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	hartrees
Energy at 0K	-196.421896
Energy at 298.15K	-196.432114
Nuclear repulsion energy	170.938505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3043	26.55
2	A'	3142	3020	25.14
3	A'	3140	3019	28.80
4	A'	3136	3014	9.92
5	A'	3053	2935	20.86
6	A'	3038	2920	37.79
7	A'	3026	2908	34.12
8	A'	1771	1702	0.08
9	A'	1479	1422	4.39
10	A'	1458	1401	10.12
11	A'	1443	1387	3.78
12	A'	1402	1347	6.19
13	A'	1387	1333	0.04
14	A'	1360	1307	7.04
15	A'	1331	1280	0.82
16	A'	1306	1255	0.92
17	A'	1149	1104	0.15
18	A'	1113	1070	8.46
19	A'	1027	987	2.95
20	A'	961	924	9.15
21	A'	874	840	0.09
22	A'	584	561	0.75
23	A'	365	351	0.24
24	A'	220	212	0.43
25	A"	3134	3012	28.81
26	A"	3101	2981	18.99
27	A"	3053	2934	18.08
28	A"	1468	1411	6.15
29	A"	1445	1389	6.44
30	A"	1275	1225	0.12
31	A"	1089	1047	1.51
32	A"	1049	1009	0.29
33	A"	1007	968	24.37
34	A"	825	793	2.87
35	A"	709	682	0.75
36	A"	323	311	1.26
37	A"	244	235	0.50
38	A"	206	198	2.90
39	A"	142	137	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.697	-1.236	0.000
C2	-0.971	-0.176	0.000
H3	-0.286	1.798	0.000
C4	0.000	0.739	0.000
H5	-2.932	-0.306	0.882
H6	-2.932	-0.306	-0.882
H7	-2.623	1.209	0.000
C8	-2.433	0.127	0.000
H9	1.921	0.979	-0.873
H10	1.921	0.979	0.873
C11	1.475	0.472	0.000
H12	2.970	-1.100	0.000
H13	1.489	-1.514	0.887
H14	1.489	-1.514	-0.887
C15	1.877	-0.992	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0950	3.0622	2.0951	2.5766	2.5766	3.1126	2.2076	3.5390	3.5390	2.7626	3.6690	2.3748	2.3748	2.5849
C2	1.0950		2.0900	1.3350	2.1538	2.1538	2.1554	1.4931	3.2348	3.2348	2.5302	4.0477	2.9372	2.9372	2.9624
H3	3.0622	2.0900		1.0967	3.4936	3.4936	2.4095	2.7209	2.5112	2.5112	2.2046	4.3589	3.8611	3.8611	3.5306
C4	2.0951	1.3350	1.0967		3.2354	3.2354	2.6643	2.5092	2.1239	2.1239	1.4987	3.4932	2.8428	2.8428	2.5536
H5	2.5766	2.1538	3.4936	3.2354		1.7633	1.7800	1.1016	5.3184	5.0206	4.5607	6.0198	4.5827	4.9122	4.9367
H6	2.5766	2.1538	3.4936	3.2354	1.7633		1.7800	1.1016	5.0206	5.3184	4.5607	6.0198	4.9122	4.5827	4.9367
H7	3.1126	2.1554	2.4095	2.6643	1.7800	1.7800		1.0986	4.6326	4.6326	4.1629	6.0501	5.0103	5.0103	5.0088
C8	2.2076	1.4931	2.7209	2.5092	1.1016	1.1016	1.0986		4.5222	4.5222	3.9230	5.5404	4.3428	4.3428	4.4528
H9	3.5390	3.2348	2.5112	2.1239	5.3184	5.0206	4.6326	4.5222		1.7462	1.1043	2.4867	3.0824	2.5304	2.1566
H10	3.5390	3.2348	2.5112	2.1239	5.0206	5.3184	4.6326	4.5222	1.7462		1.1043	2.4867	2.5304	3.0824	2.1566
C11	2.7626	2.5302	2.2046	1.4987	4.5607	4.5607	4.1629	3.9230	1.1043	1.1043		2.1691	2.1748	2.1748	1.5181
H12	3.6690	4.0477	4.3589	3.4932	6.0198	6.0198	6.0501	5.5404	2.4867	2.4867	2.1691		1.7754	1.7754	1.0984
H13	2.3748	2.9372	3.8611	2.8428	4.5827	4.9122	5.0103	4.3428	3.0824	2.5304	2.1748	1.7754		1.7741	1.0998
H14	2.3748	2.9372	3.8611	2.8428	4.9122	4.5827	5.0103	4.3428	2.5304	3.0824	2.1748	1.7754	1.7741		1.0998
C15	2.5849	2.9624	3.5306	2.5536	4.9367	4.9367	5.0088	4.4528	2.1566	2.1566	1.5181	1.0984	1.0998	1.0998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	118.803	H1	C2	C8	116.229
C2	C4	H3	118.186	C2	C4	C11	126.384
C2	C8	H5	111.320	C2	C8	H6	111.320
C2	C8	H7	111.636	H3	C4	C11	115.430
C4	C2	C8	124.968	C4	C11	H9	108.411
C4	C11	H10	108.411	C4	C11	C15	115.655
H5	C8	H6	106.329	H5	C8	H7	108.002
H6	C8	H7	108.002	H9	C11	H10	104.498
H9	C11	C15	109.636	H10	C11	C15	109.636
C11	C15	H12	110.975	C11	C15	H13	111.346
C11	C15	H14	111.346	H12	C15	H13	107.738
H12	C15	H14	107.738	H13	C15	H14	107.519

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

using model chemistry: B1B95/cc-pVDZ

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	-0.013
2	C	-0.118
3	H	-0.018
4	C	-0.050
5	H	0.041
6	H	0.041
7	H	0.024
8	C	0.011
9	H	0.036
10	H	0.036
11	C	-0.039
12	H	0.027
13	H	0.039
14	H	0.039
15	C	-0.057

	x	y	z	Total
	0.094	-0.001	0.000	0.094
CHELPG
AIM
ESP

	x	y	z
x	11.024	0.605	0.000
y	0.605	8.371	0.000
z	0.000	0.000	6.103

<r²>	170.616
(<r²>)^1/2	13.062

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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