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	hartrees
Energy at 0K	-34.196871
Energy at 298.15K	-34.206931
Nuclear repulsion energy	94.913244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3058	44.70
2	A'	3121	3023	57.92
3	A'	3115	3016	60.49
4	A'	3111	3013	31.00
5	A'	3031	2936	34.98
6	A'	3015	2920	58.66
7	A'	3005	2910	59.59
8	A'	1727	1673	0.04
9	A'	1520	1472	7.57
10	A'	1507	1459	14.88
11	A'	1495	1448	2.90
12	A'	1433	1388	7.61
13	A'	1427	1382	5.57
14	A'	1381	1337	7.28
15	A'	1346	1303	0.52
16	A'	1321	1279	0.27
17	A'	1153	1116	2.38
18	A'	1099	1064	4.25
19	A'	1045	1012	2.77
20	A'	957	927	11.48
21	A'	859	831	0.01
22	A'	573	555	1.09
23	A'	363	351	0.24
24	A'	205	199	0.45
25	A"	3119	3021	82.66
26	A"	3078	2981	55.57
27	A"	3038	2942	40.11
28	A"	1513	1465	8.60
29	A"	1495	1448	12.98
30	A"	1283	1243	0.11
31	A"	1110	1075	4.26
32	A"	1081	1046	1.33
33	A"	1031	999	66.05
34	A"	847	820	5.59
35	A"	729	706	1.58
36	A"	292	282	3.37
37	A"	217	210	1.22
38	A"	198	191	3.21
39	A"	118	114	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.742	-1.239	0.000
C2	-0.998	-0.173	0.000
H3	-0.283	1.826	0.000
C4	0.000	0.764	0.000
H5	-2.994	-0.254	0.889
H6	-2.994	-0.254	-0.889
H7	-2.649	1.258	0.000
C8	-2.487	0.167	0.000
H9	1.958	0.983	-0.882
H10	1.958	0.983	0.882
C11	1.506	0.484	0.000
H12	3.006	-1.124	0.000
H13	1.515	-1.536	0.893
H14	1.515	-1.536	-0.893
C15	1.907	-1.018	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0962	3.0994	2.1359	2.6137	2.6137	3.1418	2.2405	3.6060	3.6060	2.8329	3.7502	2.4456	2.4456	2.6584
C2	1.0962		2.1234	1.3690	2.1866	2.1866	2.1846	1.5267	3.2941	3.2941	2.5894	4.1158	2.9950	2.9950	3.0253
H3	3.0994	2.1234		1.0993	3.5315	3.5315	2.4331	2.7586	2.5510	2.5510	2.2364	4.4180	3.9152	3.9152	3.5887
C4	2.1359	1.3690	1.0993		3.2853	3.2853	2.6945	2.5573	2.1582	2.1582	1.5320	3.5496	2.8945	2.8945	2.6092
H5	2.6137	2.1866	3.5315	3.2853		1.7782	1.7884	1.1072	5.4026	5.1041	4.6467	6.1280	4.6877	5.0151	5.0392
H6	2.6137	2.1866	3.5315	3.2853	1.7782		1.7884	1.1072	5.1041	5.4026	4.6467	6.1280	5.0151	4.6877	5.0392
H7	3.1418	2.1846	2.4331	2.6945	1.7884	1.7884		1.1032	4.6980	4.6980	4.2265	6.1361	5.0929	5.0929	5.0922
C8	2.2405	1.5267	2.7586	2.5573	1.1072	1.1072	1.1032		4.6038	4.6038	4.0055	5.6425	4.4395	4.4395	4.5503
H9	3.6060	3.2941	2.5510	2.1582	5.4026	5.1041	4.6980	4.6038		1.7637	1.1090	2.5130	3.1124	2.5567	2.1864
H10	3.6060	3.2941	2.5510	2.1582	5.1041	5.4026	4.6980	4.6038	1.7637		1.1090	2.5130	2.5567	3.1124	2.1864
C11	2.8329	2.5894	2.2364	1.5320	4.6467	4.6467	4.2265	4.0055	1.1090	1.1090		2.1989	2.2081	2.2081	1.5539
H12	3.7502	4.1158	4.4180	3.5496	6.1280	6.1280	6.1361	5.6425	2.5130	2.5130	2.1989		1.7862	1.7862	1.1045
H13	2.4456	2.9950	3.9152	2.8945	4.6877	5.0151	5.0929	4.4395	3.1124	2.5567	2.2081	1.7862		1.7864	1.1044
H14	2.4456	2.9950	3.9152	2.8945	5.0151	4.6877	5.0929	4.4395	2.5567	3.1124	2.2081	1.7862	1.7864		1.1044
C15	2.6584	3.0253	3.5887	2.6092	5.0392	5.0392	5.0922	4.5503	2.1864	2.1864	1.5539	1.1045	1.1044	1.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.676	H1	C2	C8	116.375
C2	C4	H3	118.275	C2	C4	C11	126.305
C2	C8	H5	111.235	C2	C8	H6	111.235
C2	C8	H7	111.315	H3	C4	C11	115.419
C4	C2	C8	123.949	C4	C11	H9	108.543
C4	C11	H10	108.543	C4	C11	C15	115.452
H5	C8	H6	106.842	H5	C8	H7	108.012
H6	C8	H7	108.012	H9	C11	H10	105.337
H9	C11	C15	109.242	H10	C11	C15	109.242
C11	C15	H12	110.478	C11	C15	H13	111.209
C11	C15	H14	111.209	H12	C15	H13	107.928
H12	C15	H14	107.928	H13	C15	H14	107.953

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	H	0.279
2	C	-0.131
3	H	0.267
4	C	-0.301
5	H	0.140
6	H	0.140
7	H	0.174
8	C	-0.556
9	H	0.117
10	H	0.117
11	C	-0.269
12	H	0.164
13	H	0.131
14	H	0.131
15	C	-0.405

	x	y	z	Total
	0.096	0.013	0.000	0.097
CHELPG
AIM
ESP

	x	y	z
x	10.519	0.781	0.000
y	0.781	7.816	0.000
z	0.000	0.000	5.790

<r²>	146.333
(<r²>)^1/2	12.097

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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