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	hartrees
Energy at 0K	-196.271023
Energy at 298.15K	-196.281090
HF Energy	-196.056723
Nuclear repulsion energy	170.990934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3026	63.22
2	A	3171	3010	8.16
3	A	3161	3000	39.19
4	A	3157	2997	22.86
5	A	3151	2991	26.09
6	A	3123	2965	7.66
7	A	3121	2962	24.35
8	A	3078	2922	30.63
9	A	3070	2914	26.78
10	A	3061	2906	31.13
11	A	1753	1664	1.51
12	A	1558	1479	5.51
13	A	1549	1470	5.52
14	A	1547	1468	2.50
15	A	1535	1457	4.87
16	A	1532	1455	1.04
17	A	1477	1402	5.44
18	A	1456	1382	1.09
19	A	1450	1376	2.08
20	A	1371	1302	8.17
21	A	1330	1262	0.16
22	A	1309	1242	0.18
23	A	1197	1136	0.74
24	A	1118	1062	3.56
25	A	1089	1034	0.50
26	A	1075	1020	0.06
27	A	1054	1000	2.76
28	A	1013	962	0.22
29	A	959	910	8.93
30	A	881	836	1.29
31	A	809	768	2.91
32	A	732	695	28.81
33	A	574	545	6.03
34	A	475	451	1.16
35	A	310	294	0.03
36	A	261	248	0.02
37	A	225	214	0.01
38	A	135	128	0.29
39	A	56	53	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.156	-0.275	-0.421
H2	2.636	0.695	-0.519
H3	2.900	-1.000	-0.086
H4	1.776	-0.589	-1.392
C5	1.000	-0.191	0.585
H6	0.553	-1.168	0.680
H7	1.391	0.109	1.554
C8	-2.051	-0.646	-0.080
H9	-2.455	-0.886	-1.066
H10	-1.447	-1.482	0.249
H11	-2.888	-0.530	0.610
C12	0.013	0.792	0.135
H13	0.365	1.751	0.022
C14	-1.288	0.598	-0.150
H15	-1.807	1.426	-0.456

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0868	1.0922	1.0888	1.5348	2.1400	2.1529	4.2367	4.6953	3.8583	5.1546	2.4569	2.7397	3.5631	4.3123
H2	1.0868		1.7690	1.7754	2.1637	3.0412	2.4885	4.8952	5.3592	4.6910	5.7703	2.7050	2.5626	3.9433	4.5038
H3	1.0922	1.7690		1.7721	2.1717	2.4749	2.4891	4.9640	5.4453	4.3867	5.8491	3.4048	3.7425	4.4835	5.3085
H4	1.0888	1.7754	1.7721		2.1608	2.4749	3.0524	4.0457	4.2534	3.7251	5.0758	2.7101	3.0765	3.5127	4.2156
C5	1.5348	2.1637	2.1717	2.1608		1.0784	1.0880	3.1554	3.8915	2.7871	3.9028	1.4631	2.1191	2.5293	3.4023
H6	2.1400	3.0412	2.4749	2.4749	1.0784		1.7598	2.7625	3.4894	2.0700	3.5006	2.1043	2.9980	2.6828	3.6861
H7	2.1529	2.4885	2.4891	3.0524	1.0880	1.7598		3.8851	4.7595	3.5064	4.4291	2.0930	2.4698	3.2136	4.0012
C8	4.2367	4.8952	4.9640	4.0457	3.1554	2.7625	3.8851		1.0922	1.0832	1.0913	2.5251	3.4050	1.4607	2.1194
H9	4.6953	5.3592	5.4453	4.2534	3.8915	3.4894	4.7595	1.0922		1.7608	1.7676	3.2175	4.0115	2.0983	2.4772
H10	3.8583	4.6910	4.3867	3.7251	2.7871	2.0700	3.5064	1.0832	1.7608		1.7652	2.7054	3.7137	2.1243	3.0140
H11	5.1546	5.7703	5.8491	5.0758	3.9028	3.5006	4.4291	1.0913	1.7676	1.7652		3.2237	4.0165	2.0998	2.4756
C12	2.4569	2.7050	3.4048	2.7101	1.4631	2.1043	2.0930	2.5251	3.2175	2.7054	3.2237		1.0278	1.3468	2.0165
H13	2.7397	2.5626	3.7425	3.0765	2.1191	2.9980	2.4698	3.4050	4.0115	3.7137	4.0165	1.0278		2.0232	2.2480
C14	3.5631	3.9433	4.4835	3.5127	2.5293	2.6828	3.2136	1.4607	2.0983	2.1243	2.0998	1.3468	2.0232		1.0237
H15	4.3123	4.5038	5.3085	4.2156	3.4023	3.6861	4.0012	2.1194	2.4772	3.0140	2.4756	2.0165	2.2480	1.0237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.697	C1	C5	H7	109.158
C1	C5	C12	110.053	H2	C1	H3	108.556
H2	C1	H4	109.386	H2	C1	C5	110.076
H3	C1	H4	108.684	H3	C1	C5	110.382
H4	C1	C5	109.725	C5	C12	H13	115.470
C5	C12	C14	128.311	H6	C5	H7	108.645
H6	C5	C12	110.876	H7	C5	C12	109.377
C8	C14	C12	128.116	C8	C14	H15	115.983
H9	C8	H10	108.081	H9	C8	H11	108.105
H9	C8	C14	109.713	H10	C8	H11	108.541
H10	C8	C14	112.401	H11	C8	C14	109.888
C12	C14	H15	115.901	H13	C12	C14	116.219

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

using model chemistry: B2PLYP/6-31G*

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	-0.457
2	H	0.150
3	H	0.150
4	H	0.157
5	C	-0.318
6	H	0.152
7	H	0.153
8	C	-0.502
9	H	0.161
10	H	0.162
11	H	0.162
12	C	-0.121
13	H	0.139
14	C	-0.130
15	H	0.142

	x	y	z
x	10.429	0.315	0.674
y	0.315	7.208	-0.176
z	0.674	-0.176	5.928

<r²>	165.326
(<r²>)^1/2	12.858

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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