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	hartrees
Energy at 0K	-195.515178
Energy at 298.15K	-195.525205
HF Energy	-195.080842
Nuclear repulsion energy	167.675459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3047	40.69
2	A'	3125	3010	37.14
3	A'	3121	3006	51.49
4	A'	3114	2999	22.50
5	A'	3023	2911	25.86
6	A'	3013	2902	45.76
7	A'	3009	2898	43.68
8	A'	1689	1626	0.04
9	A'	1551	1494	6.46
10	A'	1541	1484	11.79
11	A'	1526	1470	3.88
12	A'	1463	1409	7.66
13	A'	1457	1404	6.13
14	A'	1412	1360	4.08
15	A'	1353	1303	0.57
16	A'	1344	1294	0.94
17	A'	1161	1119	2.05
18	A'	1096	1055	3.07
19	A'	1062	1023	1.47
20	A'	961	926	8.16
21	A'	855	823	0.06
22	A'	577	556	0.73
23	A'	364	351	0.15
24	A'	209	201	0.28
25	A"	3125	3010	53.98
26	A"	3097	2983	35.82
27	A"	3057	2944	25.88
28	A"	1540	1484	7.92
29	A"	1519	1463	8.68
30	A"	1304	1255	0.11
31	A"	1143	1101	2.49
32	A"	1094	1054	0.04
33	A"	1004	967	46.51
34	A"	848	817	5.22
35	A"	710	684	0.42
36	A"	291	280	2.60
37	A"	215	207	1.98
38	A"	188	181	1.95
39	A"	105	101	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	-0.735	-1.256	0.000
C2	-0.996	-0.190	0.000
H3	-0.294	1.812	0.000
C4	0.000	0.751	0.000
H5	-2.992	-0.280	0.892
H6	-2.992	-0.280	-0.892
H7	-2.649	1.235	0.000
C8	-2.491	0.141	0.000
H9	1.958	0.980	-0.888
H10	1.958	0.980	0.888
C11	1.513	0.486	0.000
H12	3.020	-1.117	0.000
H13	1.529	-1.538	0.896
H14	1.529	-1.538	-0.896
C15	1.918	-1.022	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0975	3.0998	2.1375	2.6153	2.6153	3.1417	2.2444	3.6112	3.6112	2.8440	3.7571	2.4511	2.4511	2.6637
C2	1.0975		2.1216	1.3701	2.1880	2.1880	2.1829	1.5319	3.2987	3.2987	2.5985	4.1211	2.9990	2.9990	3.0306
H3	3.0998	2.1216		1.1012	3.5286	3.5286	2.4249	2.7604	2.5598	2.5598	2.2424	4.4233	3.9181	3.9181	3.5956
C4	2.1375	1.3701	1.1012		3.2878	3.2878	2.6932	2.5649	2.1619	2.1619	1.5366	3.5510	2.8949	2.8949	2.6122
H5	2.6153	2.1880	3.5286	3.2878		1.7839	1.7914	1.1062	5.4087	5.1076	4.6560	6.1344	4.6923	5.0214	5.0452
H6	2.6153	2.1880	3.5286	3.2878	1.7839		1.7914	1.1062	5.1076	5.4087	4.6560	6.1344	5.0214	4.6923	5.0452
H7	3.1417	2.1829	2.4249	2.6932	1.7914	1.7914		1.1050	4.6990	4.6990	4.2298	6.1377	5.0942	5.0942	5.0949
C8	2.2444	1.5319	2.7604	2.5649	1.1062	1.1062	1.1050		4.6139	4.6139	4.0196	5.6529	4.4481	4.4481	4.5606
H9	3.6112	3.2987	2.5598	2.1619	5.4087	5.1076	4.6990	4.6139		1.7751	1.1091	2.5131	3.1156	2.5545	2.1903
H10	3.6112	3.2987	2.5598	2.1619	5.1076	5.4087	4.6990	4.6139	1.7751		1.1091	2.5131	2.5545	3.1156	2.1903
C11	2.8440	2.5985	2.2424	1.5366	4.6560	4.6560	4.2298	4.0196	1.1091	1.1091		2.1995	2.2130	2.2130	1.5607
H12	3.7571	4.1211	4.4233	3.5510	6.1344	6.1344	6.1377	5.6529	2.5131	2.5131	2.1995		1.7893	1.7893	1.1053
H13	2.4511	2.9990	3.9181	2.8949	4.6923	5.0214	5.0942	4.4481	3.1156	2.5545	2.2130	1.7893		1.7921	1.1050
H14	2.4511	2.9990	3.9181	2.8949	5.0214	4.6923	5.0942	4.4481	2.5545	3.1156	2.2130	1.7893	1.7921		1.1050
C15	2.6637	3.0306	3.5956	2.6122	5.0452	5.0452	5.0949	4.5606	2.1903	2.1903	1.5607	1.1053	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.639	H1	C2	C8	116.236
C2	C4	H3	117.887	C2	C4	C11	126.657
C2	C8	H5	111.046	C2	C8	H6	111.046
C2	C8	H7	110.714	H3	C4	C11	115.455
C4	C2	C8	124.125	C4	C11	H9	108.515
C4	C11	H10	108.515	C4	C11	C15	114.997
H5	C8	H6	107.472	H5	C8	H7	108.218
H6	C8	H7	108.218	H9	C11	H10	106.303
H9	C11	C15	109.080	H10	C11	C15	109.080
C11	C15	H12	110.011	C11	C15	H13	111.080
C11	C15	H14	111.080	H12	C15	H13	108.097
H12	C15	H14	108.097	H13	C15	H14	108.371

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: MP2/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)