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	hartrees
Energy at 0K	-196.263431
Energy at 298.15K	-196.273402
Nuclear repulsion energy	169.984962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3050	29.26
2	A'	3059	3027	27.24
3	A'	3053	3022	23.70
4	A'	3048	3017	10.76
5	A'	2977	2946	20.13
6	A'	2955	2924	36.08
7	A'	2937	2906	31.61
8	A'	1698	1681	0.18
9	A'	1458	1443	4.47
10	A'	1442	1427	8.22
11	A'	1420	1406	2.60
12	A'	1362	1347	5.90
13	A'	1355	1341	0.08
14	A'	1324	1311	10.97
15	A'	1294	1281	0.62
16	A'	1271	1258	0.19
17	A'	1115	1104	0.47
18	A'	1075	1064	7.66
19	A'	999	989	2.62
20	A'	933	924	8.78
21	A'	843	834	0.10
22	A'	567	561	0.97
23	A'	352	348	0.22
24	A'	196	194	0.32
25	A"	3051	3019	26.37
26	A"	3008	2977	19.23
27	A"	2958	2928	17.32
28	A"	1448	1433	5.50
29	A"	1428	1413	5.02
30	A"	1244	1231	0.08
31	A"	1064	1053	1.36
32	A"	1023	1013	0.07
33	A"	984	973	19.31
34	A"	799	791	2.57
35	A"	687	680	0.58
36	A"	293	290	1.77
37	A"	225	223	0.01
38	A"	198	196	2.33
39	A"	129	128	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-0.721	-1.243	0.000
C2	-0.982	-0.177	0.000
H3	-0.281	1.800	0.000
C4	0.000	0.737	0.000
H5	-2.955	-0.289	0.884
H6	-2.955	-0.289	-0.884
H7	-2.628	1.227	0.000
C8	-2.449	0.140	0.000
H9	1.932	0.980	-0.875
H10	1.932	0.980	0.875
C11	1.482	0.470	0.000
H12	2.991	-1.105	0.000
H13	1.508	-1.528	0.890
H14	1.508	-1.528	-0.890
C15	1.894	-1.004	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0973	3.0742	2.1070	2.5845	2.5845	3.1204	2.2128	3.5699	3.5699	2.7906	3.7147	2.4173	2.4173	2.6263
C2	1.0973		2.0970	1.3412	2.1652	2.1652	2.1639	1.5010	3.2546	3.2546	2.5472	4.0794	2.9694	2.9694	2.9925
H3	3.0742	2.0970		1.0995	3.5065	3.5065	2.4160	2.7302	2.5173	2.5173	2.2087	4.3752	3.8821	3.8821	3.5489
C4	2.1070	1.3412	1.0995		3.2508	3.2508	2.6738	2.5207	2.1347	2.1347	1.5059	3.5123	2.8632	2.8632	2.5727
H5	2.5845	2.1652	3.5065	3.2508		1.7673	1.7852	1.1052	5.3467	5.0491	4.5876	6.0663	4.6320	4.9599	4.9807
H6	2.5845	2.1652	3.5065	3.2508	1.7673		1.7852	1.1052	5.0491	5.3467	4.5876	6.0663	4.9599	4.6320	4.9807
H7	3.1204	2.1639	2.4160	2.6738	1.7852	1.7852		1.1018	4.6501	4.6501	4.1796	6.0838	5.0492	5.0492	5.0430
C8	2.2128	1.5010	2.7302	2.5207	1.1052	1.1052	1.1018		4.5456	4.5456	3.9448	5.5803	4.3855	4.3855	4.4912
H9	3.5699	3.2546	2.5173	2.1347	5.3467	5.0491	4.6501	4.5456		1.7503	1.1083	2.4963	3.0960	2.5437	2.1687
H10	3.5699	3.2546	2.5173	2.1347	5.0491	5.3467	4.6501	4.5456	1.7503		1.1083	2.4963	2.5437	3.0960	2.1687
C11	2.7906	2.5472	2.2087	1.5059	4.5876	4.5876	4.1796	3.9448	1.1083	1.1083		2.1806	2.1875	2.1875	1.5305
H12	3.7147	4.0794	4.3752	3.5123	6.0663	6.0663	6.0838	5.5803	2.4963	2.4963	2.1806		1.7804	1.7804	1.1013
H13	2.4173	2.9694	3.8821	2.8632	4.6320	4.9599	5.0492	4.3855	3.0960	2.5437	2.1875	1.7804		1.7797	1.1026
H14	2.4173	2.9694	3.8821	2.8632	4.9599	4.6320	5.0492	4.3855	2.5437	3.0960	2.1875	1.7804	1.7797		1.1026
C15	2.6263	2.9925	3.5489	2.5727	4.9807	4.9807	5.0430	4.4912	2.1687	2.1687	1.5305	1.1013	1.1026	1.1026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.217	H1	C2	C8	115.909
C2	C4	H3	118.117	C2	C4	C11	126.836
C2	C8	H5	111.458	C2	C8	H6	111.458
C2	C8	H7	111.557	H3	C4	C11	115.047
C4	C2	C8	124.875	C4	C11	H9	108.530
C4	C11	H10	108.530	C4	C11	C15	115.837
H5	C8	H6	106.175	H5	C8	H7	107.975
H6	C8	H7	107.975	H9	C11	H10	104.310
H9	C11	C15	109.501	H10	C11	C15	109.501
C11	C15	H12	110.851	C11	C15	H13	111.323
C11	C15	H14	111.323	H12	C15	H13	107.778
H12	C15	H14	107.778	H13	C15	H14	107.618

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.085
2	C	-0.026
3	H	0.081
4	C	-0.041
5	H	0.134
6	H	0.134
7	H	0.127
8	C	-0.463
9	H	0.119
10	H	0.119
11	C	-0.240
12	H	0.121
13	H	0.132
14	H	0.132
15	C	-0.413

	x	y	z	Total
	0.105	0.008	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	11.235	0.525	0.000
y	0.525	8.262	0.000
z	0.000	0.000	6.178

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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