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	hartrees
Energy at 0K	-196.540382
Energy at 298.15K	-196.550509
HF Energy	-196.540382
Nuclear repulsion energy	171.176344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3023	26.83
2	A'	3139	2997	21.66
3	A'	3138	2997	36.75
4	A'	3133	2992	12.21
5	A'	3060	2922	22.04
6	A'	3049	2912	35.69
7	A'	3042	2905	32.43
8	A'	1772	1692	0.12
9	A'	1518	1450	5.89
10	A'	1507	1439	12.66
11	A'	1493	1426	4.46
12	A'	1435	1370	7.62
13	A'	1427	1362	2.09
14	A'	1394	1331	5.54
15	A'	1349	1288	0.98
16	A'	1323	1264	0.11
17	A'	1158	1106	0.76
18	A'	1100	1051	5.90
19	A'	1050	1003	2.11
20	A'	965	922	8.97
21	A'	873	833	0.01
22	A'	592	566	0.66
23	A'	377	360	0.29
24	A'	209	200	0.24
25	A"	3133	2992	34.45
26	A"	3108	2968	20.92
27	A"	3068	2930	15.45
28	A"	1501	1434	9.46
29	A"	1485	1418	8.76
30	A"	1308	1249	0.39
31	A"	1118	1068	1.81
32	A"	1080	1031	0.57
33	A"	1007	961	39.63
34	A"	843	805	2.21
35	A"	721	688	0.44
36	A"	293	280	2.81
37	A"	214	205	0.68
38	A"	198	189	2.16
39	A"	115	110	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.723	-1.225	0.000
C2	-0.973	-0.168	0.000
H3	-0.275	1.785	0.000
C4	0.000	0.731	0.000
H5	-2.931	-0.259	0.878
H6	-2.931	-0.259	-0.878
H7	-2.599	1.241	0.000
C8	-2.434	0.162	0.000
H9	1.919	0.952	-0.870
H10	1.919	0.952	0.870
C11	1.476	0.455	0.000
H12	2.962	-1.119	0.000
H13	1.491	-1.529	0.883
H14	1.491	-1.529	-0.883
C15	1.876	-1.015	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0863	3.0428	2.0858	2.5656	2.5656	3.0984	2.2027	3.5323	3.5323	2.7675	3.6866	2.4027	2.4027	2.6074
C2	1.0863		2.0737	1.3254	2.1476	2.1476	2.1511	1.4973	3.2217	3.2217	2.5277	4.0488	2.9505	2.9505	2.9728
H3	3.0428	2.0737		1.0885	3.4638	3.4638	2.3863	2.7004	2.5033	2.5033	2.1991	4.3488	3.8576	3.8576	3.5310
C4	2.0858	1.3254	1.0885		3.2159	3.2159	2.6482	2.4996	2.1189	2.1189	1.5021	3.4927	2.8485	2.8485	2.5634
H5	2.5656	2.1476	3.4638	3.2159		1.7569	1.7691	1.0934	5.2960	4.9990	4.5503	6.0201	4.6010	4.9267	4.9450
H6	2.5656	2.1476	3.4638	3.2159	1.7569		1.7691	1.0934	4.9990	5.2960	4.5503	6.0201	4.9267	4.6010	4.9450
H7	3.0984	2.1511	2.3863	2.6482	1.7691	1.7691		1.0914	4.6102	4.6102	4.1502	6.0409	5.0179	5.0179	5.0115
C8	2.2027	1.4973	2.7004	2.4996	1.0934	1.0934	1.0914		4.5090	4.5090	3.9212	5.5460	4.3640	4.3640	4.4679
H9	3.5323	3.2217	2.5033	2.1189	5.2960	4.9990	4.6102	4.5090		1.7403	1.0956	2.4765	3.0682	2.5180	2.1515
H10	3.5323	3.2217	2.5033	2.1189	4.9990	5.2960	4.6102	4.5090	1.7403		1.0956	2.4765	2.5180	3.0682	2.1515
C11	2.7675	2.5277	2.1991	1.5021	4.5503	4.5503	4.1502	3.9212	1.0956	1.0956		2.1644	2.1719	2.1719	1.5236
H12	3.6866	4.0488	4.3488	3.4927	6.0201	6.0201	6.0409	5.5460	2.4765	2.4765	2.1644		1.7643	1.7643	1.0910
H13	2.4027	2.9505	3.8576	2.8485	4.6010	4.9267	5.0179	4.3640	3.0682	2.5180	2.1719	1.7643		1.7660	1.0919
H14	2.4027	2.9505	3.8576	2.8485	4.9267	4.6010	5.0179	4.3640	2.5180	3.0682	2.1719	1.7643	1.7660		1.0919
C15	2.6074	2.9728	3.5310	2.5634	4.9450	4.9450	5.0115	4.4679	2.1515	2.1515	1.5236	1.0910	1.0919	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.407	H1	C2	C8	116.072
C2	C4	H3	118.095	C2	C4	C11	126.650
C2	C8	H5	111.021	C2	C8	H6	111.021
C2	C8	H7	111.426	H3	C4	C11	115.255
C4	C2	C8	124.521	C4	C11	H9	108.292
C4	C11	H10	108.292	C4	C11	C15	115.820
H5	C8	H6	106.914	H5	C8	H7	108.141
H6	C8	H7	108.141	H9	C11	H10	105.164
H9	C11	C15	109.369	H10	C11	C15	109.369
C11	C15	H12	110.662	C11	C15	H13	111.206
C11	C15	H14	111.206	H12	C15	H13	107.845
H12	C15	H14	107.845	H13	C15	H14	107.931

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

using model chemistry: wB97X-D/TZVP

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	0.141
2	C	-0.083
3	H	0.132
4	C	-0.189
5	H	0.124
6	H	0.124
7	H	0.125
8	C	-0.398
9	H	0.118
10	H	0.118
11	C	-0.188
12	H	0.130
13	H	0.124
14	H	0.124
15	C	-0.402

	x	y	z	Total
	0.099	0.016	0.000	0.101
CHELPG
AIM
ESP

	x	y	z
x	11.244	0.726	0.000
y	0.726	8.788	0.000
z	0.000	0.000	7.040

<r²>	170.864
(<r²>)^1/2	13.071

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

using model chemistry: wB97X-D/TZVP

States and conformations

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