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	hartrees
Energy at 0K	-195.814566
Energy at 298.15K	-195.824752
HF Energy	-195.142465
Nuclear repulsion energy	170.921352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3035	21.06
2	A'	3198	3013	27.19
3	A'	3190	3006	17.63
4	A'	3181	2998	18.88
5	A'	3109	2930	16.64
6	A'	3093	2914	27.36
7	A'	3081	2903	26.51
8	A'	1767	1665	0.11
9	A'	1574	1483	5.13
10	A'	1561	1470	8.69
11	A'	1549	1459	1.63
12	A'	1477	1392	6.97
13	A'	1470	1385	1.07
14	A'	1426	1344	6.83
15	A'	1370	1291	0.67
16	A'	1363	1284	0.07
17	A'	1186	1117	1.59
18	A'	1134	1069	3.16
19	A'	1070	1008	2.35
20	A'	988	931	6.04
21	A'	893	842	0.05
22	A'	592	558	0.83
23	A'	375	353	0.14
24	A'	216	204	0.24
25	A"	3200	3015	26.30
26	A"	3167	2984	20.43
27	A"	3118	2938	18.68
28	A"	1563	1473	6.47
29	A"	1544	1455	6.15
30	A"	1333	1256	0.08
31	A"	1148	1082	1.42
32	A"	1099	1036	0.04
33	A"	1022	963	27.72
34	A"	848	799	3.08
35	A"	720	678	0.28
36	A"	317	298	1.55
37	A"	227	214	0.96
38	A"	198	187	1.57
39	A"	121	114	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.716	-1.242	0.000
C2	-0.974	-0.184	0.000
H3	-0.287	1.788	0.000
C4	0.000	0.735	0.000
H5	-2.936	-0.277	0.880
H6	-2.936	-0.277	-0.880
H7	-2.598	1.222	0.000
C8	-2.436	0.141	0.000
H9	1.923	0.968	-0.872
H10	1.923	0.968	0.872
C11	1.479	0.470	0.000
H12	2.966	-1.102	0.000
H13	1.491	-1.513	0.885
H14	1.491	-1.513	-0.885
C15	1.877	-1.000	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0884	3.0601	2.1025	2.5751	2.5751	3.1006	2.2069	3.5512	3.5512	2.7838	3.6846	2.3933	2.3933	2.6050
C2	1.0884		2.0883	1.3390	2.1527	2.1527	2.1489	1.4984	3.2375	3.2375	2.5382	4.0449	2.9363	2.9363	2.9654
H3	3.0601	2.0883		1.0916	3.4722	3.4722	2.3791	2.7075	2.5142	2.5142	2.2036	4.3516	3.8524	3.8524	3.5296
C4	2.1025	1.3390	1.0916		3.2279	3.2279	2.6435	2.5076	2.1248	2.1248	1.5023	3.4887	2.8387	2.8387	2.5562
H5	2.5751	2.1527	3.4722	3.2279		1.7605	1.7716	1.0953	5.3137	5.0163	4.5632	6.0236	4.5960	4.9232	4.9461
H6	2.5751	2.1527	3.4722	3.2279	1.7605		1.7716	1.0953	5.0163	5.3137	4.5632	6.0236	4.9232	4.5960	4.9461
H7	3.1006	2.1489	2.3791	2.6435	1.7716	1.7716		1.0934	4.6121	4.6121	4.1458	6.0300	4.9986	4.9986	4.9969
C8	2.2069	1.4984	2.7075	2.5076	1.0953	1.0953	1.0934		4.5223	4.5223	3.9288	5.5431	4.3521	4.3521	4.4620
H9	3.5512	3.2375	2.5142	2.1248	5.3137	5.0163	4.6121	4.5223		1.7447	1.0983	2.4764	3.0704	2.5181	2.1528
H10	3.5512	3.2375	2.5142	2.1248	5.0163	5.3137	4.6121	4.5223	1.7447		1.0983	2.4764	2.5181	3.0704	2.1528
C11	2.7838	2.5382	2.2036	1.5023	4.5632	4.5632	4.1458	3.9288	1.0983	1.0983		2.1642	2.1715	2.1715	1.5232
H12	3.6846	4.0449	4.3516	3.4887	6.0236	6.0236	6.0300	5.5431	2.4764	2.4764	2.1642		1.7679	1.7679	1.0931
H13	2.3933	2.9363	3.8524	2.8387	4.5960	4.9232	4.9986	4.3521	3.0704	2.5181	2.1715	1.7679		1.7690	1.0931
H14	2.3933	2.9363	3.8524	2.8387	4.9232	4.5960	4.9986	4.3521	2.5181	3.0704	2.1715	1.7679	1.7690		1.0931
C15	2.6050	2.9654	3.5296	2.5562	4.9461	4.9461	4.9969	4.4620	2.1528	2.1528	1.5232	1.0931	1.0931	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.677	H1	C2	C8	116.214
C2	C4	H3	118.092	C2	C4	C11	126.498
C2	C8	H5	111.243	C2	C8	H6	111.243
C2	C8	H7	111.057	H3	C4	C11	115.410
C4	C2	C8	124.108	C4	C11	H9	108.586
C4	C11	H10	108.586	C4	C11	C15	115.320
H5	C8	H6	106.963	H5	C8	H7	108.081
H6	C8	H7	108.081	H9	C11	H10	105.174
H9	C11	C15	109.343	H10	C11	C15	109.343
C11	C15	H12	110.553	C11	C15	H13	111.132
C11	C15	H14	111.132	H12	C15	H13	107.934
H12	C15	H14	107.934	H13	C15	H14	108.026

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

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

States and conformations

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