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	hartrees
Energy at 0K	-195.401153
Energy at 298.15K	-195.411260
Nuclear repulsion energy	171.080541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3037	52.82
2	A	3146	3018	10.33
3	A	3141	3013	28.83
4	A	3134	3006	15.79
5	A	3126	3000	15.74
6	A	3108	2982	2.12
7	A	3089	2964	18.42
8	A	3054	2930	25.74
9	A	3047	2923	20.48
10	A	3042	2919	24.05
11	A	1741	1670	0.88
12	A	1565	1501	9.71
13	A	1559	1495	9.04
14	A	1555	1492	8.09
15	A	1548	1486	8.24
16	A	1536	1474	3.00
17	A	1468	1408	8.66
18	A	1457	1398	7.85
19	A	1447	1388	3.33
20	A	1363	1308	0.97
21	A	1338	1283	1.01
22	A	1317	1264	0.67
23	A	1194	1146	2.76
24	A	1119	1074	5.57
25	A	1098	1054	0.01
26	A	1079	1036	0.61
27	A	1031	990	1.05
28	A	1022	980	3.46
29	A	946	907	13.95
30	A	874	839	2.34
31	A	814	781	5.34
32	A	736	706	47.10
33	A	583	559	8.49
34	A	486	466	2.33
35	A	314	301	0.04
36	A	260	250	0.07
37	A	224	214	0.02
38	A	135	129	0.42
39	A	59	56	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.154	-0.315	-0.430
H2	2.633	0.652	-0.626
H3	2.919	-1.010	-0.063
H4	1.755	-0.698	-1.376
C5	1.014	-0.154	0.603
H6	0.553	-1.129	0.795
H7	1.443	0.196	1.554
C8	-2.036	-0.693	-0.066
H9	-2.446	-0.980	-1.045
H10	-1.397	-1.507	0.288
H11	-2.886	-0.600	0.625
C12	-0.011	0.843	0.125
H13	0.374	1.855	-0.009
C14	-1.295	0.615	-0.169
H15	-1.896	1.453	-0.522

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0969	1.0966	1.0956	1.5466	2.1737	2.1681	4.2231	4.6888	3.8139	5.1567	2.5172	2.8381	3.5815	4.4198
H2	1.0969		1.7781	1.7757	2.1868	3.0850	2.5253	4.8911	5.3513	4.6621	5.7952	2.7552	2.6326	3.9542	4.5997
H3	1.0966	1.7781		1.7819	2.1919	2.5192	2.4991	4.9655	5.4545	4.3588	5.8595	3.4718	3.8324	4.5173	5.4275
H4	1.0956	1.7757	1.7819		2.1817	2.5184	3.0785	4.0116	4.2243	3.6552	5.0549	2.7832	3.2083	3.5331	4.3227
C5	1.5466	2.1868	2.1919	2.1817		1.0952	1.1003	3.1688	3.9203	2.7822	3.9247	1.5077	2.1956	2.5529	3.5092
H6	2.1737	3.0850	2.5192	2.5184	1.0952		1.7672	2.7636	3.5217	2.0502	3.4834	2.1578	3.0957	2.7177	3.7948
H7	2.1681	2.5253	2.4991	3.0785	1.1003	1.7672		3.9392	4.8227	3.5448	4.4975	2.1386	2.5173	3.2615	4.1272
C8	4.2231	4.8911	4.9655	4.0116	3.1688	2.7636	3.9392		1.0990	1.0935	1.0990	2.5487	3.5075	1.5067	2.1988
H9	4.6888	5.3513	5.4545	4.2243	3.9203	3.5217	4.8227	1.0990		1.7755	1.7680	3.2589	4.1308	2.1532	2.5494
H10	3.8139	4.6621	4.3588	3.6552	2.7822	2.0502	3.5448	1.0935	1.7755		1.7753	2.7324	3.8109	2.1723	3.1089
H11	5.1567	5.7952	5.8595	5.0549	3.9247	3.4834	4.4975	1.0990	1.7680	1.7753		3.2545	4.1290	2.1531	2.5517
C12	2.5172	2.7552	3.4718	2.7832	1.5077	2.1578	2.1386	2.5487	3.2589	2.7324	3.2545		1.0911	1.3364	2.0838
H13	2.8381	2.6326	3.8324	3.2083	2.1956	3.0957	2.5173	3.5075	4.1308	3.8109	4.1290	1.0911		2.0851	2.3609
C14	3.5815	3.9542	4.5173	3.5331	2.5529	2.7177	3.2615	1.5067	2.1532	2.1723	2.1531	1.3364	2.0851		1.0904
H15	4.4198	4.5997	5.4275	4.3227	3.5092	3.7948	4.1272	2.1988	2.5494	3.1089	2.5517	2.0838	2.3609	1.0904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.545	C1	C5	H7	108.820
C1	C5	C12	110.999	H2	C1	H3	108.317
H2	C1	H4	108.171	H2	C1	C5	110.478
H3	C1	H4	108.750	H3	C1	C5	110.896
H4	C1	C5	110.153	C5	C12	H13	114.357
C5	C12	C14	127.584	H6	C5	H7	107.206
H6	C5	C12	110.994	H7	C5	C12	109.175
C8	C14	C12	127.278	C8	C14	H15	114.745
H9	C8	H10	108.157	H9	C8	H11	107.098
H9	C8	C14	110.466	H10	C8	H11	108.132
H10	C8	C14	112.345	H11	C8	C14	110.459
C12	C14	H15	117.976	H13	C12	C14	118.043

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

using model chemistry: B3PW91/3-21G*

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	-0.606
2	H	0.208
3	H	0.207
4	H	0.218
5	C	-0.502
6	H	0.220
7	H	0.224
8	C	-0.675
9	H	0.223
10	H	0.220
11	H	0.223
12	C	-0.167
13	H	0.201
14	C	-0.197
15	H	0.203

	x	y	z	Total
	-0.014	-0.203	-0.006	0.203
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	163.495
(<r²>)^1/2	12.787

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

using model chemistry: B3PW91/3-21G*

States and conformations

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