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	hartrees
Energy at 0K	-228.643864
Energy at 298.15K	-228.644514
HF Energy	-228.104270
Nuclear repulsion energy	160.143442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3482	3312	0.00
2	A_g	3179	3025	0.00
3	A_g	2116	2013	0.00
4	A_g	1630	1550	0.00
5	A_g	1374	1307	0.00
6	A_g	1027	977	0.00
7	A_g	662	630	0.00
8	A_g	534	508	0.00
9	A_g	235	224	0.00
10	A_u	992	944	56.68
11	A_u	579	551	96.94
12	A_u	408	388	8.26
13	A_u	98	93	0.61
14	B_g	846	804	0.00
15	B_g	555	528	0.00
16	B_g	236	225	0.00
17	B_u	3482	3312	106.59
18	B_u	3187	3032	9.97
19	B_u	2130	2026	7.71
20	B_u	1366	1300	0.32
21	B_u	997	948	13.98
22	B_u	659	627	93.64
23	B_u	511	486	11.63
24	B_u	125	119	1.15

Atom	x (Å)	y (Å)
C1	0.000	0.679
C2	0.000	-0.679
C3	1.206	1.460
C4	-1.206	-1.460
H5	-0.947	1.216
H6	0.947	-1.216
C7	2.235	2.126
C8	-2.235	-2.126
H9	3.127	2.707
H10	-3.127	-2.707

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3572	1.4373	2.4552	1.0891	2.1183	2.6630	3.5864	3.7277	4.6091
C2	1.3572		2.4552	1.4373	2.1183	1.0891	3.5864	2.6630	4.6091	3.7277
C3	1.4373	2.4552		3.7876	2.1674	2.6885	1.2257	4.9702	2.2904	6.0121
C4	2.4552	1.4373	3.7876		2.6885	2.1674	4.9702	1.2257	6.0121	2.2904
H5	1.0891	2.1183	2.1674	2.6885		3.0830	3.3100	3.5818	4.3388	4.4885
H6	2.1183	1.0891	2.6885	2.1674	3.0830		3.5818	3.3100	4.4885	4.3388
C7	2.6630	3.5864	1.2257	4.9702	3.3100	3.5818		6.1697	1.0647	7.2193
C8	3.5864	2.6630	4.9702	1.2257	3.5818	3.3100	6.1697		7.2193	1.0647
H9	3.7277	4.6091	2.2904	6.0121	4.3388	4.4885	1.0647	7.2193		8.2727
H10	4.6091	3.7277	6.0121	2.2904	4.4885	4.3388	7.2193	1.0647	8.2727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.923	C1	C2	H6	119.579
C1	C3	C7	180.000	C2	C1	C3	122.923
C2	C1	H5	119.579	C2	C4	C8	180.000
C3	C1	H5	117.498	C3	C7	H9	179.834
C4	C2	H6	117.498	C4	C8	H10	179.834

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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