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	hartrees
Energy at 0K	-195.871651
Energy at 298.15K	-195.881835
HF Energy	-195.158953
Nuclear repulsion energy	171.103233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3043	22.53
2	A'	3226	3021	28.87
3	A'	3218	3014	19.48
4	A'	3211	3007	18.95
5	A'	3131	2932	17.83
6	A'	3115	2918	29.97
7	A'	3105	2908	29.21
8	A'	1766	1654	0.13
9	A'	1569	1470	3.85
10	A'	1555	1457	6.70
11	A'	1539	1442	1.21
12	A'	1470	1376	5.22
13	A'	1462	1369	0.88
14	A'	1419	1329	8.65
15	A'	1364	1278	0.77
16	A'	1357	1271	0.15
17	A'	1183	1108	1.12
18	A'	1132	1060	3.30
19	A'	1063	996	2.13
20	A'	984	922	4.93
21	A'	891	834	0.06
22	A'	590	552	0.62
23	A'	372	348	0.15
24	A'	214	201	0.20
25	A"	3226	3022	28.53
26	A"	3195	2992	22.29
27	A"	3146	2946	19.76
28	A"	1557	1458	5.03
29	A"	1538	1441	4.70
30	A"	1330	1245	0.13
31	A"	1141	1069	1.42
32	A"	1092	1022	0.24
33	A"	1025	960	24.60
34	A"	840	787	2.00
35	A"	715	669	0.20
36	A"	316	296	1.40
37	A"	226	211	0.78
38	A"	197	185	1.48
39	A"	121	113	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.712	-1.238	0.000
C2	-0.973	-0.185	0.000
H3	-0.288	1.785	0.000
C4	0.000	0.737	0.000
H5	-2.932	-0.277	0.877
H6	-2.932	-0.277	-0.877
H7	-2.596	1.217	0.000
C8	-2.435	0.140	0.000
H9	1.922	0.966	-0.870
H10	1.922	0.966	0.870
C11	1.479	0.471	0.000
H12	2.960	-1.103	0.000
H13	1.488	-1.509	0.881
H14	1.488	-1.509	-0.881
C15	1.876	-0.999	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0845	3.0526	2.0992	2.5732	2.5732	3.0944	2.2060	3.5434	3.5434	2.7794	3.6745	2.3860	2.3860	2.5991
C2	1.0845		2.0856	1.3399	2.1493	2.1493	2.1453	1.4984	3.2344	3.2344	2.5381	4.0379	2.9299	2.9299	2.9622
H3	3.0526	2.0856		1.0874	3.4660	3.4660	2.3764	2.7048	2.5127	2.5127	2.2023	4.3465	3.8448	3.8448	3.5263
C4	2.0992	1.3399	1.0874		3.2244	3.2244	2.6401	2.5073	2.1222	2.1222	1.5027	3.4849	2.8344	2.8344	2.5555
H5	2.5732	2.1493	3.4660	3.2244		1.7546	1.7652	1.0912	5.3071	5.0113	4.5599	6.0140	4.5891	4.9145	4.9406
H6	2.5732	2.1493	3.4660	3.2244	1.7546		1.7652	1.0912	5.0113	5.3071	4.5599	6.0140	4.9145	4.5891	4.9406
H7	3.0944	2.1453	2.3764	2.6401	1.7652	1.7652		1.0893	4.6079	4.6079	4.1428	6.0207	4.9889	4.9889	4.9907
C8	2.2060	1.4984	2.7048	2.5073	1.0912	1.0912	1.0893		4.5196	4.5196	3.9284	5.5362	4.3461	4.3461	4.4589
H9	3.5434	3.2344	2.5127	2.1222	5.3071	5.0113	4.6079	4.5196		1.7397	1.0944	2.4730	3.0627	2.5128	2.1497
H10	3.5434	3.2344	2.5127	2.1222	5.0113	5.3071	4.6079	4.5196	1.7397		1.0944	2.4730	2.5128	3.0627	2.1497
C11	2.7794	2.5381	2.2023	1.5027	4.5599	4.5599	4.1428	3.9284	1.0944	1.0944		2.1613	2.1675	2.1675	1.5230
H12	3.6745	4.0379	4.3465	3.4849	6.0140	6.0140	6.0207	5.5362	2.4730	2.4730	2.1613		1.7623	1.7623	1.0889
H13	2.3860	2.9299	3.8448	2.8344	4.5891	4.9145	4.9889	4.3461	3.0627	2.5128	2.1675	1.7623		1.7625	1.0893
H14	2.3860	2.9299	3.8448	2.8344	4.9145	4.5891	4.9889	4.3461	2.5128	3.0627	2.1675	1.7623	1.7625		1.0893
C15	2.5991	2.9622	3.5263	2.5555	4.9406	4.9406	4.9907	4.4589	2.1497	2.1497	1.5230	1.0889	1.0893	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.589	H1	C2	C8	116.401
C2	C4	H3	118.083	C2	C4	C11	126.369
C2	C8	H5	111.219	C2	C8	H6	111.219
C2	C8	H7	111.006	H3	C4	C11	115.548
C4	C2	C8	124.010	C4	C11	H9	108.580
C4	C11	H10	108.580	C4	C11	C15	115.257
H5	C8	H6	107.027	H5	C8	H7	108.102
H6	C8	H7	108.102	H9	C11	H10	105.278
H9	C11	C15	109.337	H10	C11	C15	109.337
C11	C15	H12	110.581	C11	C15	H13	111.053
C11	C15	H14	111.053	H12	C15	H13	108.013
H12	C15	H14	108.013	H13	C15	H14	108.002

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

using model chemistry: MP2/6-31G**

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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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: MP2/6-31G**

States and conformations

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