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	hartrees
Energy at 0K	-196.537317
Energy at 298.15K	-196.547433
Nuclear repulsion energy	171.194308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3023	27.69
2	A'	3115	2995	22.49
3	A'	3109	2989	30.84
4	A'	3105	2985	13.66
5	A'	3037	2920	22.65
6	A'	3020	2904	36.78
7	A'	3005	2890	31.01
8	A'	1746	1679	0.10
9	A'	1500	1443	5.21
10	A'	1485	1428	11.69
11	A'	1468	1412	4.08
12	A'	1410	1356	7.94
13	A'	1404	1350	0.05
14	A'	1374	1321	6.49
15	A'	1335	1283	0.91
16	A'	1315	1265	0.06
17	A'	1147	1103	0.65
18	A'	1096	1054	7.16
19	A'	1033	993	2.34
20	A'	955	919	9.43
21	A'	862	829	0.01
22	A'	584	561	0.79
23	A'	363	349	0.27
24	A'	199	192	0.35
25	A"	3104	2985	30.73
26	A"	3069	2951	19.98
27	A"	3023	2907	15.96
28	A"	1492	1435	7.61
29	A"	1471	1415	6.61
30	A"	1287	1238	0.23
31	A"	1102	1060	1.79
32	A"	1064	1023	0.55
33	A"	1009	970	32.43
34	A"	831	799	2.38
35	A"	713	685	0.62
36	A"	295	284	2.16
37	A"	223	215	0.07
38	A"	202	194	2.69
39	A"	129	124	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.724	-1.228	0.000
C2	-0.977	-0.170	0.000
H3	-0.274	1.784	0.000
C4	0.000	0.730	0.000
H5	-2.935	-0.269	0.877
H6	-2.935	-0.269	-0.877
H7	-2.606	1.231	0.000
C8	-2.435	0.153	0.000
H9	1.917	0.961	-0.868
H10	1.917	0.961	0.868
C11	1.474	0.458	0.000
H12	2.970	-1.102	0.000
H13	1.504	-1.527	0.882
H14	1.504	-1.527	-0.882
C15	1.883	-1.006	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0870	3.0448	2.0867	2.5647	2.5647	3.0963	2.1991	3.5382	3.5382	2.7694	3.6958	2.4145	2.4145	2.6161
C2	1.0870		2.0769	1.3284	2.1480	2.1480	2.1489	1.4938	3.2264	3.2264	2.5299	4.0553	2.9617	2.9617	2.9795
H3	3.0448	2.0769		1.0892	3.4740	3.4740	2.3969	2.7075	2.4958	2.4958	2.1934	4.3417	3.8596	3.8596	3.5264
C4	2.0867	1.3284	1.0892		3.2223	3.2223	2.6539	2.5026	2.1170	2.1170	1.4984	3.4893	2.8513	2.8513	2.5608
H5	2.5647	2.1480	3.4740	3.2223		1.7534	1.7686	1.0943	5.3014	5.0061	4.5538	6.0278	4.6139	4.9377	4.9526
H6	2.5647	2.1480	3.4740	3.2223	1.7534		1.7686	1.0943	5.0061	5.3014	4.5538	6.0278	4.9377	4.6139	4.9526
H7	3.0963	2.1489	2.3969	2.6539	1.7686	1.7686		1.0911	4.6135	4.6135	4.1523	6.0444	5.0273	5.0273	5.0155
C8	2.1991	1.4938	2.7075	2.5026	1.0943	1.0943	1.0911		4.5110	4.5110	3.9208	5.5491	4.3723	4.3723	4.4712
H9	3.5382	3.2264	2.4958	2.1170	5.3014	5.0061	4.6135	4.5110		1.7359	1.0969	2.4739	3.0697	2.5221	2.1507
H10	3.5382	3.2264	2.4958	2.1170	5.0061	5.3014	4.6135	4.5110	1.7359		1.0969	2.4739	2.5221	3.0697	2.1507
C11	2.7694	2.5299	2.1934	1.4984	4.5538	4.5538	4.1523	3.9208	1.0969	1.0969		2.1617	2.1720	2.1720	1.5203
H12	3.6958	4.0553	4.3417	3.4893	6.0278	6.0278	6.0444	5.5491	2.4739	2.4739	2.1617		1.7627	1.7627	1.0912
H13	2.4145	2.9617	3.8596	2.8513	4.6139	4.9377	5.0273	4.3723	3.0697	2.5221	2.1720	1.7627		1.7640	1.0920
H14	2.4145	2.9617	3.8596	2.8513	4.9377	4.6139	5.0273	4.3723	2.5221	3.0697	2.1720	1.7627	1.7640		1.0920
C15	2.6161	2.9795	3.5264	2.5608	4.9526	4.9526	5.0155	4.4712	2.1507	2.1507	1.5203	1.0912	1.0920	1.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.182	H1	C2	C8	115.986
C2	C4	H3	118.090	C2	C4	C11	126.908
C2	C8	H5	111.251	C2	C8	H6	111.251
C2	C8	H7	111.522	H3	C4	C11	115.002
C4	C2	C8	124.832	C4	C11	H9	108.321
C4	C11	H10	108.321	C4	C11	C15	116.060
H5	C8	H6	106.491	H5	C8	H7	108.057
H6	C8	H7	108.057	H9	C11	H10	104.599
H9	C11	C15	109.460	H10	C11	C15	109.460
C11	C15	H12	110.668	C11	C15	H13	111.442
C11	C15	H14	111.442	H12	C15	H13	107.687
H12	C15	H14	107.687	H13	C15	H14	107.742

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

using model chemistry: B3PW91/cc-pVTZ

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	0.106
2	C	-0.135
3	H	0.100
4	C	-0.135
5	H	0.091
6	H	0.091
7	H	0.086
8	C	-0.247
9	H	0.085
10	H	0.085
11	C	-0.109
12	H	0.093
13	H	0.094
14	H	0.094
15	C	-0.297

<r²>	170.966
(<r²>)^1/2	13.075

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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