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	hartrees
Energy at 0K	-196.507992
Energy at 298.15K	-196.517986
Nuclear repulsion energy	169.581263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3047	93.33
2	A	3144	3022	14.53
3	A	3135	3013	67.95
4	A	3129	3008	33.21
5	A	3122	3001	27.86
6	A	3098	2977	5.32
7	A	3092	2972	36.50
8	A	3035	2918	33.54
9	A	3029	2911	46.21
10	A	3027	2909	39.51
11	A	1727	1660	3.48
12	A	1530	1470	16.74
13	A	1522	1463	5.52
14	A	1520	1461	10.82
15	A	1514	1456	11.46
16	A	1510	1451	4.44
17	A	1448	1391	15.26
18	A	1437	1381	5.89
19	A	1426	1371	3.08
20	A	1350	1298	1.23
21	A	1313	1262	0.71
22	A	1287	1237	0.62
23	A	1184	1138	2.12
24	A	1104	1062	5.75
25	A	1081	1039	0.45
26	A	1064	1023	0.62
27	A	1048	1007	2.99
28	A	1025	985	0.33
29	A	950	913	16.75
30	A	870	836	2.97
31	A	806	775	6.88
32	A	729	701	54.69
33	A	575	552	8.51
34	A	470	452	1.95
35	A	301	289	0.04
36	A	258	248	0.18
37	A	212	204	0.03
38	A	131	126	0.56
39	A	48	46	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.231	-0.263	-0.407
H2	2.711	0.723	-0.473
H3	2.985	-0.983	-0.063
H4	1.916	-0.550	-1.418
C5	1.018	-0.224	0.558
H6	0.567	-1.221	0.619
H7	1.382	0.018	1.569
C8	-2.102	-0.670	-0.094
H9	-2.564	-0.874	-1.071
H10	-1.480	-1.531	0.171
H11	-2.920	-0.606	0.638
C12	-0.008	0.812	0.144
H13	0.384	1.830	0.059
C14	-1.319	0.626	-0.135
H15	-1.901	1.504	-0.424

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0986	1.0982	1.0973	1.5498	2.1770	2.1688	4.3628	4.8790	3.9641	5.2665	2.5439	2.8291	3.6696	4.4937
H2	1.0986		1.7759	1.7737	2.1965	3.0936	2.5367	5.0246	5.5438	4.8024	5.8912	2.7897	2.6308	4.0457	4.6779
H3	1.0982	1.7759		1.7792	2.1977	2.5236	2.4967	5.0965	5.6412	4.5049	5.9581	3.4963	3.8325	4.5957	5.4945
H4	1.0973	1.7737	1.7792		2.1947	2.5338	3.0874	4.2323	4.5055	3.8760	5.2554	2.8287	3.1930	3.6744	4.4479
C5	1.5498	2.1965	2.1977	2.1947		1.0968	1.1019	3.2184	3.9885	2.8463	3.9571	1.5157	2.2057	2.5816	3.5313
H6	2.1770	3.0936	2.5236	2.5338	1.0968		1.7616	2.8170	3.5753	2.1185	3.5406	2.1662	3.1072	2.7457	3.8220
H7	2.1688	2.5367	2.4967	3.0874	1.1019	1.7616		3.9215	4.8312	3.5424	4.4453	2.1436	2.5607	3.2513	4.1183
C8	4.3628	5.0246	5.0965	4.2323	3.2184	2.8170	3.9215		1.0998	1.0948	1.1000	2.5763	3.5287	1.5142	2.2080
H9	4.8790	5.5438	5.6412	4.5055	3.9885	3.5753	4.8312	1.0998		1.7750	1.7666	3.2942	4.1567	2.1621	2.5518
H10	3.9641	4.8024	4.5049	3.8760	2.8463	2.1185	3.5424	1.0948	1.7750		1.7738	2.7677	3.8450	2.1846	3.1216
H11	5.2665	5.8912	5.9581	5.2554	3.9571	3.5406	4.4453	1.1000	1.7666	1.7738		3.2761	4.1453	2.1625	2.5727
C12	2.5439	2.7897	3.4963	2.8287	1.5157	2.1662	2.1436	2.5763	3.2942	2.7677	3.2761		1.0936	1.3534	2.0939
H13	2.8291	2.6308	3.8325	3.1930	2.2057	3.1072	2.5607	3.5287	4.1567	3.8450	4.1453	1.0936		2.0950	2.3584
C14	3.6696	4.0457	4.5957	3.6744	2.5816	2.7457	3.2513	1.5142	2.1621	2.1846	2.1625	1.3534	2.0950		1.0924
H15	4.4937	4.6779	5.4945	4.4479	3.5313	3.8220	4.1183	2.2080	2.5518	3.1216	2.5727	2.0939	2.3584	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.490	C1	C5	H7	108.565
C1	C5	C12	112.159	H2	C1	H3	107.878
H2	C1	H4	107.759	H2	C1	C5	110.915
H3	C1	H4	108.270	H3	C1	C5	111.034
H4	C1	C5	110.854	C5	C12	H13	114.448
C5	C12	C14	128.171	H6	C5	H7	106.489
H6	C5	C12	111.013	H7	C5	C12	108.932
C8	C14	C12	127.809	C8	C14	H15	114.828
H9	C8	H10	107.956	H9	C8	H11	106.852
H9	C8	C14	110.606	H10	C8	H11	107.841
H10	C8	C14	112.729	H11	C8	C14	110.626
C12	C14	H15	117.363	H13	C12	C14	117.379

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

using model chemistry: B3LYP/LANL2DZ

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	C	-0.627
2	H	0.195
3	H	0.199
4	H	0.207
5	C	-0.387
6	H	0.188
7	H	0.185
8	C	-0.688
9	H	0.208
10	H	0.208
11	H	0.209
12	C	-0.120
13	H	0.190
14	C	-0.157
15	H	0.190

	x	y	z	Total
	-0.006	-0.232	0.034	0.235
CHELPG
AIM
ESP

	x	y	z
x	10.650	0.312	0.631
y	0.312	6.986	-0.102
z	0.631	-0.102	5.967

<r²>	168.601
(<r²>)^1/2	12.985

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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