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	hartrees
Energy at 0K	-196.569703
Energy at 298.15K	-196.579688
HF Energy	-196.569703
Nuclear repulsion energy	170.622322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3036	64.40
2	A	3131	3013	18.35
3	A	3124	3006	27.51
4	A	3117	3000	37.51
5	A	3111	2994	39.38
6	A	3084	2968	6.15
7	A	3076	2961	23.24
8	A	3038	2924	41.62
9	A	3029	2915	38.47
10	A	3020	2907	33.98
11	A	1722	1658	4.98
12	A	1524	1467	5.65
13	A	1517	1460	6.68
14	A	1512	1456	4.20
15	A	1503	1446	5.77
16	A	1498	1442	1.38
17	A	1445	1391	8.08
18	A	1420	1367	1.22
19	A	1414	1361	2.26
20	A	1335	1285	7.52
21	A	1302	1253	0.23
22	A	1280	1232	0.15
23	A	1173	1129	0.36
24	A	1092	1051	5.27
25	A	1062	1022	2.40
26	A	1046	1007	0.07
27	A	1029	991	3.48
28	A	1005	968	0.39
29	A	937	902	10.76
30	A	863	831	1.36
31	A	789	759	4.96
32	A	718	691	39.48
33	A	563	542	5.84
34	A	465	448	1.28
35	A	296	284	0.04
36	A	254	244	0.01
37	A	214	206	0.01
38	A	138	133	0.51
39	A	56	54	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.192	-0.295	-0.415
H2	2.676	0.676	-0.568
H3	2.950	-0.994	-0.047
H4	1.842	-0.650	-1.390
C5	1.020	-0.177	0.578
H6	0.566	-1.162	0.729
H7	1.415	0.138	1.554
C8	-2.070	-0.682	-0.077
H9	-2.511	-0.926	-1.052
H10	-1.445	-1.523	0.231
H11	-2.901	-0.599	0.635
C12	-0.011	0.827	0.128
H13	0.370	1.843	0.012
C14	-1.308	0.615	-0.153
H15	-1.901	1.472	-0.476

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0959	1.0955	1.0949	1.5403	2.1690	2.1603	4.2927	4.7869	3.8923	5.2086	2.5304	2.8410	3.6249	4.4574
H2	1.0959		1.7713	1.7695	2.1875	3.0848	2.5265	4.9614	5.4502	4.7392	5.8463	2.7798	2.6489	4.0060	4.6463
H3	1.0955	1.7713		1.7747	2.1867	2.5126	2.4898	5.0298	5.5525	4.4349	5.9037	3.4804	3.8356	4.5526	5.4581
H4	1.0949	1.7695	1.7747		2.1843	2.5258	3.0771	4.1264	4.3741	3.7670	5.1570	2.8137	3.2169	3.6122	4.3979
C5	1.5403	2.1875	2.1867	2.1843		1.0950	1.0990	3.1992	3.9603	2.8298	3.9443	1.5081	2.1970	2.5653	3.5157
H6	2.1690	3.0848	2.5126	2.5258	1.0950		1.7584	2.7982	3.5627	2.1025	3.5137	2.1566	3.0963	2.7287	3.8042
H7	2.1603	2.5265	2.4898	3.0771	1.0990	1.7584		3.9348	4.8307	3.5622	4.4745	2.1315	2.5261	3.2492	4.1104
C8	4.2927	4.9614	5.0298	4.1264	3.1992	2.7982	3.9348		1.0970	1.0930	1.0972	2.5613	3.5131	1.5062	2.1968
H9	4.7869	5.4502	5.5525	4.3741	3.9603	3.5627	4.8307	1.0970		1.7721	1.7617	3.2730	4.1351	2.1512	2.5400
H10	3.8923	4.7392	4.4349	3.7670	2.8298	2.1025	3.5622	1.0930	1.7721		1.7716	2.7552	3.8312	2.1767	3.1111
H11	5.2086	5.8463	5.9037	5.1570	3.9443	3.5137	4.4745	1.0972	1.7617	1.7716		3.2625	4.1297	2.1523	2.5538
C12	2.5304	2.7798	3.4804	2.8137	1.5081	2.1566	2.1315	2.5613	3.2730	2.7552	3.2625		1.0918	1.3438	2.0859
H13	2.8410	2.6489	3.8356	3.2169	2.1970	3.0963	2.5261	3.5131	4.1351	3.8312	4.1297	1.0918		2.0862	2.3520
C14	3.6249	4.0060	4.5526	3.6122	2.5653	2.7287	3.2492	1.5062	2.1512	2.1767	2.1523	1.3438	2.0862		1.0909
H15	4.4574	4.6463	5.4581	4.3979	3.5157	3.8042	4.1104	2.1968	2.5400	3.1111	2.5538	2.0859	2.3520	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.627	C1	C5	H7	108.720
C1	C5	C12	112.214	H2	C1	H3	107.860
H2	C1	H4	107.746	H2	C1	C5	111.033
H3	C1	H4	108.234	H3	C1	C5	110.994
H4	C1	C5	110.841	C5	C12	H13	114.409
C5	C12	C14	128.096	H6	C5	H7	106.533
H6	C5	C12	110.884	H7	C5	C12	108.673
C8	C14	C12	127.883	C8	C14	H15	114.589
H9	C8	H10	108.026	H9	C8	H11	106.812
H9	C8	C14	110.468	H10	C8	H11	107.979
H10	C8	C14	112.782	H11	C8	C14	110.546
C12	C14	H15	117.527	H13	C12	C14	117.491

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

using model chemistry: TPSSh/6-31+G**

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	-0.584
2	H	0.153
3	H	0.153
4	H	0.159
5	C	-0.136
6	H	0.133
7	H	0.157
8	C	-0.656
9	H	0.162
10	H	0.145
11	H	0.162
12	C	-0.064
13	H	0.133
14	C	-0.058
15	H	0.140

	x	y	z	Total
	-0.010	-0.279	0.064	0.286
CHELPG
AIM
ESP

	x	y	z
x	11.963	0.303	0.476
y	0.303	8.239	-0.064
z	0.476	-0.064	7.464

<r²>	166.438
(<r²>)^1/2	12.901

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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