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	hartrees
Energy at 0K	-230.160129
Energy at 298.15K	-230.160938
HF Energy	-229.394096
Nuclear repulsion energy	159.721765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3493	3327	0.00
2	A_g	3211	3058	0.00
3	A_g	2106	2006	0.00
4	A_g	1641	1563	0.00
5	A_g	1310	1248	0.00
6	A_g	1028	979	0.00
7	A_g	631	601	0.00
8	A_g	517	493	0.00
9	A_g	224	214	0.00
10	A_u	971	925	40.55
11	A_u	588	560	77.62
12	A_u	470	448	0.63
13	A_u	117	112	1.25
14	B_g	826	787	0.00
15	B_g	578	550	0.00
16	B_g	332	316	0.00
17	B_u	3493	3327	159.55
18	B_u	3217	3064	11.30
19	B_u	2124	2024	5.76
20	B_u	1273	1212	1.57
21	B_u	1042	993	12.59
22	B_u	633	603	78.44
23	B_u	480	457	6.80
24	B_u	122	116	0.90

Atom	x (Å)	y (Å)
C1	-0.574	0.369
C2	0.574	-0.369
C3	-0.574	1.800
C4	0.574	-1.800
H5	-1.543	-0.144
H6	1.543	0.144
C7	-0.574	3.036
C8	0.574	-3.036
H9	-0.575	4.112
H10	0.575	-4.112

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3646	1.4313	2.4543	1.0967	2.1289	2.6669	3.5932	3.7429	4.6258
C2	1.3646		2.4543	1.4313	2.1289	1.0967	3.5932	2.6669	4.6258	3.7429
C3	1.4313	2.4543		3.7791	2.1726	2.6878	1.2356	4.9706	2.3116	6.0228
C4	2.4543	1.4313	3.7791		2.6878	2.1726	4.9706	1.2356	6.0228	2.3116
H5	1.0967	2.1289	2.1726	2.6878		3.0995	3.3245	3.5838	4.3649	4.4975
H6	2.1289	1.0967	2.6878	2.1726	3.0995		3.5838	3.3245	4.4975	4.3649
C7	2.6669	3.5932	1.2356	4.9706	3.3245	3.5838		6.1794	1.0760	7.2395
C8	3.5932	2.6669	4.9706	1.2356	3.5838	3.3245	6.1794		7.2395	1.0760
H9	3.7429	4.6258	2.3116	6.0228	4.3649	4.4975	1.0760	7.2395		8.3038
H10	4.6258	3.7429	6.0228	2.3116	4.4975	4.3649	7.2395	1.0760	8.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.743	C1	C2	H6	119.352
C1	C3	C7	180.000	C2	C1	C3	122.743
C2	C1	H5	119.352	C2	C4	C8	180.000
C3	C1	H5	117.905	C3	C7	H9	179.961
C4	C2	H6	117.905	C4	C8	H10	179.961

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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