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	hartrees
Energy at 0K	-194.518066
Energy at 298.15K	-194.528241
HF Energy	-194.061929
Nuclear repulsion energy	169.571286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3031	21.64
2	A'	3157	3003	28.07
3	A'	3145	2992	23.14
4	A'	3141	2988	12.11
5	A'	3086	2936	14.55
6	A'	3072	2922	22.93
7	A'	3068	2919	18.96
8	A'	1718	1634	0.16
9	A'	1609	1530	5.11
10	A'	1599	1521	8.56
11	A'	1584	1507	1.06
12	A'	1493	1420	3.12
13	A'	1490	1418	5.60
14	A'	1434	1364	4.90
15	A'	1393	1326	0.72
16	A'	1372	1305	1.60
17	A'	1172	1115	2.82
18	A'	1096	1043	3.02
19	A'	1063	1011	0.35
20	A'	965	918	5.51
21	A'	855	813	0.02
22	A'	590	562	0.95
23	A'	378	359	0.16
24	A'	217	207	0.24
25	A"	3164	3010	28.77
26	A"	3133	2980	21.30
27	A"	3098	2947	14.84
28	A"	1602	1524	5.63
29	A"	1586	1509	6.12
30	A"	1362	1296	0.00
31	A"	1174	1117	1.00
32	A"	1131	1076	0.09
33	A"	1031	981	33.09
34	A"	869	827	4.47
35	A"	732	697	0.35
36	A"	309	294	1.76
37	A"	220	210	1.48
38	A"	192	183	1.36
39	A"	112	107	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-0.723	-1.237	0.000
C2	-0.975	-0.178	0.000
H3	-0.280	1.802	0.000
C4	0.000	0.746	0.000
H5	-2.953	-0.267	0.886
H6	-2.953	-0.267	-0.886
H7	-2.610	1.236	0.000
C8	-2.460	0.150	0.000
H9	1.945	0.959	-0.881
H10	1.945	0.959	0.881
C11	1.500	0.475	0.000
H12	2.972	-1.138	0.000
H13	1.484	-1.526	0.889
H14	1.484	-1.526	-0.889
C15	1.883	-1.026	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0887	3.0712	2.1109	2.5888	2.5888	3.1112	2.2232	3.5663	3.5663	2.8061	3.6967	2.3966	2.3966	2.6141
C2	1.0887		2.0983	1.3430	2.1699	2.1699	2.1621	1.5211	3.2550	3.2550	2.5594	4.0621	2.9413	2.9413	2.9806
H3	3.0712	2.0983		1.0923	3.4948	3.4948	2.3980	2.7350	2.5374	2.5374	2.2198	4.3838	3.8695	3.8695	3.5602
C4	2.1109	1.3430	1.0923		3.2456	3.2456	2.6558	2.5310	2.1461	2.1461	1.5242	3.5190	2.8553	2.8553	2.5856
H5	2.5888	2.1699	3.4948	3.2456		1.7723	1.7783	1.0968	5.3500	5.0499	4.6010	6.0546	4.6124	4.9422	4.9749
H6	2.5888	2.1699	3.4948	3.2456	1.7723		1.7783	1.0968	5.0499	5.3500	4.6010	6.0546	4.9422	4.6124	4.9749
H7	3.1112	2.1621	2.3980	2.6558	1.7783	1.7783		1.0961	4.6483	4.6483	4.1800	6.0663	5.0179	5.0179	5.0304
C8	2.2232	1.5211	2.7350	2.5310	1.0968	1.0968	1.0961		4.5647	4.5647	3.9732	5.5829	4.3764	4.3764	4.4992
H9	3.5663	3.2550	2.5374	2.1461	5.3500	5.0499	4.6483	4.5647		1.7615	1.0990	2.4951	3.0850	2.5269	2.1726
H10	3.5663	3.2550	2.5374	2.1461	5.0499	5.3500	4.6483	4.5647	1.7615		1.0990	2.4951	2.5269	3.0850	2.1726
C11	2.8061	2.5594	2.2198	1.5242	4.6010	4.6010	4.1800	3.9732	1.0990	1.0990		2.1839	2.1895	2.1895	1.5496
H12	3.6967	4.0621	4.3838	3.5190	6.0546	6.0546	6.0663	5.5829	2.4951	2.4951	2.1839		1.7766	1.7766	1.0954
H13	2.3966	2.9413	3.8695	2.8553	4.6124	4.9422	5.0179	4.3764	3.0850	2.5269	2.1895	1.7766		1.7780	1.0948
H14	2.3966	2.9413	3.8695	2.8553	4.9422	4.6124	5.0179	4.3764	2.5269	3.0850	2.1895	1.7766	1.7780		1.0948
C15	2.6141	2.9806	3.5602	2.5856	4.9749	4.9749	5.0304	4.4992	2.1726	2.1726	1.5496	1.0954	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.102	H1	C2	C8	115.837
C2	C4	H3	118.630	C2	C4	C11	126.298
C2	C8	H5	110.928	C2	C8	H6	110.928
C2	C8	H7	110.347	H3	C4	C11	115.072
C4	C2	C8	124.061	C4	C11	H9	108.706
C4	C11	H10	108.706	C4	C11	C15	114.529
H5	C8	H6	107.791	H5	C8	H7	108.375
H6	C8	H7	108.375	H9	C11	H10	106.521
H9	C11	C15	109.039	H10	C11	C15	109.039
C11	C15	H12	110.136	C11	C15	H13	110.609
C11	C15	H14	110.609	H12	C15	H13	108.418
H12	C15	H14	108.418	H13	C15	H14	108.584

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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