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	hartrees
Energy at 0K	-231.961694
Energy at 298.15K
HF Energy	-231.664186
Nuclear repulsion energy	175.035564

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	3176	3176	0.00
3	A_g	3167	3167	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	48.36
13	A_u	927	927	84.71
14	A_u	680	680	12.32
15	A_u	179	179	6.90
16	A_u	47	47	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	3176	3176	19.72
23	B_u	3167	3167	17.96
24	B_u	1682	1682	28.95
25	B_u	1475	1475	5.70
26	B_u	1334	1334	3.70
27	B_u	1226	1226	20.93
28	B_u	1028	1028	0.60
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	1.046	3.865
H11	-2.098	-2.341
H12	-1.046	-3.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2169	1.4206	2.6375	2.4420	3.5692	2.1393	3.2702	2.7205	3.4201	3.6191	4.5939
C2	1.2169		2.6375	1.4206	3.5692	2.4420	3.2702	2.1393	3.6191	4.5939	2.7205	3.4201
C3	1.4206	2.6375		4.0581	1.3418	4.9392	1.0869	4.6458	2.1207	2.1126	4.8472	5.9859
C4	2.6375	1.4206	4.0581		4.9392	1.3418	4.6458	1.0869	4.8472	5.9859	2.1207	2.1126
C5	2.4420	3.5692	1.3418	4.9392		5.9937	2.0998	5.2994	1.0832	1.0828	6.0454	6.9893
C6	3.5692	2.4420	4.9392	1.3418	5.9937		5.2994	2.0998	6.0454	6.9893	1.0832	1.0828
H7	2.1393	3.2702	1.0869	4.6458	2.0998	5.2994		5.3908	3.0755	2.4290	4.9830	6.3790
H8	3.2702	2.1393	4.6458	1.0869	5.2994	2.0998	5.3908		4.9830	6.3790	3.0755	2.4290
H9	2.7205	3.6191	2.1207	4.8472	1.0832	6.0454	3.0755	4.9830		1.8521	6.2862	6.9562
H10	3.4201	4.5939	2.1126	5.9859	1.0828	6.9893	2.4290	6.3790	1.8521		6.9562	8.0075
H11	3.6191	2.7205	4.8472	2.1207	6.0454	1.0832	4.9830	3.0755	6.2862	6.9562		1.8521
H12	4.5939	3.4201	5.9859	2.1126	6.9893	1.0828	6.3790	2.4290	6.9562	8.0075	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.233
C1	C3	H7	116.479	C2	C1	C3	180.000
C2	C4	C6	124.233	C2	C4	H8	116.479
C3	C5	H9	121.611	C3	C5	H10	120.853
C4	C6	H11	121.611	C4	C6	H12	120.853
C5	C3	H7	119.289	C6	C4	H8	119.289
H9	C5	H10	117.536	H11	C6	H12	117.536

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

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

States and conformations

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