596	571	104.32
12	A_u	544	521	0.08
13	A_u	124	118	1.04
14	B_g	864	826	0.00
15	B_g	592	566	0.00
16	B_g	377	361	0.00
17	B_u	3499	3347	160.01
18	B_u	3194	3056	9.87
19	B_u	2233	2136	0.13
20	B_u	1302	1245	0.68
21	B_u	1062	1016	15.76
22	B_u	640	613	100.94
23	B_u	520	497	7.78
24	B_u	130	124	0.87

Atom	x (Å)	y (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.180	1.457
C4	-1.180	-1.457
H5	-0.950	1.209
H6	0.950	-1.209
C7	2.191	2.126
C8	-2.191	-2.126
H9	3.080	2.717
H10	-3.080	-2.717

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3532	1.4152	2.4387	1.0888	2.1112	2.6274	3.5578	3.6947	4.5830
C2	1.3532		2.4387	1.4152	2.1112	1.0888	3.5578	2.6274	4.5830	3.6947
C3	1.4152	2.4387		3.7509	2.1445	2.6764	1.2122	4.9205	2.2794	5.9647
C4	2.4387	1.4152	3.7509		2.6764	2.1445	4.9205	1.2122	5.9647	2.2794
H5	1.0888	2.1112	2.1445	2.6764		3.0748	3.2722	3.5588	4.3028	4.4667
H6	2.1112	1.0888	2.6764	2.1445	3.0748		3.5588	3.2722	4.4667	4.3028
C7	2.6274	3.5578	1.2122	4.9205	3.2722	3.5588		6.1066	1.0673	7.1586
C8	3.5578	2.6274	4.9205	1.2122	3.5588	3.2722	6.1066		7.1586	1.0673
H9	3.6947	4.5830	2.2794	5.9647	4.3028	4.4667	1.0673	7.1586		8.2144
H10	4.5830	3.6947	5.9647	2.2794	4.4667	4.3028	7.1586	1.0673	8.2144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.490	C1	C2	H6	119.272
C1	C3	C7	180.000	C2	C1	C3	123.490
C2	C1	H5	119.272	C2	C4	C8	180.000
C3	C1	H5	117.238	C3	C7	H9	179.887
C4	C2	H6	117.238	C4	C8	H10	179.887

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.257	-0.127
2	C	-0.257	-0.127
3	C	0.344	0.066
4	C	0.344	0.040
5	H	0.206	0.177
6	H	0.206	0.178
7	C	-0.532	-0.412
8	C	-0.532	-0.386
9	H	0.239	0.300
10	H	0.239	0.291

<r²>	217.339
(<r²>)^1/2	14.742

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

using model chemistry: B3PW91/6-31G*

States and conformations

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