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	hartrees
Energy at 0K	-230.158073
Energy at 298.15K	-230.158693
HF Energy	-229.385105
Nuclear repulsion energy	160.994964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3540	3315	0.00
2	A_g	3248	3042	0.00
3	A_g	2140	2004	0.00
4	A_g	1669	1563	0.00
5	A_g	1349	1263	0.00
6	A_g	1049	982	0.00
7	A_g	606	567	0.00
8	A_g	526	492	0.00
9	A_g	236	221	0.00
10	A_u	987	925	39.59
11	A_u	555	520	69.01
12	A_u	390	366	25.74
13	A_u	115	107	0.33
14	B_g	829	776	0.00
15	B_g	509	477	0.00
16	B_g	296	278	0.00
17	B_u	3539	3315	142.35
18	B_u	3254	3047	14.44
19	B_u	2158	2021	8.30
20	B_u	1319	1235	1.39
21	B_u	1054	987	12.68
22	B_u	607	568	93.68
23	B_u	492	461	2.35
24	B_u	126	118	0.62

Atom	x (Å)	y (Å)
C1	0.000	0.677
C2	0.000	-0.677
C3	1.196	1.447
C4	-1.196	-1.447
H5	-0.946	1.208
H6	0.946	-1.208
C7	2.226	2.110
C8	-2.226	-2.110
H9	3.119	2.685
H10	-3.119	-2.685

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3546	1.4226	2.4381	1.0843	2.1090	2.6467	3.5666	3.7096	4.5865
C2	1.3546		2.4381	1.4226	2.1090	1.0843	3.5666	2.6467	4.5865	3.7096
C3	1.4226	2.4381		3.7552	2.1552	2.6667	1.2242	4.9356	2.2870	5.9749
C4	2.4381	1.4226	3.7552		2.6667	2.1552	4.9356	1.2242	5.9749	2.2870
H5	1.0843	2.1090	2.1552	2.6667		3.0679	3.2971	3.5558	4.3250	4.4586
H6	2.1090	1.0843	2.6667	2.1552	3.0679		3.5558	3.2971	4.4586	4.3250
C7	2.6467	3.5666	1.2242	4.9356	3.2971	3.5558		6.1332	1.0628	7.1804
C8	3.5666	2.6467	4.9356	1.2242	3.5558	3.2971	6.1332		7.1804	1.0628
H9	3.7096	4.5865	2.2870	5.9749	4.3250	4.4586	1.0628	7.1804		8.2315
H10	4.5865	3.7096	5.9749	2.2870	4.4586	4.3250	7.1804	1.0628	8.2315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.761	C1	C2	H6	119.293
C1	C3	C7	180.000	C2	C1	C3	122.761
C2	C1	H5	119.293	C2	C4	C8	180.000
C3	C1	H5	117.946	C3	C7	H9	179.974
C4	C2	H6	117.946	C4	C8	H10	179.974

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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