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	hartrees
Energy at 0K	-196.246577
Energy at 298.15K	-196.256557
Nuclear repulsion energy	169.715771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3034	34.51
2	A'	3064	3014	31.05
3	A'	3056	3005	30.56
4	A'	3054	3003	8.73
5	A'	2986	2937	21.44
6	A'	2963	2914	39.32
7	A'	2942	2894	35.43
8	A'	1710	1682	0.21
9	A'	1491	1466	5.41
10	A'	1475	1451	9.02
11	A'	1457	1432	2.35
12	A'	1393	1370	5.62
13	A'	1387	1364	1.43
14	A'	1346	1324	11.41
15	A'	1307	1286	0.92
16	A'	1289	1268	0.13
17	A'	1127	1109	1.04
18	A'	1081	1063	6.45
19	A'	1014	997	2.71
20	A'	942	927	8.91
21	A'	851	837	0.08
22	A'	570	560	1.12
23	A'	357	351	0.23
24	A'	200	197	0.31
25	A"	3058	3007	31.49
26	A"	3014	2965	23.79
27	A"	2964	2915	21.57
28	A"	1480	1455	6.59
29	A"	1461	1437	6.45
30	A"	1262	1241	0.04
31	A"	1078	1060	1.01
32	A"	1035	1018	0.09
33	A"	980	964	24.04
34	A"	804	791	3.60
35	A"	688	677	0.48
36	A"	296	291	2.00
37	A"	226	222	0.02
38	A"	197	193	2.68
39	A"	131	129	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.724	-1.246	0.000
C2	-0.984	-0.178	0.000
H3	-0.283	1.802	0.000
C4	0.000	0.738	0.000
H5	-2.960	-0.288	0.886
H6	-2.960	-0.288	-0.886
H7	-2.632	1.229	0.000
C8	-2.453	0.140	0.000
H9	1.935	0.979	-0.877
H10	1.935	0.979	0.877
C11	1.485	0.470	0.000
H12	2.996	-1.103	0.000
H13	1.512	-1.529	0.891
H14	1.512	-1.529	-0.891
C15	1.898	-1.004	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0989	3.0800	2.1119	2.5892	2.5892	3.1251	2.2162	3.5760	3.5760	2.7967	3.7228	2.4233	2.4233	2.6327
C2	1.0989		2.1013	1.3450	2.1681	2.1681	2.1669	1.5029	3.2605	3.2605	2.5527	4.0868	2.9749	2.9749	2.9983
H3	3.0800	2.1013		1.1011	3.5106	3.5106	2.4186	2.7339	2.5229	2.5229	2.2132	4.3813	3.8875	3.8875	3.5542
C4	2.1119	1.3450	1.1011		3.2560	3.2560	2.6777	2.5252	2.1380	2.1380	1.5085	3.5169	2.8671	2.8671	2.5764
H5	2.5892	2.1681	3.5106	3.2560		1.7712	1.7869	1.1067	5.3550	5.0565	4.5953	6.0771	4.6412	4.9697	4.9900
H6	2.5892	2.1681	3.5106	3.2560	1.7712		1.7869	1.1067	5.0565	5.3550	4.5953	6.0771	4.9697	4.6412	4.9900
H7	3.1251	2.1669	2.4186	2.6777	1.7869	1.7869		1.1034	4.6573	4.6573	4.1862	6.0926	5.0571	5.0571	5.0507
C8	2.2162	1.5029	2.7339	2.5252	1.1067	1.1067	1.1034		4.5529	4.5529	3.9516	5.5896	4.3934	4.3934	4.4991
H9	3.5760	3.2605	2.5229	2.1380	5.3550	5.0565	4.6573	4.5529		1.7546	1.1096	2.4966	3.0979	2.5435	2.1690
H10	3.5760	3.2605	2.5229	2.1380	5.0565	5.3550	4.6573	4.5529	1.7546		1.1096	2.4966	2.5435	3.0979	2.1690
C11	2.7967	2.5527	2.2132	1.5085	4.5953	4.5953	4.1862	3.9516	1.1096	1.1096		2.1821	2.1890	2.1890	1.5313
H12	3.7228	4.0868	4.3813	3.5169	6.0771	6.0771	6.0926	5.5896	2.4966	2.4966	2.1821		1.7830	1.7830	1.1029
H13	2.4233	2.9749	3.8875	2.8671	4.6412	4.9697	5.0571	4.3934	3.0979	2.5435	2.1890	1.7830		1.7826	1.1039
H14	2.4233	2.9749	3.8875	2.8671	4.9697	4.6412	5.0571	4.3934	2.5435	3.0979	2.1890	1.7830	1.7826		1.1039
C15	2.6327	2.9983	3.5542	2.5764	4.9900	4.9900	5.0507	4.4991	2.1690	2.1690	1.5313	1.1029	1.1039	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.231	H1	C2	C8	115.948
C2	C4	H3	118.069	C2	C4	C11	126.816
C2	C8	H5	111.464	C2	C8	H6	111.464
C2	C8	H7	111.568	H3	C4	C11	115.115
C4	C2	C8	124.821	C4	C11	H9	108.531
C4	C11	H10	108.531	C4	C11	C15	115.890
H5	C8	H6	106.299	H5	C8	H7	107.902
H6	C8	H7	107.902	H9	C11	H10	104.488
H9	C11	C15	109.394	H10	C11	C15	109.394
C11	C15	H12	110.816	C11	C15	H13	111.302
C11	C15	H14	111.302	H12	C15	H13	107.788
H12	C15	H14	107.788	H13	C15	H14	107.680

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

using model chemistry: PBEPBEultrafine/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
1	H	0.127
2	C	-0.090
3	H	0.120
4	C	-0.103
5	H	0.166
6	H	0.166
7	H	0.163
8	C	-0.534
9	H	0.159
10	H	0.159
11	C	-0.326
12	H	0.157
13	H	0.163
14	H	0.163
15	C	-0.490

	x	y	z	Total
	0.093	0.002	0.000	0.093
CHELPG
AIM
ESP

	x	y	z
x	10.845	0.622	0.000
y	0.622	8.013	0.000
z	0.000	0.000	5.824

<r²>	173.081
(<r²>)^1/2	13.156

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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