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	hartrees
Energy at 0K	-196.507686
Energy at 298.15K	-196.517668
Nuclear repulsion energy	171.064218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3046	46.70
2	A	3156	3025	13.03
3	A	3148	3017	15.27
4	A	3141	3010	33.02
5	A	3136	3005	29.55
6	A	3108	2978	4.73
7	A	3104	2974	16.94
8	A	3053	2926	33.73
9	A	3045	2918	30.04
10	A	3041	2914	27.73
11	A	1753	1680	4.72
12	A	1483	1421	6.33
13	A	1475	1414	7.51
14	A	1471	1409	5.01
15	A	1459	1398	2.88
16	A	1454	1394	3.98
17	A	1432	1372	8.92
18	A	1390	1332	2.79
19	A	1384	1326	1.83
20	A	1320	1264	4.43
21	A	1295	1241	0.14
22	A	1269	1216	0.21
23	A	1167	1118	0.19
24	A	1090	1044	4.16
25	A	1054	1010	3.78
26	A	1048	1004	1.90
27	A	1044	1000	0.46
28	A	1001	959	0.43
29	A	949	910	13.00
30	A	876	839	1.33
31	A	787	754	4.30
32	A	713	684	35.27
33	A	571	547	6.41
34	A	469	449	1.44
35	A	299	286	0.02
36	A	255	245	0.05
37	A	215	206	0.01
38	A	125	120	0.41
39	A	44	43	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.201	-0.266	-0.403
H2	2.690	0.714	-0.478
H3	2.951	-0.989	-0.059
H4	1.882	-0.557	-1.412
C5	1.008	-0.213	0.553
H6	0.554	-1.208	0.632
H7	1.374	0.040	1.561
C8	-2.073	-0.666	-0.090
H9	-2.539	-0.873	-1.064
H10	-1.450	-1.527	0.176
H11	-2.890	-0.603	0.642
C12	-0.009	0.808	0.140
H13	0.375	1.829	0.049
C14	-1.305	0.617	-0.136
H15	-1.886	1.496	-0.428

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0982	1.0974	1.0973	1.5294	2.1613	2.1529	4.3035	4.8245	3.9053	5.2083	2.5158	2.8154	3.6246	4.4503
H2	1.0982		1.7740	1.7723	2.1800	3.0810	2.5195	4.9740	5.4965	4.7528	5.8424	2.7702	2.6232	4.0104	4.6425
H3	1.0974	1.7740		1.7773	2.1797	2.5040	2.4842	5.0337	5.5826	4.4393	5.8957	3.4681	3.8198	4.5490	5.4503
H4	1.0973	1.7723	1.7773		2.1777	2.5226	3.0746	4.1710	4.4464	3.8158	5.1959	2.8012	3.1780	3.6277	4.4022
C5	1.5294	2.1800	2.1797	2.1777		1.0971	1.1018	3.1797	3.9543	2.8126	3.9191	1.4986	2.1963	2.5518	3.5010
H6	2.1613	3.0810	2.5040	2.5226	1.0971		1.7590	2.7771	3.5434	2.0793	3.4969	2.1500	3.0976	2.7153	3.7928
H7	2.1529	2.5195	2.4842	3.0746	1.1018	1.7590		3.8863	4.7999	3.5137	4.4091	2.1259	2.5466	3.2228	4.0868
C8	4.3035	4.9740	5.0337	4.1710	3.1797	2.7771	3.8863		1.0996	1.0950	1.0998	2.5471	3.4980	1.4963	2.1963
H9	4.8245	5.4965	5.5826	4.4464	3.9543	3.5434	4.7999	1.0996		1.7753	1.7630	3.2685	4.1272	2.1464	2.5384
H10	3.9053	4.7528	4.4393	3.8158	2.8126	2.0793	3.5137	1.0950	1.7753		1.7739	2.7441	3.8218	2.1712	3.1129
H11	5.2083	5.8424	5.8957	5.1959	3.9191	3.4969	4.4091	1.0998	1.7630	1.7739		3.2478	4.1144	2.1469	2.5611
C12	2.5158	2.7702	3.4681	2.8012	1.4986	2.1500	2.1259	2.5471	3.2685	2.7441	3.2478		1.0943	1.3388	2.0786
H13	2.8154	2.6232	3.8198	3.1780	2.1963	3.0976	2.5466	3.4980	4.1272	3.8218	4.1144	1.0943		2.0792	2.3344
C14	3.6246	4.0104	4.5490	3.6277	2.5518	2.7153	3.2228	1.4963	2.1464	2.1712	2.1469	1.3388	2.0792		1.0934
H15	4.4503	4.6425	5.4503	4.4022	3.5010	3.7928	4.0868	2.1963	2.5384	3.1129	2.5611	2.0786	2.3344	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.654	C1	C5	H7	108.733
C1	C5	C12	112.370	H2	C1	H3	107.800
H2	C1	H4	107.653	H2	C1	C5	111.065
H3	C1	H4	108.153	H3	C1	C5	111.092
H4	C1	C5	110.933	C5	C12	H13	114.884
C5	C12	C14	128.046	H6	C5	H7	106.251
H6	C5	C12	110.900	H7	C5	C12	108.718
C8	C14	C12	127.808	C8	C14	H15	115.118
H9	C8	H10	107.986	H9	C8	H11	106.562
H9	C8	C14	110.624	H10	C8	H11	107.850
H10	C8	C14	112.916	H11	C8	C14	110.645
C12	C14	H15	117.074	H13	C12	C14	117.068

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

using model chemistry: mPW1PW91/aug-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	0.315
2	H	-0.112
3	H	-0.154
4	H	-0.130
5	C	0.332
6	H	-0.239
7	H	-0.102
8	C	0.130
9	H	0.022
10	H	-0.301
11	H	0.015
12	C	0.991
13	H	-0.625
14	C	0.426
15	H	-0.568

	x	y	z	Total
	-0.010	-0.297	0.072	0.306
CHELPG
AIM
ESP

	x	y	z
x	12.493	0.288	0.381
y	0.288	8.836	-0.075
z	0.381	-0.075	8.038

<r²>	165.935
(<r²>)^1/2	12.882

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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