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	hartrees
Energy at 0K	-196.287222
Energy at 298.15K	-196.297201
Nuclear repulsion energy	169.965005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3033	41.40
2	A'	3042	3010	37.47
3	A'	3037	3005	31.23
4	A'	3033	3001	12.19
5	A'	2969	2938	25.67
6	A'	2949	2919	43.58
7	A'	2932	2902	37.54
8	A'	1697	1679	0.11
9	A'	1478	1463	7.03
10	A'	1463	1447	12.99
11	A'	1441	1426	4.59
12	A'	1380	1365	10.32
13	A'	1374	1360	0.30
14	A'	1338	1324	7.36
15	A'	1302	1288	0.97
16	A'	1282	1269	0.01
17	A'	1121	1109	0.71
18	A'	1075	1064	7.11
19	A'	1010	999	2.39
20	A'	936	927	9.70
21	A'	845	836	0.03
22	A'	570	564	1.00
23	A'	356	353	0.27
24	A'	198	196	0.32
25	A"	3035	3004	39.42
26	A"	2996	2965	26.91
27	A"	2949	2918	21.54
28	A"	1471	1455	9.42
29	A"	1448	1433	8.77
30	A"	1261	1248	0.11
31	A"	1072	1061	1.18
32	A"	1030	1019	0.00
33	A"	967	957	34.54
34	A"	801	793	2.99
35	A"	685	678	0.45
36	A"	297	294	2.01
37	A"	222	219	0.37
38	A"	196	194	3.09
39	A"	126	125	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.726	-1.242	0.000
C2	-0.984	-0.175	0.000
H3	-0.278	1.800	0.000
C4	0.000	0.736	0.000
H5	-2.958	-0.283	0.883
H6	-2.958	-0.283	-0.883
H7	-2.632	1.230	0.000
C8	-2.451	0.145	0.000
H9	1.931	0.975	-0.875
H10	1.931	0.975	0.875
C11	1.482	0.466	0.000
H12	2.993	-1.103	0.000
H13	1.516	-1.533	0.889
H14	1.516	-1.533	-0.889
C15	1.897	-1.006	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0979	3.0744	2.1065	2.5845	2.5845	3.1217	2.2128	3.5693	3.5693	2.7908	3.7219	2.4297	2.4297	2.6336
C2	1.0979		2.0970	1.3408	2.1645	2.1645	2.1655	1.5008	3.2537	3.2537	2.5477	4.0846	2.9815	2.9815	2.9988
H3	3.0744	2.0970		1.1000	3.5063	3.5063	2.4215	2.7311	2.5153	2.5153	2.2088	4.3743	3.8888	3.8888	3.5503
C4	2.1065	1.3408	1.1000		3.2502	3.2502	2.6781	2.5210	2.1333	2.1333	1.5061	3.5132	2.8703	2.8703	2.5752
H5	2.5845	2.1645	3.5063	3.2502		1.7661	1.7819	1.1041	5.3451	5.0479	4.5876	6.0718	4.6455	4.9720	4.9870
H6	2.5845	2.1645	3.5063	3.2502	1.7661		1.7819	1.1041	5.0479	5.3451	4.5876	6.0718	4.9720	4.6455	4.9870
H7	3.1217	2.1655	2.4215	2.6781	1.7819	1.7819		1.1010	4.6531	4.6531	4.1842	6.0903	5.0634	5.0634	5.0510
C8	2.2128	1.5008	2.7311	2.5210	1.1041	1.1041	1.1010		4.5448	4.5448	3.9455	5.5853	4.3981	4.3981	4.4974
H9	3.5693	3.2537	2.5153	2.1333	5.3451	5.0479	4.6531	4.5448		1.7490	1.1074	2.4928	3.0944	2.5427	2.1656
H10	3.5693	3.2537	2.5153	2.1333	5.0479	5.3451	4.6531	4.5448	1.7490		1.1074	2.4928	2.5427	3.0944	2.1656
C11	2.7908	2.5477	2.2088	1.5061	4.5876	4.5876	4.1842	3.9455	1.1074	1.1074		2.1788	2.1880	2.1880	1.5288
H12	3.7219	4.0846	4.3743	3.5132	6.0718	6.0718	6.0903	5.5853	2.4928	2.4928	2.1788		1.7767	1.7767	1.1006
H13	2.4297	2.9815	3.8888	2.8703	4.6455	4.9720	5.0634	4.3981	3.0944	2.5427	2.1880	1.7767		1.7780	1.1017
H14	2.4297	2.9815	3.8888	2.8703	4.9720	4.6455	5.0634	4.3981	2.5427	3.0944	2.1880	1.7767	1.7780		1.1017
C15	2.6336	2.9988	3.5503	2.5752	4.9870	4.9870	5.0510	4.4974	2.1656	2.1656	1.5288	1.1006	1.1017	1.1017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.161	H1	C2	C8	115.890
C2	C4	H3	118.106	C2	C4	C11	126.897
C2	C8	H5	111.483	C2	C8	H6	111.483
C2	C8	H7	111.759	H3	C4	C11	114.997
C4	C2	C8	124.950	C4	C11	H9	108.460
C4	C11	H10	108.460	C4	C11	C15	116.099
H5	C8	H6	106.217	H5	C8	H7	107.818
H6	C8	H7	107.818	H9	C11	H10	104.308
H9	C11	C15	109.429	H10	C11	C15	109.429
C11	C15	H12	110.861	C11	C15	H13	111.536
C11	C15	H14	111.536	H12	C15	H13	107.557
H12	C15	H14	107.557	H13	C15	H14	107.595

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

using model chemistry: PBEPBE/6-311G*

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	0.183
2	C	-0.161
3	H	0.175
4	C	-0.168
5	H	0.222
6	H	0.222
7	H	0.216
8	C	-0.674
9	H	0.218
10	H	0.218
11	C	-0.435
12	H	0.217
13	H	0.221
14	H	0.221
15	C	-0.674

	x	y	z	Total
	0.095	0.025	0.000	0.098
CHELPG
AIM
ESP

	x	y	z
x	11.552	0.599	0.000
y	0.599	8.663	0.000
z	0.000	0.000	6.468

<r²>	173.311
(<r²>)^1/2	13.165

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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