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	hartrees
Energy at 0K	-196.272408
Energy at 298.15K	-196.282545
HF Energy	-196.058093
Nuclear repulsion energy	170.556212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3032	27.95
2	A'	3159	2999	31.67
3	A'	3158	2997	34.40
4	A'	3150	2990	12.73
5	A'	3083	2927	19.98
6	A'	3065	2909	35.96
7	A'	3049	2894	35.11
8	A'	1764	1674	0.16
9	A'	1559	1480	4.20
10	A'	1545	1467	7.67
11	A'	1532	1454	1.07
12	A'	1465	1390	5.05
13	A'	1458	1384	1.16
14	A'	1414	1343	11.40
15	A'	1363	1294	0.79
16	A'	1351	1283	0.00
17	A'	1171	1112	1.40
18	A'	1111	1055	3.93
19	A'	1060	1006	2.17
20	A'	974	924	6.11
21	A'	877	832	0.03
22	A'	588	558	0.67
23	A'	369	351	0.17
24	A'	209	199	0.25
25	A"	3157	2997	35.14
26	A"	3120	2961	26.96
27	A"	3073	2917	23.78
28	A"	1549	1471	5.59
29	A"	1531	1453	5.49
30	A"	1322	1255	0.11
31	A"	1135	1077	1.41
32	A"	1091	1036	0.07
33	A"	1023	971	24.34
34	A"	841	798	2.54
35	A"	720	683	0.31
36	A"	306	290	1.62
37	A"	225	214	0.34
38	A"	202	191	1.94
39	A"	123	117	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.767	-1.201	0.000
C2	-0.989	-0.187	0.000
H3	-0.283	1.723	0.000
C4	0.000	0.720	0.000
H5	-2.917	-0.192	0.885
H6	-2.917	-0.192	-0.885
H7	-2.501	1.296	0.000
C8	-2.407	0.212	0.000
H9	1.894	0.923	-0.875
H10	1.894	0.923	0.875
C11	1.458	0.442	0.000
H12	2.968	-1.112	0.000
H13	1.494	-1.544	0.876
H14	1.494	-1.544	-0.876
C15	1.878	-1.033	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0379	2.9634	2.0680	2.5342	2.5342	3.0394	2.1643	3.5153	3.5153	2.7659	3.7362	2.4496	2.4496	2.6509
C2	1.0379		2.0359	1.3415	2.1217	2.1217	2.1176	1.4731	3.2106	3.2106	2.5265	4.0635	2.9626	2.9626	2.9893
H3	2.9634	2.0359		1.0424	3.3750	3.3750	2.2587	2.6066	2.4788	2.4788	2.1617	4.3132	3.8212	3.8212	3.5019
C4	2.0680	1.3415	1.0424		3.1821	3.1821	2.5665	2.4600	2.0960	2.0960	1.4843	3.4874	2.8506	2.8506	2.5686
H5	2.5342	2.1217	3.3750	3.1821		1.7694	1.7806	1.0984	5.2429	4.9389	4.5088	6.0219	4.6141	4.9387	4.9483
H6	2.5342	2.1217	3.3750	3.1821	1.7694		1.7806	1.0984	4.9389	5.2429	4.5088	6.0219	4.9387	4.6141	4.9483
H7	3.0394	2.1176	2.2587	2.5665	1.7806	1.7806		1.0879	4.4966	4.4966	4.0502	5.9753	4.9795	4.9795	4.9597
C8	2.1643	1.4731	2.6066	2.4600	1.0984	1.0984	1.0879		4.4463	4.4463	3.8720	5.5355	4.3672	4.3672	4.4623
H9	3.5153	3.2106	2.4788	2.0960	5.2429	4.9389	4.4966	4.4463		1.7491	1.0892	2.4613	3.0517	2.4995	2.1422
H10	3.5153	3.2106	2.4788	2.0960	4.9389	5.2429	4.4966	4.4463	1.7491		1.0892	2.4613	2.4995	3.0517	2.1422
C11	2.7659	2.5265	2.1617	1.4843	4.5088	4.5088	4.0502	3.8720	1.0892	1.0892		2.1663	2.1711	2.1711	1.5330
H12	3.7362	4.0635	4.3132	3.4874	6.0219	6.0219	5.9753	5.5355	2.4613	2.4613	2.1663		1.7682	1.7682	1.0925
H13	2.4496	2.9626	3.8212	2.8506	4.6141	4.9387	4.9795	4.3672	3.0517	2.4995	2.1711	1.7682		1.7526	1.0851
H14	2.4496	2.9626	3.8212	2.8506	4.9387	4.6141	4.9795	4.3672	2.4995	3.0517	2.1711	1.7682	1.7526		1.0851
C15	2.6509	2.9893	3.5019	2.5686	4.9483	4.9483	4.9597	4.4623	2.1422	2.1422	1.5330	1.0925	1.0851	1.0851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.176	H1	C2	C8	118.033
C2	C4	H3	116.749	C2	C4	C11	126.705
C2	C8	H5	110.341	C2	C8	H6	110.341
C2	C8	H7	110.656	H3	C4	C11	116.546
C4	C2	C8	121.791	C4	C11	H9	108.085
C4	C11	H10	108.085	C4	C11	C15	116.695
H5	C8	H6	107.301	H5	C8	H7	109.062
H6	C8	H7	109.062	H9	C11	H10	106.820
H9	C11	C15	108.372	H10	C11	C15	108.372
C11	C15	H12	110.070	C11	C15	H13	110.895
C11	C15	H14	110.895	H12	C15	H13	108.586
H12	C15	H14	108.586	H13	C15	H14	107.727

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

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	H	0.144
2	C	-0.121
3	H	0.136
4	C	-0.132
5	H	0.159
6	H	0.159
7	H	0.158
8	C	-0.498
9	H	0.153
10	H	0.153
11	C	-0.304
12	H	0.152
13	H	0.156
14	H	0.156
15	C	-0.469

	x	y	z
x	10.090	0.645	0.000
y	0.645	7.713	0.000
z	0.000	0.000	5.658

<r²>	171.980
(<r²>)^1/2	13.114

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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