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	hartrees
Energy at 0K	-196.420056
Energy at 298.15K	-196.430002
Nuclear repulsion energy	169.094060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3049	37.10
2	A'	3039	3015	40.17
3	A'	3039	3015	31.17
4	A'	3031	3008	12.18
5	A'	2971	2948	23.39
6	A'	2946	2923	43.66
7	A'	2924	2902	40.16
8	A'	1691	1678	0.26
9	A'	1486	1475	3.55
10	A'	1470	1459	6.28
11	A'	1452	1441	1.08
12	A'	1391	1380	2.77
13	A'	1386	1376	0.78
14	A'	1344	1334	18.06
15	A'	1309	1299	0.83
16	A'	1290	1280	0.02
17	A'	1115	1107	1.13
18	A'	1053	1045	5.46
19	A'	1014	1006	1.58
20	A'	929	922	6.98
21	A'	833	826	0.01
22	A'	567	563	0.70
23	A'	355	353	0.23
24	A'	197	196	0.29
25	A"	3036	3012	38.58
26	A"	2987	2964	30.79
27	A"	2939	2917	27.20
28	A"	1477	1465	4.16
29	A"	1457	1446	4.33
30	A"	1260	1250	0.09
31	A"	1078	1070	1.05
32	A"	1036	1029	0.00
33	A"	985	977	19.08
34	A"	804	798	2.58
35	A"	691	686	0.34
36	A"	291	289	1.66
37	A"	218	216	0.02
38	A"	195	194	2.09
39	A"	120	119	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.745	-1.240	0.000
C2	-0.993	-0.172	0.000
H3	-0.273	1.801	0.000
C4	0.000	0.736	0.000
H5	-2.977	-0.265	0.884
H6	-2.977	-0.265	-0.884
H7	-2.639	1.248	0.000
C8	-2.468	0.160	0.000
H9	1.942	0.969	-0.876
H10	1.942	0.969	0.876
C11	1.492	0.462	0.000
H12	3.009	-1.115	0.000
H13	1.530	-1.547	0.890
H14	1.530	-1.547	-0.890
C15	1.912	-1.021	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0966	3.0778	2.1122	2.5913	2.5913	3.1268	2.2196	3.5876	3.5876	2.8109	3.7562	2.4619	2.4619	2.6659
C2	1.0966		2.1007	1.3459	2.1739	2.1739	2.1736	1.5113	3.2692	3.2692	2.5648	4.1119	3.0081	3.0081	3.0267
H3	3.0778	2.1007		1.0993	3.5162	3.5162	2.4306	2.7410	2.5230	2.5230	2.2154	4.3900	3.9054	3.9054	3.5690
C4	2.1122	1.3459	1.0993		3.2629	3.2629	2.6884	2.5342	2.1434	2.1434	1.5171	3.5328	2.8890	2.8890	2.5969
H5	2.5913	2.1739	3.5162	3.2629		1.7684	1.7840	1.1051	5.3686	5.0718	4.6133	6.1105	4.6858	5.0104	5.0255
H6	2.5913	2.1739	3.5162	3.2629	1.7684		1.7840	1.1051	5.0718	5.3686	4.6133	6.1105	5.0104	4.6858	5.0255
H7	3.1268	2.1736	2.4306	2.6884	1.7840	1.7840		1.1014	4.6730	4.6730	4.2054	6.1225	5.0975	5.0975	5.0853
C8	2.2196	1.5113	2.7410	2.5342	1.1051	1.1051	1.1014		4.5685	4.5685	3.9713	5.6231	4.4368	4.4368	4.5359
H9	3.5876	3.2692	2.5230	2.1434	5.3686	5.0718	4.6730	4.5685		1.7519	1.1080	2.4996	3.1017	2.5501	2.1749
H10	3.5876	3.2692	2.5230	2.1434	5.0718	5.3686	4.6730	4.5685	1.7519		1.1080	2.4996	2.5501	3.1017	2.1749
C11	2.8109	2.5648	2.2154	1.5171	4.6133	4.6133	4.2054	3.9713	1.1080	1.1080		2.1879	2.1975	2.1975	1.5412
H12	3.7562	4.1119	4.3900	3.5328	6.1105	6.1105	6.1225	5.6231	2.4996	2.4996	2.1879		1.7796	1.7796	1.1012
H13	2.4619	3.0081	3.9054	2.8890	4.6858	5.0104	5.0975	4.4368	3.1017	2.5501	2.1975	1.7796		1.7795	1.1019
H14	2.4619	3.0081	3.9054	2.8890	5.0104	4.6858	5.0975	4.4368	2.5501	3.1017	2.1975	1.7796	1.7795		1.1019
C15	2.6659	3.0267	3.5690	2.5969	5.0255	5.0255	5.0853	4.5359	2.1749	2.1749	1.5412	1.1012	1.1019	1.1019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.359	H1	C2	C8	115.755
C2	C4	H3	118.082	C2	C4	C11	127.137
C2	C8	H5	111.435	C2	C8	H6	111.435
C2	C8	H7	111.639	H3	C4	C11	114.781
C4	C2	C8	124.886	C4	C11	H9	108.473
C4	C11	H10	108.473	C4	C11	C15	116.229
H5	C8	H6	106.280	H5	C8	H7	107.903
H6	C8	H7	107.903	H9	C11	H10	104.484
H9	C11	C15	109.268	H10	C11	C15	109.268
C11	C15	H12	110.677	C11	C15	H13	111.400
C11	C15	H14	111.400	H12	C15	H13	107.751
H12	C15	H14	107.751	H13	C15	H14	107.693

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

using model chemistry: BLYP/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	H	0.054
2	C	-0.030
3	H	0.046
4	C	-0.037
5	H	0.099
6	H	0.099
7	H	0.094
8	C	-0.320
9	H	0.089
10	H	0.089
11	C	-0.174
12	H	0.085
13	H	0.097
14	H	0.097
15	C	-0.287

<r²>	174.983
(<r²>)^1/2	13.228

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

using model chemistry: BLYP/6-31G**

States and conformations

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