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	hartrees
Energy at 0K	-196.571819
Energy at 298.15K	-196.581886
HF Energy	-196.571819
Nuclear repulsion energy	170.517022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3034	33.59
2	A'	3117	3008	28.65
3	A'	3107	2998	38.33
4	A'	3101	2992	16.92
5	A'	3032	2926	23.67
6	A'	3012	2907	42.29
7	A'	2997	2892	38.76
8	A'	1739	1678	0.19
9	A'	1520	1467	3.31
10	A'	1504	1452	6.80
11	A'	1484	1432	1.17
12	A'	1418	1369	3.68
13	A'	1413	1364	0.55
14	A'	1373	1324	15.06
15	A'	1339	1292	0.71
16	A'	1316	1270	0.35
17	A'	1144	1104	0.70
18	A'	1087	1049	5.58
19	A'	1028	992	2.40
20	A'	950	917	6.66
21	A'	854	824	0.04
22	A'	574	554	0.66
23	A'	353	341	0.20
24	A'	195	189	0.26
25	A"	3102	2993	37.81
26	A"	3061	2954	27.56
27	A"	3017	2912	22.55
28	A"	1511	1458	4.53
29	A"	1492	1439	4.02
30	A"	1290	1245	0.21
31	A"	1103	1065	1.95
32	A"	1064	1027	0.72
33	A"	1025	989	19.73
34	A"	821	793	1.69
35	A"	706	681	0.45
36	A"	296	286	1.68
37	A"	227	219	0.03
38	A"	201	194	2.09
39	A"	128	123	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.721	-1.232	0.000
C2	-0.976	-0.173	0.000
H3	-0.275	1.792	0.000
C4	0.000	0.736	0.000
H5	-2.943	-0.280	0.880
H6	-2.943	-0.280	-0.880
H7	-2.617	1.227	0.000
C8	-2.443	0.146	0.000
H9	1.928	0.968	-0.872
H10	1.928	0.968	0.872
C11	1.481	0.467	0.000
H12	2.973	-1.111	0.000
H13	1.498	-1.526	0.885
H14	1.498	-1.526	-0.885
C15	1.884	-1.009	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0895	3.0574	2.0965	2.5729	2.5729	3.1051	2.2061	3.5517	3.5517	2.7817	3.6963	2.4067	2.4067	2.6142
C2	1.0895		2.0868	1.3340	2.1575	2.1575	2.1569	1.5017	3.2392	3.2392	2.5394	4.0591	2.9552	2.9552	2.9794
H3	3.0574	2.0868		1.0914	3.4905	3.4905	2.4090	2.7223	2.5085	2.5085	2.2008	4.3567	3.8652	3.8652	3.5369
C4	2.0965	1.3340	1.0914		3.2353	3.2353	2.6625	2.5136	2.1282	2.1282	1.5058	3.5002	2.8540	2.8540	2.5680
H5	2.5729	2.1575	3.4905	3.2353		1.7595	1.7745	1.0977	5.3242	5.0278	4.5725	6.0389	4.6125	4.9386	4.9603
H6	2.5729	2.1575	3.4905	3.2353	1.7595		1.7745	1.0977	5.0278	5.3242	4.5725	6.0389	4.9386	4.6125	4.9603
H7	3.1051	2.1569	2.4090	2.6625	1.7745	1.7745		1.0944	4.6346	4.6346	4.1683	6.0592	5.0291	5.0291	5.0254
C8	2.2061	1.5017	2.7223	2.5136	1.0977	1.0977	1.0944		4.5320	4.5320	3.9379	5.5605	4.3717	4.3717	4.4786
H9	3.5517	3.2392	2.5085	2.1282	5.3242	5.0278	4.6346	4.5320		1.7439	1.1001	2.4846	3.0808	2.5307	2.1611
H10	3.5517	3.2392	2.5085	2.1282	5.0278	5.3242	4.6346	4.5320	1.7439		1.1001	2.4846	2.5307	3.0808	2.1611
C11	2.7817	2.5394	2.2008	1.5058	4.5725	4.5725	4.1683	3.9379	1.1001	1.1001		2.1711	2.1807	2.1807	1.5297
H12	3.6963	4.0591	4.3567	3.5002	6.0389	6.0389	6.0592	5.5605	2.4846	2.4846	2.1711		1.7702	1.7702	1.0944
H13	2.4067	2.9552	3.8652	2.8540	4.6125	4.9386	5.0291	4.3717	3.0808	2.5307	2.1807	1.7702		1.7703	1.0953
H14	2.4067	2.9552	3.8652	2.8540	4.9386	4.6125	5.0291	4.3717	2.5307	3.0808	2.1807	1.7702	1.7703		1.0953
C15	2.6142	2.9794	3.5369	2.5680	4.9603	4.9603	5.0254	4.4786	2.1611	2.1611	1.5297	1.0944	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.438	H1	C2	C8	115.818
C2	C4	H3	118.370	C2	C4	C11	126.711
C2	C8	H5	111.250	C2	C8	H6	111.250
C2	C8	H7	111.406	H3	C4	C11	114.918
C4	C2	C8	124.744	C4	C11	H9	108.505
C4	C11	H10	108.505	C4	C11	C15	115.554
H5	C8	H6	106.542	H5	C8	H7	108.095
H6	C8	H7	108.095	H9	C11	H10	104.859
H9	C11	C15	109.438	H10	C11	C15	109.438
C11	C15	H12	110.562	C11	C15	H13	111.269
C11	C15	H14	111.269	H12	C15	H13	107.886
H12	C15	H14	107.886	H13	C15	H14	107.823

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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