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	hartrees
Energy at 0K	-232.050787
Energy at 298.15K	-232.054705
HF Energy	-231.703001
Nuclear repulsion energy	175.628740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3129	0.00
2	A_g	3175	3047	0.00
3	A_g	3166	3037	0.00
4	A_g	2267	2175	0.00
5	A_g	1648	1581	0.00
6	A_g	1449	1391	0.00
7	A_g	1329	1275	0.00
8	A_g	1092	1047	0.00
9	A_g	724	695	0.00
10	A_g	536	514	0.00
11	A_g	228	218	0.00
12	A_u	1035	993	30.58
13	A_u	962	923	82.26
14	A_u	692	663	11.93
15	A_u	178	171	6.90
16	A_u	46	44	0.11
17	B_g	1016	975	0.00
18	B_g	961	922	0.00
19	B_g	715	686	0.00
20	B_g	390	374	0.00
21	B_u	3261	3129	10.59
22	B_u	3174	3045	10.73
23	B_u	3165	3036	12.02
24	B_u	1675	1607	41.11
25	B_u	1470	1410	6.04
26	B_u	1326	1272	2.59
27	B_u	1220	1171	16.46
28	B_u	1022	980	0.31
29	B_u	530	508	12.11
30	B_u	109	105	2.49

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.022
C4	0.000	-2.022
C5	1.104	2.777
C6	-1.104	-2.777
H7	-0.969	2.504
H8	0.969	-2.504
H9	2.088	2.333
H10	1.036	3.853
H11	-2.088	-2.333
H12	-1.036	-3.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2132	1.4155	2.6288	2.4349	3.5590	2.1306	3.2581	2.7095	3.4077	3.6060	4.5784
C2	1.2132		2.6288	1.4155	3.5590	2.4349	3.2581	2.1306	3.6060	4.5784	2.7095	3.4077
C3	1.4155	2.6288		4.0443	1.3374	4.9242	1.0826	4.6287	2.1112	2.1036	4.8301	5.9659
C4	2.6288	1.4155	4.0443		4.9242	1.3374	4.6287	1.0826	4.8301	5.9659	2.1112	2.1036
C5	2.4349	3.5590	1.3374	4.9242		5.9764	2.0916	5.2823	1.0792	1.0787	6.0252	6.9666
C6	3.5590	2.4349	4.9242	1.3374	5.9764		5.2823	2.0916	6.0252	6.9666	1.0792	1.0787
H7	2.1306	3.2581	1.0826	4.6287	2.0916	5.2823		5.3701	3.0624	2.4168	4.9648	6.3574
H8	3.2581	2.1306	4.6287	1.0826	5.2823	2.0916	5.3701		4.9648	6.3574	3.0624	2.4168
H9	2.7095	3.6060	2.1112	4.8301	1.0792	6.0252	3.0624	4.9648		1.8489	6.2624	6.9303
H10	3.4077	4.5784	2.1036	5.9659	1.0787	6.9666	2.4168	6.3574	1.8489		6.9303	7.9798
H11	3.6060	2.7095	4.8301	2.1112	6.0252	1.0792	4.9648	3.0624	6.2624	6.9303		1.8489
H12	4.5784	3.4077	5.9659	2.1036	6.9666	1.0787	6.3574	2.4168	6.9303	7.9798	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.344
C1	C3	H7	116.424	C2	C1	C3	180.000
C2	C4	C6	124.344	C2	C4	H8	116.424
C3	C5	H9	121.394	C3	C5	H10	120.691
C4	C6	H11	121.394	C4	C6	H12	120.691
C5	C3	H7	119.233	C6	C4	H8	119.233
H9	C5	H10	117.914	H11	C6	H12	117.914

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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 C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)