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	hartrees
Energy at 0K	-195.955711
Energy at 298.15K	-195.965849
HF Energy	-195.177493
Nuclear repulsion energy	170.791276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3029	22.75
2	A'	3172	3004	28.82
3	A'	3166	2999	19.60
4	A'	3159	2991	19.43
5	A'	3083	2920	19.90
6	A'	3069	2907	31.62
7	A'	3064	2902	28.15
8	A'	1740	1648	0.04
9	A'	1549	1467	7.18
10	A'	1536	1454	12.98
11	A'	1520	1440	3.58
12	A'	1454	1377	10.74
13	A'	1447	1371	1.66
14	A'	1405	1331	4.77
15	A'	1351	1280	0.67
16	A'	1343	1272	0.25
17	A'	1171	1109	1.23
18	A'	1124	1064	3.87
19	A'	1055	999	2.42
20	A'	976	924	7.03
21	A'	883	836	0.04
22	A'	588	557	0.86
23	A'	372	353	0.18
24	A'	214	203	0.27
25	A"	3173	3005	29.93
26	A"	3142	2976	20.55
27	A"	3100	2936	16.70
28	A"	1541	1459	9.46
29	A"	1519	1439	9.12
30	A"	1319	1250	0.17
31	A"	1130	1070	1.52
32	A"	1079	1021	0.07
33	A"	996	943	39.02
34	A"	833	789	2.93
35	A"	705	668	0.29
36	A"	311	294	1.68
37	A"	222	211	1.84
38	A"	193	183	1.55
39	A"	115	109	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.716	-1.241	0.000
C2	-0.975	-0.183	0.000
H3	-0.287	1.789	0.000
C4	0.000	0.736	0.000
H5	-2.938	-0.277	0.879
H6	-2.938	-0.277	-0.879
H7	-2.604	1.223	0.000
C8	-2.440	0.143	0.000
H9	1.923	0.968	-0.872
H10	1.923	0.968	0.872
C11	1.480	0.469	0.000
H12	2.968	-1.101	0.000
H13	1.498	-1.516	0.884
H14	1.498	-1.516	-0.884
C15	1.881	-1.001	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0885	3.0602	2.1025	2.5761	2.5761	3.1036	2.2101	3.5500	3.5500	2.7838	3.6876	2.3998	2.3998	2.6083
C2	1.0885		2.0892	1.3404	2.1524	2.1524	2.1518	1.5003	3.2378	3.2378	2.5407	4.0492	2.9449	2.9449	2.9709
H3	3.0602	2.0892		1.0917	3.4737	3.4737	2.3850	2.7098	2.5135	2.5135	2.2058	4.3537	3.8589	3.8589	3.5337
C4	2.1025	1.3404	1.0917		3.2295	3.2295	2.6492	2.5108	2.1237	2.1237	1.5039	3.4910	2.8452	2.8452	2.5603
H5	2.5761	2.1524	3.4737	3.2295		1.7586	1.7703	1.0943	5.3140	5.0172	4.5659	6.0280	4.6052	4.9312	4.9514
H6	2.5761	2.1524	3.4737	3.2295	1.7586		1.7703	1.0943	5.0172	5.3140	4.5659	6.0280	4.9312	4.6052	4.9514
H7	3.1036	2.1518	2.3850	2.6492	1.7703	1.7703		1.0923	4.6168	4.6168	4.1530	6.0378	5.0106	5.0106	5.0060
C8	2.2101	1.5003	2.7098	2.5108	1.0943	1.0943	1.0923		4.5244	4.5244	3.9334	5.5495	4.3631	4.3631	4.4695
H9	3.5500	3.2378	2.5135	2.1237	5.3140	5.0172	4.6168	4.5244		1.7435	1.0974	2.4770	3.0714	2.5201	2.1539
H10	3.5500	3.2378	2.5135	2.1237	5.0172	5.3140	4.6168	4.5244	1.7435		1.0974	2.4770	2.5201	3.0714	2.1539
C11	2.7838	2.5407	2.2058	1.5039	4.5659	4.5659	4.1530	3.9334	1.0974	1.0974		2.1639	2.1734	2.1734	1.5242
H12	3.6876	4.0492	4.3537	3.4910	6.0280	6.0280	6.0378	5.5495	2.4770	2.4770	2.1639		1.7655	1.7655	1.0922
H13	2.3998	2.9449	3.8589	2.8452	4.6052	4.9312	5.0106	4.3631	3.0714	2.5201	2.1734	1.7655		1.7681	1.0924
H14	2.3998	2.9449	3.8589	2.8452	4.9312	4.6052	5.0106	4.3631	2.5201	3.0714	2.1734	1.7655	1.7681		1.0924
C15	2.6083	2.9709	3.5337	2.5603	4.9514	4.9514	5.0060	4.4695	2.1539	2.1539	1.5242	1.0922	1.0924	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.549	H1	C2	C8	116.326
C2	C4	H3	118.050	C2	C4	C11	126.484
C2	C8	H5	111.143	C2	C8	H6	111.143
C2	C8	H7	111.219	H3	C4	C11	115.467
C4	C2	C8	124.125	C4	C11	H9	108.440
C4	C11	H10	108.440	C4	C11	C15	115.453
H5	C8	H6	106.932	H5	C8	H7	108.115
H6	C8	H7	108.115	H9	C11	H10	105.190
H9	C11	C15	109.409	H10	C11	C15	109.409
C11	C15	H12	110.505	C11	C15	H13	111.249
C11	C15	H14	111.249	H12	C15	H13	107.826
H12	C15	H14	107.826	H13	C15	H14	108.041

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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