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	hartrees
Energy at 0K	-195.409941
Energy at 298.15K	-195.420184
HF Energy	-195.409941
Nuclear repulsion energy	170.615863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3033	19.70
2	A'	3167	3002	17.29
3	A'	3159	2994	27.07
4	A'	3152	2988	10.96
5	A'	3085	2923	14.70
6	A'	3070	2910	25.61
7	A'	3068	2908	21.39
8	A'	1782	1689	0.10
9	A'	1580	1498	8.64
10	A'	1567	1485	13.86
11	A'	1547	1467	5.26
12	A'	1478	1401	7.04
13	A'	1472	1395	12.14
14	A'	1425	1350	3.15
15	A'	1394	1321	0.68
16	A'	1365	1294	1.84
17	A'	1176	1115	3.35
18	A'	1099	1042	5.32
19	A'	1083	1026	1.48
20	A'	979	928	10.65
21	A'	873	827	0.03
22	A'	601	569	1.31
23	A'	388	368	0.25
24	A'	229	217	0.36
25	A"	3160	2995	27.30
26	A"	3126	2963	19.12
27	A"	3096	2934	12.50
28	A"	1573	1491	9.66
29	A"	1553	1472	10.65
30	A"	1349	1279	0.01
31	A"	1154	1093	1.45
32	A"	1119	1061	0.90
33	A"	1027	974	41.92
34	A"	873	827	6.49
35	A"	741	703	0.94
36	A"	313	296	2.15
37	A"	229	217	2.20
38	A"	194	184	1.67
39	A"	117	111	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-0.710	-1.229	0.000
C2	-0.966	-0.172	0.000
H3	-0.278	1.795	0.000
C4	0.000	0.741	0.000
H5	-2.931	-0.273	0.883
H6	-2.931	-0.273	-0.883
H7	-2.605	1.233	0.000
C8	-2.438	0.151	0.000
H9	1.931	0.957	-0.878
H10	1.931	0.957	0.878
C11	1.485	0.467	0.000
H12	2.956	-1.136	0.000
H13	1.471	-1.523	0.888
H14	1.471	-1.523	-0.888
C15	1.868	-1.019	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0874	3.0543	2.0941	2.5743	2.5743	3.1070	2.2110	3.5391	3.5391	2.7747	3.6678	2.3730	2.3730	2.5867
C2	1.0874		2.0834	1.3292	2.1569	2.1569	2.1592	1.5066	3.2306	3.2306	2.5334	4.0389	2.9239	2.9239	2.9577
H3	3.0543	2.0834		1.0897	3.4773	3.4773	2.3940	2.7134	2.5201	2.5201	2.2073	4.3645	3.8537	3.8537	3.5387
C4	2.0941	1.3292	1.0897		3.2248	3.2248	2.6516	2.5079	2.1318	2.1318	1.5104	3.5016	2.8417	2.8417	2.5664
H5	2.5743	2.1569	3.4773	3.2248		1.7669	1.7759	1.0972	5.3152	5.0150	4.5644	6.0156	4.5758	4.9067	4.9364
H6	2.5743	2.1569	3.4773	3.2248	1.7669		1.7759	1.0972	5.0150	5.3152	4.5644	6.0156	4.9067	4.5758	4.9364
H7	3.1070	2.1592	2.3940	2.6516	1.7759	1.7759		1.0948	4.6286	4.6286	4.1619	6.0452	4.9997	4.9997	5.0083
C8	2.2110	1.5066	2.7134	2.5079	1.0972	1.0972	1.0948		4.5278	4.5278	3.9356	5.5452	4.3432	4.3432	4.4616
H9	3.5391	3.2306	2.5201	2.1318	5.3152	5.0150	4.6286	4.5278		1.7555	1.0994	2.4905	3.0788	2.5222	2.1634
H10	3.5391	3.2306	2.5201	2.1318	5.0150	5.3152	4.6286	4.5278	1.7555		1.0994	2.4905	2.5222	3.0788	2.1634
C11	2.7747	2.5334	2.2073	1.5104	4.5644	4.5644	4.1619	3.9356	1.0994	1.0994		2.1756	2.1791	2.1791	1.5348
H12	3.6678	4.0389	4.3645	3.5016	6.0156	6.0156	6.0452	5.5452	2.4905	2.4905	2.1756		1.7735	1.7735	1.0947
H13	2.3730	2.9239	3.8537	2.8417	4.5758	4.9067	4.9997	4.3432	3.0788	2.5222	2.1791	1.7735		1.7757	1.0953
H14	2.3730	2.9239	3.8537	2.8417	4.9067	4.5758	4.9997	4.3432	2.5222	3.0788	2.1791	1.7735	1.7757		1.0953
C15	2.5867	2.9577	3.5387	2.5664	4.9364	4.9364	5.0083	4.4616	2.1634	2.1634	1.5348	1.0947	1.0953	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.786	H1	C2	C8	115.992
C2	C4	H3	118.590	C2	C4	C11	126.176
C2	C8	H5	110.886	C2	C8	H6	110.886
C2	C8	H7	111.218	H3	C4	C11	115.234
C4	C2	C8	124.222	C4	C11	H9	108.517
C4	C11	H10	108.517	C4	C11	C15	114.868
H5	C8	H6	107.257	H5	C8	H7	108.224
H6	C8	H7	108.224	H9	C11	H10	105.949
H9	C11	C15	109.306	H10	C11	C15	109.306
C11	C15	H12	110.544	C11	C15	H13	110.787
C11	C15	H14	110.787	H12	C15	H13	108.158
H12	C15	H14	108.158	H13	C15	H14	108.308

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

using model chemistry: wB97X-D/3-21G*

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	0.203
2	C	-0.206
3	H	0.197
4	C	-0.174
5	H	0.218
6	H	0.218
7	H	0.213
8	C	-0.654
9	H	0.221
10	H	0.221
11	C	-0.472
12	H	0.209
13	H	0.210
14	H	0.210
15	C	-0.614

	x	y	z	Total
	0.066	-0.001	0.000	0.066
CHELPG
AIM
ESP

	x	y	z
x	9.594	0.711	0.000
y	0.711	7.357	0.000
z	0.000	0.000	5.247

<r²>	170.879
(<r²>)^1/2	13.072

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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