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	hartrees
Energy at 0K	-195.897285
Energy at 298.15K	-195.907484
HF Energy	-195.159045
Nuclear repulsion energy	171.295342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3039	22.47
2	A'	3230	3018	28.41
3	A'	3223	3011	18.19
4	A'	3214	3003	19.71
5	A'	3133	2928	17.69
6	A'	3118	2914	29.73
7	A'	3108	2904	28.95
8	A'	1769	1653	0.12
9	A'	1572	1469	3.95
10	A'	1558	1456	6.85
11	A'	1541	1440	1.31
12	A'	1472	1376	5.38
13	A'	1464	1368	0.82
14	A'	1421	1328	8.36
15	A'	1366	1276	0.76
16	A'	1359	1270	0.12
17	A'	1184	1107	1.13
18	A'	1133	1059	3.35
19	A'	1065	995	2.18
20	A'	986	921	5.07
21	A'	892	834	0.05
22	A'	591	552	0.64
23	A'	373	349	0.15
24	A'	215	201	0.21
25	A"	3231	3019	28.03
26	A"	3199	2989	21.90
27	A"	3150	2943	19.52
28	A"	1560	1458	5.15
29	A"	1541	1440	4.81
30	A"	1332	1244	0.13
31	A"	1143	1068	1.41
32	A"	1094	1022	0.23
33	A"	1028	961	24.66
34	A"	843	787	2.05
35	A"	717	670	0.22
36	A"	318	297	1.40
37	A"	227	212	0.79
38	A"	198	185	1.49
39	A"	122	114	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.711	-1.237	0.000
C2	-0.971	-0.185	0.000
H3	-0.289	1.783	0.000
C4	0.000	0.736	0.000
H5	-2.929	-0.279	0.876
H6	-2.929	-0.279	-0.876
H7	-2.594	1.215	0.000
C8	-2.432	0.138	0.000
H9	1.920	0.966	-0.869
H10	1.920	0.966	0.869
C11	1.478	0.471	0.000
H12	2.956	-1.102	0.000
H13	1.486	-1.507	0.880
H14	1.486	-1.507	-0.880
C15	1.873	-0.998	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0834	3.0493	2.0968	2.5704	2.5704	3.0913	2.2036	3.5391	3.5391	2.7758	3.6690	2.3819	2.3819	2.5948
C2	1.0834		2.0833	1.3384	2.1470	2.1470	2.1432	1.4967	3.2307	3.2307	2.5351	4.0328	2.9257	2.9257	2.9581
H3	3.0493	2.0833		1.0864	3.4626	3.4626	2.3745	2.7021	2.5104	2.5104	2.2002	4.3422	3.8405	3.8405	3.5224
C4	2.0968	1.3384	1.0864		3.2211	3.2211	2.6379	2.5048	2.1200	2.1200	1.5010	3.4810	2.8308	2.8308	2.5523
H5	2.5704	2.1470	3.4626	3.2211		1.7527	1.7633	1.0901	5.3015	5.0060	4.5549	6.0065	4.5827	4.9078	4.9341
H6	2.5704	2.1470	3.4626	3.2211	1.7527		1.7633	1.0901	5.0060	5.3015	4.5549	6.0065	4.9078	4.5827	4.9341
H7	3.0913	2.1432	2.3745	2.6379	1.7633	1.7633		1.0882	4.6038	4.6038	4.1389	6.0143	4.9829	4.9829	4.9851
C8	2.2036	1.4967	2.7021	2.5048	1.0901	1.0901	1.0882		4.5148	4.5148	3.9242	5.5295	4.3402	4.3402	4.4531
H9	3.5391	3.2307	2.5104	2.1200	5.3015	5.0060	4.6038	4.5148		1.7380	1.0933	2.4708	3.0595	2.5102	2.1474
H10	3.5391	3.2307	2.5104	2.1200	5.0060	5.3015	4.6038	4.5148	1.7380		1.0933	2.4708	2.5102	3.0595	2.1474
C11	2.7758	2.5351	2.2002	1.5010	4.5549	4.5549	4.1389	3.9242	1.0933	1.0933		2.1592	2.1652	2.1652	1.5213
H12	3.6690	4.0328	4.3422	3.4810	6.0065	6.0065	6.0143	5.5295	2.4708	2.4708	2.1592		1.7604	1.7604	1.0878
H13	2.3819	2.9257	3.8405	2.8308	4.5827	4.9078	4.9829	4.3402	3.0595	2.5102	2.1652	1.7604		1.7606	1.0881
H14	2.3819	2.9257	3.8405	2.8308	4.9078	4.5827	4.9829	4.3402	2.5102	3.0595	2.1652	1.7604	1.7606		1.0881
C15	2.5948	2.9581	3.5224	2.5523	4.9341	4.9341	4.9851	4.4531	2.1474	2.1474	1.5213	1.0878	1.0881	1.0881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.570	H1	C2	C8	116.395
C2	C4	H3	118.071	C2	C4	C11	126.360
C2	C8	H5	111.220	C2	C8	H6	111.220
C2	C8	H7	111.025	H3	C4	C11	115.569
C4	C2	C8	124.035	C4	C11	H9	108.583
C4	C11	H10	108.583	C4	C11	C15	115.232
H5	C8	H6	107.015	H5	C8	H7	108.096
H6	C8	H7	108.096	H9	C11	H10	105.282
H9	C11	C15	109.346	H10	C11	C15	109.346
C11	C15	H12	110.602	C11	C15	H13	111.057
C11	C15	H14	111.057	H12	C15	H13	108.002
H12	C15	H14	108.002	H13	C15	H14	107.995

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)-)