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	hartrees
Energy at 0K	-196.253420
Energy at 298.15K	-196.263321
Nuclear repulsion energy	169.861987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3064	50.15
2	A	3064	3046	9.30
3	A	3055	3037	29.27
4	A	3051	3034	26.74
5	A	3047	3029	11.77
6	A	3012	2994	16.12
7	A	3010	2992	8.28
8	A	2968	2950	34.00
9	A	2957	2940	29.42
10	A	2944	2927	28.20
11	A	1692	1683	3.27
12	A	1430	1422	4.48
13	A	1419	1410	6.68
14	A	1414	1406	3.98
15	A	1402	1394	4.48
16	A	1401	1393	1.02
17	A	1376	1368	8.78
18	A	1340	1332	0.60
19	A	1333	1326	1.13
20	A	1273	1265	7.85
21	A	1249	1242	0.39
22	A	1225	1218	0.30
23	A	1129	1123	0.30
24	A	1050	1044	2.97
25	A	1023	1017	3.83
26	A	1008	1002	0.25
27	A	1007	1001	0.43
28	A	966	961	0.22
29	A	922	917	14.27
30	A	851	846	1.70
31	A	768	764	2.81
32	A	698	694	27.30
33	A	556	553	7.14
34	A	457	455	1.36
35	A	294	293	0.03
36	A	251	249	0.03
37	A	214	212	0.02
38	A	148	147	0.46
39	A	55	54	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	2.207	-0.278	-0.407
H2	2.701	0.710	-0.519
H3	2.973	-0.996	-0.049
H4	1.880	-0.600	-1.417
C5	1.016	-0.199	0.562
H6	0.555	-1.202	0.673
H7	1.398	0.076	1.572
C8	-2.079	-0.673	-0.086
H9	-2.546	-0.902	-1.068
H10	-1.450	-1.539	0.199
H11	-2.915	-0.608	0.644
C12	-0.009	0.818	0.138
H13	0.377	1.850	0.035
C14	-1.314	0.618	-0.143
H15	-1.905	1.500	-0.447

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1103	1.1090	1.1092	1.5379	2.1799	2.1679	4.3165	4.8400	3.9164	5.2396	2.5318	2.8414	3.6432	4.4804
H2	1.1103		1.7909	1.7881	2.1985	3.1117	2.5441	4.9947	5.5167	4.7757	5.8845	2.7898	2.6466	4.0334	4.6732
H3	1.1090	1.7909		1.7952	2.1992	2.5316	2.5016	5.0620	5.6134	4.4633	5.9410	3.4951	3.8528	4.5815	5.4937
H4	1.1092	1.7881	1.7952		2.1965	2.5473	3.1027	4.1777	4.4508	3.8196	5.2197	2.8280	3.2202	3.6483	4.4360
C5	1.5379	2.1985	2.1992	2.1965		1.1096	1.1144	3.1974	3.9804	2.8303	3.9532	1.5053	2.2101	2.5679	3.5268
H6	2.1799	3.1117	2.5316	2.5473	1.1096		1.7756	2.7917	3.5696	2.0881	3.5206	2.1652	3.1231	2.7335	3.8223
H7	2.1679	2.5441	2.5016	3.1027	1.1144	1.7756		3.9239	4.8460	3.5504	4.4640	2.1416	2.5594	3.2540	4.1246
C8	4.3165	4.9947	5.0620	4.1777	3.1974	2.7917	3.9239		1.1117	1.1069	1.1119	2.5616	3.5230	1.5018	2.2104
H9	4.8400	5.5167	5.6134	4.4508	3.9804	3.5696	4.8460	1.1117		1.7926	1.7760	3.2946	4.1634	2.1642	2.5627
H10	3.9164	4.7757	4.4633	3.8196	2.8303	2.0881	3.5504	1.1069	1.7926		1.7914	2.7641	3.8535	2.1879	3.1403
H11	5.2396	5.8845	5.9410	5.2197	3.9532	3.5206	4.4640	1.1119	1.7760	1.7914		3.2771	4.1532	2.1647	2.5804
C12	2.5318	2.7898	3.4951	2.8280	1.5053	2.1652	2.1416	2.5616	3.2946	2.7641	3.2771		1.1057	1.3503	2.0982
H13	2.8414	2.6466	3.8528	3.2202	2.2101	3.1231	2.5594	3.5230	4.1634	3.8535	4.1532	1.1057		2.0997	2.3581
C14	3.6432	4.0334	4.5815	3.6483	2.5679	2.7335	3.2540	1.5018	2.1642	2.1879	2.1647	1.3503	2.0997		1.1047
H15	4.4804	4.6732	5.4937	4.4360	3.5268	3.8223	4.1246	2.2104	2.5627	3.1403	2.5804	2.0982	2.3581	1.1047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.798	C1	C5	H7	108.594
C1	C5	C12	112.600	H2	C1	H3	107.598
H2	C1	H4	107.337	H2	C1	C5	111.210
H3	C1	H4	108.054	H3	C1	C5	111.343
H4	C1	C5	111.118	C5	C12	H13	114.795
C5	C12	C14	128.041	H6	C5	H7	105.952
H6	C5	C12	110.890	H7	C5	C12	108.757
C8	C14	C12	127.755	C8	C14	H15	115.153
H9	C8	H10	107.801	H9	C8	H11	106.020
H9	C8	C14	110.929	H10	C8	H11	107.673
H10	C8	C14	113.139	H11	C8	C14	110.952
C12	C14	H15	117.091	H13	C12	C14	117.158

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.062
2	H	0.032
3	H	0.026
4	H	0.038
5	C	-0.026
6	H	0.016
7	H	0.035
8	C	-0.021
9	H	0.046
10	H	0.030
11	H	0.047
12	C	-0.044
13	H	-0.015
14	C	-0.091
15	H	-0.010

	x	y	z	Total
	-0.043	-0.268	0.058	0.278
CHELPG
AIM
ESP

	x	y	z
x	11.817	0.336	0.627
y	0.336	8.126	-0.190
z	0.627	-0.190	6.629

<r²>	167.560
(<r²>)^1/2	12.944

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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