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	hartrees
Energy at 0K	-36.989676
Energy at 298.15K	-36.993297
HF Energy	-36.279477
Nuclear repulsion energy	87.271819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3307	3140	0.00
2	A_g	3211	3049	0.00
3	A_g	3193	3031	0.00
4	A_g	2217	2105	0.00
5	A_g	1648	1565	0.00
6	A_g	1443	1370	0.00
7	A_g	1321	1254	0.00
8	A_g	1079	1024	0.00
9	A_g	712	676	0.00
10	A_g	468	444	0.00
11	A_g	166	158	0.00
12	A_u	1017	966	86.18
13	A_u	890	845	104.56
14	A_u	688	653	19.16
15	A_u	195	185	8.37
16	A_u	38	37	0.07
17	B_g	1013	962	0.00
18	B_g	889	844	0.00
19	B_g	674	640	0.00
20	B_g	379	360	0.00
21	B_u	3307	3140	27.48
22	B_u	3211	3049	36.82
23	B_u	3193	3031	7.53
24	B_u	1678	1593	37.44
25	B_u	1468	1393	6.82
26	B_u	1319	1252	6.29
27	B_u	1232	1170	15.58
28	B_u	1010	959	1.00
29	B_u	518	492	6.93
30	B_u	100	95	2.86

Atom	x (Å)	y (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	2.083
C4	0.000	-2.083
C5	1.156	2.828
C6	-1.156	-2.828
H7	-0.973	2.589
H8	0.973	-2.589
H9	2.140	2.350
H10	1.108	3.922
H11	-2.140	-2.350
H12	-1.108	-3.922

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2692	1.4484	2.7177	2.4792	3.6503	2.1831	3.3671	2.7429	3.4695	3.6728	4.6898
C2	1.2692		2.7177	1.4484	3.6503	2.4792	3.3671	2.1831	3.6728	4.6898	2.7429	3.4695
C3	1.4484	2.7177		4.1661	1.3750	5.0451	1.0968	4.7720	2.1566	2.1472	4.9228	6.1068
C4	2.7177	1.4484	4.1661		5.0451	1.3750	4.7720	1.0968	4.9228	6.1068	2.1566	2.1472
C5	2.4792	3.6503	1.3750	5.0451		6.1099	2.1426	5.4196	1.0938	1.0957	6.1381	7.1197
C6	3.6503	2.4792	5.0451	1.3750	6.1099		5.4196	2.1426	6.1381	7.1197	1.0938	1.0957
H7	2.1831	3.3671	1.0968	4.7720	2.1426	5.4196		5.5313	3.1224	2.4718	5.0750	6.5125
H8	3.3671	2.1831	4.7720	1.0968	5.4196	2.1426	5.5313		5.0750	6.5125	3.1224	2.4718
H9	2.7429	3.6728	2.1566	4.9228	1.0938	6.1381	3.1224	5.0750		1.8807	6.3572	7.0637
H10	3.4695	4.6898	2.1472	6.1068	1.0957	7.1197	2.4718	6.5125	1.8807		7.0637	8.1518
H11	3.6728	2.7429	4.9228	2.1566	6.1381	1.0938	5.0750	3.1224	6.3572	7.0637		1.8807
H12	4.6898	3.4695	6.1068	2.1472	7.1197	1.0957	6.5125	2.4718	7.0637	8.1518	1.8807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	122.796
C1	C3	H7	117.452	C2	C1	C3	180.000
C2	C4	C6	122.796	C2	C4	H8	117.452
C3	C5	H9	121.321	C3	C5	H10	120.280
C4	C6	H11	121.321	C4	C6	H12	120.280
C5	C3	H7	119.751	C6	C4	H8	119.751
H9	C5	H10	118.398	H11	C6	H12	118.398

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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