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	hartrees
Energy at 0K	-196.466689
Energy at 298.15K	-196.476780
Nuclear repulsion energy	170.583202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3031	31.61
2	A'	3139	3003	28.63
3	A'	3137	3001	33.92
4	A'	3130	2994	12.78
5	A'	3059	2926	21.88
6	A'	3038	2906	39.12
7	A'	3021	2891	36.37
8	A'	1769	1692	0.18
9	A'	1533	1467	5.22
10	A'	1518	1452	9.34
11	A'	1502	1437	2.12
12	A'	1440	1378	7.21
13	A'	1433	1371	0.60
14	A'	1392	1332	9.94
15	A'	1347	1288	0.82
16	A'	1331	1273	0.03
17	A'	1159	1108	1.31
18	A'	1107	1059	5.53
19	A'	1045	1000	2.68
20	A'	966	924	8.34
21	A'	872	834	0.05
22	A'	584	559	0.94
23	A'	364	349	0.21
24	A'	202	194	0.30
25	A"	3133	2997	34.04
26	A"	3092	2959	25.47
27	A"	3046	2914	22.48
28	A"	1524	1458	6.86
29	A"	1504	1439	6.77
30	A"	1302	1246	0.06
31	A"	1114	1065	1.38
32	A"	1073	1027	0.00
33	A"	1016	972	27.09
34	A"	832	796	3.30
35	A"	712	682	0.56
36	A"	302	289	1.95
37	A"	226	216	0.19
38	A"	201	193	2.48
39	A"	126	120	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.726	-1.234	0.000
C2	-0.980	-0.174	0.000
H3	-0.276	1.790	0.000
C4	0.000	0.733	0.000
H5	-2.946	-0.276	0.880
H6	-2.946	-0.276	-0.880
H7	-2.618	1.229	0.000
C8	-2.444	0.148	0.000
H9	1.925	0.967	-0.872
H10	1.925	0.967	0.872
C11	1.479	0.463	0.000
H12	2.980	-1.103	0.000
H13	1.507	-1.526	0.886
H14	1.507	-1.526	-0.886
C15	1.889	-1.006	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0906	3.0581	2.0971	2.5738	2.5738	3.1067	2.2051	3.5543	3.5543	2.7829	3.7076	2.4192	2.4192	2.6244
C2	1.0906		2.0866	1.3353	2.1566	2.1566	2.1570	1.4986	3.2407	3.2407	2.5404	4.0672	2.9659	2.9659	2.9868
H3	3.0581	2.0866		1.0928	3.4889	3.4889	2.4081	2.7194	2.5071	2.5071	2.2005	4.3559	3.8683	3.8683	3.5362
C4	2.0971	1.3353	1.0928		3.2360	3.2360	2.6646	2.5126	2.1265	2.1265	1.5037	3.5001	2.8565	2.8565	2.5673
H5	2.5738	2.1566	3.4889	3.2360		1.7604	1.7742	1.0986	5.3240	5.0274	4.5722	6.0477	4.6251	4.9507	4.9682
H6	2.5738	2.1566	3.4889	3.2360	1.7604		1.7742	1.0986	5.0274	5.3240	4.5722	6.0477	4.9507	4.6251	4.9682
H7	3.1067	2.1570	2.4081	2.6646	1.7742	1.7742		1.0954	4.6338	4.6338	4.1682	6.0643	5.0390	5.0390	5.0305
C8	2.2051	1.4986	2.7194	2.5126	1.0986	1.0986	1.0954		4.5297	4.5297	3.9355	5.5657	4.3808	4.3808	4.4833
H9	3.5543	3.2407	2.5071	2.1265	5.3240	5.0274	4.6338	4.5297		1.7439	1.1011	2.4812	3.0789	2.5280	2.1568
H10	3.5543	3.2407	2.5071	2.1265	5.0274	5.3240	4.6338	4.5297	1.7439		1.1011	2.4812	2.5280	3.0789	2.1568
C11	2.7829	2.5404	2.2005	1.5037	4.5722	4.5722	4.1682	3.9355	1.1011	1.1011		2.1693	2.1782	2.1782	1.5251
H12	3.7076	4.0672	4.3559	3.5001	6.0477	6.0477	6.0643	5.5657	2.4812	2.4812	2.1693		1.7700	1.7700	1.0953
H13	2.4192	2.9659	3.8683	2.8565	4.6251	4.9507	5.0390	4.3808	3.0789	2.5280	2.1782	1.7700		1.7711	1.0961
H14	2.4192	2.9659	3.8683	2.8565	4.9507	4.6251	5.0390	4.3808	2.5280	3.0789	2.1782	1.7700	1.7711		1.0961
C15	2.6244	2.9868	3.5362	2.5673	4.9682	4.9682	5.0305	4.4833	2.1568	2.1568	1.5251	1.0953	1.0961	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.307	H1	C2	C8	115.887
C2	C4	H3	118.153	C2	C4	C11	126.878
C2	C8	H5	111.344	C2	C8	H6	111.344
C2	C8	H7	111.568	H3	C4	C11	114.969
C4	C2	C8	124.806	C4	C11	H9	108.459
C4	C11	H10	108.459	C4	C11	C15	115.907
H5	C8	H6	106.500	H5	C8	H7	107.930
H6	C8	H7	107.930	H9	C11	H10	104.716
H9	C11	C15	109.355	H10	C11	C15	109.355
C11	C15	H12	110.686	C11	C15	H13	111.348
C11	C15	H14	111.348	H12	C15	H13	107.752
H12	C15	H14	107.752	H13	C15	H14	107.791

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

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	H	0.148	0.100
2	C	-0.116	-0.009
3	H	0.141	0.127
4	C	-0.128	-0.262
5	H	0.175	0.116
6	H	0.175	0.116
7	H	0.173	0.119
8	C	-0.556	-0.391
9	H	0.170	0.033
10	H	0.170	0.033
11	C	-0.346	0.068
12	H	0.168	0.067
13	H	0.172	0.068
14	H	0.172	0.068
15	C	-0.518	-0.254

	x	y	z	Total
	0.087	0.008	0.000	0.087
CHELPG
AIM
ESP	0.077	0.032	0.000	0.083

<r²>	171.637
(<r²>)^1/2	13.101

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

using model chemistry: B3PW91/6-31G*

States and conformations

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