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	hartrees
Energy at 0K	-231.961692
Energy at 298.15K	-231.965493
HF Energy	-231.664184
Nuclear repulsion energy	175.034778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3268	0.00
2	A_g	3177	3177	0.00
3	A_g	3168	3168	0.00
4	A_g	2269	2269	0.00
5	A_g	1655	1655	0.00
6	A_g	1455	1455	0.00
7	A_g	1336	1336	0.00
8	A_g	1102	1102	0.00
9	A_g	724	724	0.00
10	A_g	535	535	0.00
11	A_g	226	226	0.00
12	A_u	1008	1008	48.13
13	A_u	927	927	85.04
14	A_u	680	680	12.26
15	A_u	178	178	6.90
16	A_u	45	45	0.10
17	B_g	1004	1004	0.00
18	B_g	928	928	0.00
19	B_g	684	684	0.00
20	B_g	341	341	0.00
21	B_u	3268	3268	22.61
22	B_u	3177	3177	19.89
23	B_u	3168	3168	17.80
24	B_u	1682	1682	28.93
25	B_u	1475	1475	5.69
26	B_u	1334	1334	3.70
27	B_u	1226	1226	20.93
28	B_u	1028	1028	0.59
29	B_u	533	533	9.57
30	B_u	110	110	2.51

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.029
C4	0.000	-2.029
C5	1.109	2.784
C6	-1.109	-2.784
H7	-0.973	2.514
H8	0.973	-2.514
H9	2.098	2.341
H10	1.045	3.865
H11	-2.098	-2.341
H12	-1.045	-3.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2169	1.4206	2.6375	2.4421	3.5692	2.1393	3.2702	2.7206	3.4202	3.6192	4.5939
C2	1.2169		2.6375	1.4206	3.5692	2.4421	3.2702	2.1393	3.6192	4.5939	2.7206	3.4202
C3	1.4206	2.6375		4.0581	1.3418	4.9393	1.0870	4.6457	2.1207	2.1126	4.8473	5.9860
C4	2.6375	1.4206	4.0581		4.9393	1.3418	4.6457	1.0870	4.8473	5.9860	2.1207	2.1126
C5	2.4421	3.5692	1.3418	4.9393		5.9938	2.0998	5.2994	1.0832	1.0828	6.0456	6.9894
C6	3.5692	2.4421	4.9393	1.3418	5.9938		5.2994	2.0998	6.0456	6.9894	1.0832	1.0828
H7	2.1393	3.2702	1.0870	4.6457	2.0998	5.2994		5.3907	3.0755	2.4290	4.9831	6.3790
H8	3.2702	2.1393	4.6457	1.0870	5.2994	2.0998	5.3907		4.9831	6.3790	3.0755	2.4290
H9	2.7206	3.6192	2.1207	4.8473	1.0832	6.0456	3.0755	4.9831		1.8520	6.2864	6.9563
H10	3.4202	4.5939	2.1126	5.9860	1.0828	6.9894	2.4290	6.3790	1.8520		6.9563	8.0076
H11	3.6192	2.7206	4.8473	2.1207	6.0456	1.0832	4.9831	3.0755	6.2864	6.9563		1.8520
H12	4.5939	3.4202	5.9860	2.1126	6.9894	1.0828	6.3790	2.4290	6.9563	8.0076	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.237
C1	C3	H7	116.475	C2	C1	C3	180.000
C2	C4	C6	124.237	C2	C4	H8	116.475
C3	C5	H9	121.613	C3	C5	H10	120.853
C4	C6	H11	121.613	C4	C6	H12	120.853
C5	C3	H7	119.288	C6	C4	H8	119.288
H9	C5	H10	117.534	H11	C6	H12	117.534

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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