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	hartrees
Energy at 0K	-36.746699
Energy at 298.15K
HF Energy	-36.220079
Nuclear repulsion energy	87.176216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3133	0.00
2	A_g	3121	3046	0.00
3	A_g	3094	3019	0.00
4	A_g	2154	2102	0.00
5	A_g	1596	1558	0.00
6	A_g	1448	1414	0.00
7	A_g	1332	1300	0.00
8	A_g	1096	1070	0.00
9	A_g	694	677	0.00
10	A_g	502	490	0.00
11	A_g	219	213	0.00
12	A_u	969	946	71.84
13	A_u	829	809	95.95
14	A_u	629	614	5.20
15	A_u	152	149	7.18
16	A_u	20i	20i	0.00
17	B_g	969	946	0.00
18	B_g	830	810	0.00
19	B_g	557	544	0.00
20	B_g	736i	718i	0.00
21	B_u	3210	3133	49.80
22	B_u	3120	3045	36.34
23	B_u	3094	3019	17.08
24	B_u	1618	1579	44.64
25	B_u	1469	1434	6.39
26	B_u	1333	1301	0.63
27	B_u	1196	1168	21.96
28	B_u	1009	984	0.31
29	B_u	525	512	4.79
30	B_u	107	104	2.59

Atom	x (Å)	y (Å)
C1	0.000	0.626
C2	0.000	-0.626
C3	0.000	2.084
C4	0.000	-2.084
C5	1.143	2.850
C6	-1.143	-2.850
H7	-0.979	2.576
H8	0.979	-2.576
H9	2.138	2.395
H10	1.082	3.941
H11	-2.138	-2.395
H12	-1.082	-3.941

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2512	1.4587	2.7099	2.5007	3.6585	2.1823	3.3478	2.7753	3.4872	3.7008	4.6927
C2	1.2512		2.7099	1.4587	3.6585	2.5007	3.3478	2.1823	3.7008	4.6927	2.7753	3.4872
C3	1.4587	2.7099		4.1685	1.3759	5.0647	1.0959	4.7618	2.1605	2.1487	4.9635	6.1213
C4	2.7099	1.4587	4.1685		5.0647	1.3759	4.7618	1.0959	4.9635	6.1213	2.1605	2.1487
C5	2.5007	3.6585	1.3759	5.0647		6.1409	2.1404	5.4278	1.0936	1.0927	6.1867	7.1457
C6	3.6585	2.5007	5.0647	1.3759	6.1409		5.4278	2.1404	6.1867	7.1457	1.0936	1.0927
H7	2.1823	3.3478	1.0959	4.7618	2.1404	5.4278		5.5113	3.1227	2.4725	5.1041	6.5171
H8	3.3478	2.1823	4.7618	1.0959	5.4278	2.1404	5.5113		5.1041	6.5171	3.1227	2.4725
H9	2.7753	3.7008	2.1605	4.9635	1.0936	6.1867	3.1227	5.1041		1.8718	6.4212	7.1071
H10	3.4872	4.6927	2.1487	6.1213	1.0927	7.1457	2.4725	6.5171	1.8718		7.1071	8.1730
H11	3.7008	2.7753	4.9635	2.1605	6.1867	1.0936	5.1041	3.1227	6.4212	7.1071		1.8718
H12	4.6927	3.4872	6.1213	2.1487	7.1457	1.0927	6.5171	2.4725	7.1071	8.1730	1.8718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.800
C1	C3	H7	116.644	C2	C1	C3	180.000
C2	C4	C6	123.800	C2	C4	H8	116.644
C3	C5	H9	121.644	C3	C5	H10	120.588
C4	C6	H11	121.644	C4	C6	H12	120.588
C5	C3	H7	119.556	C6	C4	H8	119.556
H9	C5	H10	117.768	H11	C6	H12	117.768

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

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

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