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	hartrees
Energy at 0K	-195.472923
Energy at 298.15K	-195.483076
Nuclear repulsion energy	170.144865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3054	26.05
2	A'	3127	3017	20.56
3	A'	3117	3008	31.57
4	A'	3110	3001	12.67
5	A'	3053	2946	17.12
6	A'	3033	2926	30.81
7	A'	3022	2916	25.88
8	A'	1745	1684	0.18
9	A'	1572	1517	6.47
10	A'	1560	1505	10.71
11	A'	1539	1485	2.61
12	A'	1464	1412	2.66
13	A'	1460	1409	7.87
14	A'	1410	1361	6.61
15	A'	1380	1332	0.55
16	A'	1349	1301	1.69
17	A'	1160	1120	3.01
18	A'	1081	1043	4.18
19	A'	1062	1025	1.06
20	A'	961	927	8.81
21	A'	853	823	0.01
22	A'	590	569	1.11
23	A'	374	361	0.24
24	A'	211	203	0.34
25	A"	3118	3009	32.16
26	A"	3074	2966	24.08
27	A"	3039	2933	16.82
28	A"	1567	1512	7.12
29	A"	1550	1496	8.01
30	A"	1338	1291	0.00
31	A"	1143	1102	1.05
32	A"	1107	1068	0.61
33	A"	1021	986	34.65
34	A"	856	826	5.05
35	A"	731	705	0.68
36	A"	298	288	2.15
37	A"	220	212	0.65
38	A"	199	192	2.46
39	A"	117	113	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.725	-1.230	0.000
C2	-0.973	-0.170	0.000
H3	-0.271	1.797	0.000
C4	0.000	0.741	0.000
H5	-2.945	-0.265	0.884
H6	-2.945	-0.265	-0.884
H7	-2.610	1.241	0.000
C8	-2.449	0.158	0.000
H9	1.938	0.955	-0.878
H10	1.938	0.955	0.878
C11	1.491	0.466	0.000
H12	2.969	-1.136	0.000
H13	1.484	-1.530	0.888
H14	1.484	-1.530	-0.888
C15	1.879	-1.026	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0878	3.0605	2.0993	2.5769	2.5769	3.1075	2.2126	3.5547	3.5547	2.7904	3.6953	2.3998	2.3998	2.6123
C2	1.0878		2.0891	1.3332	2.1629	2.1629	2.1613	1.5114	3.2424	3.2424	2.5452	4.0588	2.9455	2.9455	2.9782
H3	3.0605	2.0891		1.0907	3.4905	3.4905	2.4045	2.7258	2.5215	2.5215	2.2082	4.3702	3.8652	3.8652	3.5489
C4	2.0993	1.3332	1.0907		3.2352	3.2352	2.6579	2.5172	2.1382	2.1382	1.5159	3.5121	2.8543	2.8543	2.5793
H5	2.5769	2.1629	3.4905	3.2352		1.7675	1.7776	1.0982	5.3325	5.0330	4.5820	6.0429	4.6061	4.9353	4.9635
H6	2.5769	2.1629	3.4905	3.2352	1.7675		1.7776	1.0982	5.0330	5.3325	4.5820	6.0429	4.9353	4.6061	4.9635
H7	3.1075	2.1613	2.4045	2.6579	1.7776	1.7776		1.0950	4.6407	4.6407	4.1738	6.0643	5.0228	5.0228	5.0295
C8	2.2126	1.5114	2.7258	2.5172	1.0982	1.0982	1.0950		4.5440	4.5440	3.9518	5.5700	4.3707	4.3707	4.4870
H9	3.5547	3.2424	2.5215	2.1382	5.3325	5.0330	4.6407	4.5440		1.7567	1.1002	2.4916	3.0833	2.5268	2.1684
H10	3.5547	3.2424	2.5215	2.1382	5.0330	5.3325	4.6407	4.5440	1.7567		1.1002	2.4916	2.5268	3.0833	2.1684
C11	2.7904	2.5452	2.2082	1.5159	4.5820	4.5820	4.1738	3.9518	1.1002	1.1002		2.1795	2.1851	2.1851	1.5420
H12	3.6953	4.0588	4.3702	3.5121	6.0429	6.0429	6.0643	5.5700	2.4916	2.4916	2.1795		1.7751	1.7751	1.0952
H13	2.3998	2.9455	3.8652	2.8543	4.6061	4.9353	5.0228	4.3707	3.0833	2.5268	2.1851	1.7751		1.7770	1.0954
H14	2.3998	2.9455	3.8652	2.8543	4.9353	4.6061	5.0228	4.3707	2.5268	3.0833	2.1851	1.7751	1.7770		1.0954
C15	2.6123	2.9782	3.5489	2.5793	4.9635	4.9635	5.0295	4.4870	2.1684	2.1684	1.5420	1.0952	1.0954	1.0954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.911	H1	C2	C8	115.732
C2	C4	H3	118.712	C2	C4	C11	126.466
C2	C8	H5	110.961	C2	C8	H6	110.961
C2	C8	H7	111.024	H3	C4	C11	114.821
C4	C2	C8	124.357	C4	C11	H9	108.586
C4	C11	H10	108.586	C4	C11	C15	115.017
H5	C8	H6	107.170	H5	C8	H7	108.292
H6	C8	H7	108.292	H9	C11	H10	105.945
H9	C11	C15	109.160	H10	C11	C15	109.160
C11	C15	H12	110.322	C11	C15	H13	110.755
C11	C15	H14	110.755	H12	C15	H13	108.258
H12	C15	H14	108.258	H13	C15	H14	108.406

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.177	0.117
2	C	-0.176	-0.039
3	H	0.169	0.138
4	C	-0.144	-0.258
5	H	0.198	0.125
6	H	0.198	0.125
7	H	0.193	0.128
8	C	-0.598	-0.411
9	H	0.199	0.049
10	H	0.199	0.049
11	C	-0.428	0.015
12	H	0.187	0.077
13	H	0.192	0.077
14	H	0.192	0.077
15	C	-0.557	-0.269

	x	y	z	Total
	0.071	-0.009	0.000	0.071
CHELPG
AIM
ESP	0.060	0.010	0.000	0.061

	x	y	z
x	9.819	0.668	0.000
y	0.668	7.383	0.000
z	0.000	0.000	5.241

<r²>	172.257
(<r²>)^1/2	13.125

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

using model chemistry: B3LYP/3-21G

States and conformations

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