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	hartrees
Energy at 0K	-196.544592
Energy at 298.15K	-196.554707
Nuclear repulsion energy	169.920336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3050	28.56
2	A'	3113	3019	27.92
3	A'	3104	3011	31.92
4	A'	3101	3008	14.32
5	A'	3031	2940	21.85
6	A'	3011	2921	40.89
7	A'	2996	2906	37.71
8	A'	1749	1696	0.11
9	A'	1480	1436	3.51
10	A'	1462	1418	9.04
11	A'	1448	1404	2.50
12	A'	1404	1362	4.88
13	A'	1395	1353	0.20
14	A'	1367	1326	11.21
15	A'	1326	1286	0.86
16	A'	1307	1268	0.22
17	A'	1142	1108	0.61
18	A'	1095	1062	7.25
19	A'	1031	1000	1.90
20	A'	954	926	8.62
21	A'	860	834	0.02
22	A'	583	566	0.61
23	A'	364	353	0.24
24	A'	204	198	0.35
25	A"	3101	3008	33.66
26	A"	3061	2969	24.11
27	A"	3014	2924	22.87
28	A"	1470	1425	5.21
29	A"	1449	1406	5.63
30	A"	1281	1243	0.15
31	A"	1096	1063	1.44
32	A"	1055	1024	0.17
33	A"	1006	976	22.35
34	A"	827	802	2.68
35	A"	712	691	0.52
36	A"	303	294	1.52
37	A"	227	220	0.09
38	A"	203	197	2.46
39	A"	129	125	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-0.734	-1.239	0.000
C2	-0.986	-0.172	0.000
H3	-0.275	1.797	0.000
C4	0.000	0.733	0.000
H5	-2.959	-0.273	0.884
H6	-2.959	-0.273	-0.884
H7	-2.628	1.242	0.000
C8	-2.452	0.154	0.000
H9	1.930	0.970	-0.875
H10	1.930	0.970	0.875
C11	1.483	0.460	0.000
H12	2.997	-1.105	0.000
H13	1.518	-1.538	0.890
H14	1.518	-1.538	-0.890
C15	1.899	-1.011	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0964	3.0709	2.1045	2.5816	2.5816	3.1210	2.2123	3.5701	3.5701	2.7934	3.7331	2.4401	2.4401	2.6431
C2	1.0964		2.0937	1.3385	2.1643	2.1643	2.1665	1.5023	3.2520	3.2520	2.5485	4.0903	2.9882	2.9882	3.0044
H3	3.0709	2.0937		1.0989	3.5030	3.5030	2.4175	2.7278	2.5127	2.5127	2.2082	4.3729	3.8901	3.8901	3.5509
C4	2.1045	1.3385	1.0989		3.2479	3.2479	2.6765	2.5198	2.1328	2.1328	1.5076	3.5152	2.8734	2.8734	2.5781
H5	2.5816	2.1643	3.5030	3.2479		1.7682	1.7849	1.1048	5.3428	5.0447	4.5877	6.0778	4.6524	4.9791	4.9925
H6	2.5816	2.1643	3.5030	3.2479	1.7682		1.7849	1.1048	5.0447	5.3428	4.5877	6.0778	4.9791	4.6524	4.9925
H7	3.1210	2.1665	2.4175	2.6765	1.7849	1.7849		1.1016	4.6493	4.6493	4.1840	6.0940	5.0704	5.0704	5.0561
C8	2.2123	1.5023	2.7278	2.5198	1.1048	1.1048	1.1016		4.5432	4.5432	3.9470	5.5924	4.4071	4.4071	4.5046
H9	3.5701	3.2520	2.5127	2.1328	5.3428	5.0447	4.6493	4.5432		1.7509	1.1074	2.4912	3.0947	2.5419	2.1655
H10	3.5701	3.2520	2.5127	2.1328	5.0447	5.3428	4.6493	4.5432	1.7509		1.1074	2.4912	2.5419	3.0947	2.1655
C11	2.7934	2.5485	2.2082	1.5076	4.5877	4.5877	4.1840	3.9470	1.1074	1.1074		2.1773	2.1881	2.1881	1.5287
H12	3.7331	4.0903	4.3729	3.5152	6.0778	6.0778	6.0940	5.5924	2.4912	2.4912	2.1773		1.7792	1.7792	1.1015
H13	2.4401	2.9882	3.8901	2.8734	4.6524	4.9791	5.0704	4.4071	3.0947	2.5419	2.1881	1.7792		1.7797	1.1025
H14	2.4401	2.9882	3.8901	2.8734	4.9791	4.6524	5.0704	4.4071	2.5419	3.0947	2.1881	1.7792	1.7797		1.1025
C15	2.6431	3.0044	3.5509	2.5781	4.9925	4.9925	5.0561	4.5046	2.1655	2.1655	1.5287	1.1015	1.1025	1.1025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.272	H1	C2	C8	115.826
C2	C4	H3	118.069	C2	C4	C11	127.022
C2	C8	H5	111.313	C2	C8	H6	111.313
C2	C8	H7	111.700	H3	C4	C11	114.909
C4	C2	C8	124.902	C4	C11	H9	108.318
C4	C11	H10	108.318	C4	C11	C15	116.227
H5	C8	H6	106.299	H5	C8	H7	107.989
H6	C8	H7	107.989	H9	C11	H10	104.475
H9	C11	C15	109.426	H10	C11	C15	109.426
C11	C15	H12	110.699	C11	C15	H13	111.506
C11	C15	H14	111.506	H12	C15	H13	107.658
H12	C15	H14	107.658	H13	C15	H14	107.632

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.029
2	C	-0.088
3	H	-0.035
4	C	-0.029
5	H	0.028
6	H	0.028
7	H	0.013
8	C	0.035
9	H	0.020
10	H	0.020
11	C	-0.007
12	H	0.013
13	H	0.026
14	H	0.026
15	C	-0.022

	x	y	z	Total
	0.093	-0.004	0.000	0.093
CHELPG
AIM
ESP

	x	y	z
x	11.130	0.597	0.000
y	0.597	8.416	0.000
z	0.000	0.000	6.146

<r²>	173.353
(<r²>)^1/2	13.166

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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