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	hartrees
Energy at 0K	-231.419954
Energy at 298.15K	-231.423727
HF Energy	-230.595158
Nuclear repulsion energy	174.452543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3280	3115	0.00
2	A_g	3197	3037	0.00
3	A_g	3186	3026	0.00
4	A_g	2349	2231	0.00
5	A_g	1701	1616	0.00
6	A_g	1473	1399	0.00
7	A_g	1354	1286	0.00
8	A_g	1114	1059	0.00
9	A_g	730	693	0.00
10	A_g	537	510	0.00
11	A_g	229	218	0.00
12	A_u	1010	959	45.48
13	A_u	937	890	70.01
14	A_u	681	647	7.69
15	A_u	184	175	5.33
16	A_u	34	33	0.07
17	B_g	1007	957	0.00
18	B_g	937	890	0.00
19	B_g	677	643	0.00
20	B_g	332	316	0.00
21	B_u	3280	3115	22.11
22	B_u	3197	3037	18.65
23	B_u	3186	3026	13.20
24	B_u	1725	1638	19.82
25	B_u	1490	1415	4.84
26	B_u	1351	1283	6.11
27	B_u	1235	1173	21.00
28	B_u	1032	981	0.14
29	B_u	534	507	6.70
30	B_u	112	107	2.06

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.043
C4	0.000	-2.043
C5	1.119	2.784
C6	-1.119	-2.784
H7	-0.975	2.531
H8	0.975	-2.531
H9	2.107	2.330
H10	1.070	3.870
H11	-2.107	-2.330
H12	-1.070	-3.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2166	1.4342	2.6508	2.4465	3.5720	2.1557	3.2872	2.7207	3.4323	3.6154	4.6039
C2	1.2166		2.6508	1.4342	3.5720	2.4465	3.2872	2.1557	3.6154	4.6039	2.7207	3.4323
C3	1.4342	2.6508		4.0850	1.3423	4.9544	1.0902	4.6763	2.1262	2.1172	4.8534	6.0081
C4	2.6508	1.4342	4.0850		4.9544	1.3423	4.6763	1.0902	4.8534	6.0081	2.1262	2.1172
C5	2.4465	3.5720	1.3423	4.9544		6.0007	2.1088	5.3169	1.0870	1.0867	6.0461	7.0042
C6	3.5720	2.4465	4.9544	1.3423	6.0007		5.3169	2.1088	6.0461	7.0042	1.0870	1.0867
H7	2.1557	3.2872	1.0902	4.6763	2.1088	5.3169		5.4245	3.0878	2.4437	4.9910	6.4013
H8	3.2872	2.1557	4.6763	1.0902	5.3169	2.1088	5.4245		4.9910	6.4013	3.0878	2.4437
H9	2.7207	3.6154	2.1262	4.8534	1.0870	6.0461	3.0878	4.9910		1.8562	6.2822	6.9659
H10	3.4323	4.6039	2.1172	6.0081	1.0867	7.0042	2.4437	6.4013	1.8562		6.9659	8.0294
H11	3.6154	2.7207	4.8534	2.1262	6.0461	1.0870	4.9910	3.0878	6.2822	6.9659		1.8562
H12	4.6039	3.4323	6.0081	2.1172	7.0042	1.0867	6.4013	2.4437	6.9659	8.0294	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.524
C1	C3	H7	116.626	C2	C1	C3	180.000
C2	C4	C6	123.524	C2	C4	H8	116.626
C3	C5	H9	121.789	C3	C5	H10	120.938
C4	C6	H11	121.789	C4	C6	H12	120.938
C5	C3	H7	119.850	C6	C4	H8	119.850
H9	C5	H10	117.273	H11	C6	H12	117.273

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

using model chemistry: CCSD=FULL/6-31G*

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: CCSD=FULL/6-31G*

States and conformations

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