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	hartrees
Energy at 0K	-228.140251
Energy at 298.15K	-228.143771
HF Energy	-227.743692
Nuclear repulsion energy	171.727493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3617	3215	0.00
2	A_g	3498	3110	0.00
3	A_g	3458	3074	0.00
4	A_g	2382	2117	0.00
5	A_g	1765	1569	0.00
6	A_g	1570	1396	0.00
7	A_g	1422	1264	0.00
8	A_g	1162	1033	0.00
9	A_g	739	657	0.00
10	A_g	546	485	0.00
11	A_g	227	202	0.00
12	A_u	1115	991	12.66
13	A_u	986	876	23.15
14	A_u	723	643	3.62
15	A_u	184	163	1.73
16	A_u	33	29	0.05
17	B_g	1113	990	0.00
18	B_g	985	876	0.00
19	B_g	738	656	0.00
20	B_g	365	324	0.00
21	B_u	3617	3215	0.02
22	B_u	3499	3110	6.01
23	B_u	3458	3074	31.21
24	B_u	1787	1589	10.54
25	B_u	1587	1411	20.79
26	B_u	1418	1261	13.51
27	B_u	1267	1127	16.50
28	B_u	1072	953	1.86
29	B_u	542	481	0.99
30	B_u	111	99	0.79

Atom	x (Å)	y (Å)
C1	0.000	0.615
C2	0.000	-0.615
C3	0.000	2.083
C4	0.000	-2.083
C5	1.126	2.838
C6	-1.126	-2.838
H7	-0.987	2.576
H8	0.987	-2.576
H9	2.128	2.385
H10	1.072	3.936
H11	-2.128	-2.385
H12	-1.072	-3.936

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2291	1.4688	2.6980	2.4925	3.6317	2.1961	3.3401	2.7682	3.4900	3.6778	4.6749
C2	1.2291		2.6980	1.4688	3.6317	2.4925	3.3401	2.1961	3.6778	4.6749	2.7682	3.4900
C3	1.4688	2.6980		4.1668	1.3559	5.0487	1.1036	4.7631	2.1491	2.1403	4.9493	6.1139
C4	2.6980	1.4688	4.1668		5.0487	1.3559	4.7631	1.1036	4.9493	6.1139	2.1491	2.1403
C5	2.4925	3.6317	1.3559	5.0487		6.1068	2.1300	5.4160	1.0990	1.0990	6.1540	7.1217
C6	3.6317	2.4925	5.0487	1.3559	6.1068		5.4160	2.1300	6.1540	7.1217	1.0990	1.0990
H7	2.1961	3.3401	1.1036	4.7631	2.1300	5.4160		5.5179	3.1211	2.4680	5.0908	6.5125
H8	3.3401	2.1961	4.7631	1.1036	5.4160	2.1300	5.5179		5.0908	6.5125	3.1211	2.4680
H9	2.7682	3.6778	2.1491	4.9493	1.0990	6.1540	3.1211	5.0908		1.8757	6.3927	7.0848
H10	3.4900	4.6749	2.1403	6.1139	1.0990	7.1217	2.4680	6.5125	1.8757		7.0848	8.1584
H11	3.6778	2.7682	4.9493	2.1491	6.1540	1.0990	5.0908	3.1211	6.3927	7.0848		1.8757
H12	4.6749	3.4900	6.1139	2.1403	7.1217	1.0990	6.5125	2.4680	7.0848	8.1584	1.8757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.818
C1	C3	H7	116.524	C2	C1	C3	180.000
C2	C4	C6	123.818	C2	C4	H8	116.524
C3	C5	H9	121.848	C3	C5	H10	120.997
C4	C6	H11	121.848	C4	C6	H12	120.997
C5	C3	H7	119.658	C6	C4	H8	119.658
H9	C5	H10	117.154	H11	C6	H12	117.154

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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

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