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	hartrees
Energy at 0K	-196.611643
Energy at 298.15K	-196.621750
HF Energy	-196.611643
Nuclear repulsion energy	170.661030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3032	29.47
2	A'	3108	3001	24.33
3	A'	3096	2989	35.06
4	A'	3093	2986	16.27
5	A'	3033	2928	23.21
6	A'	3015	2911	38.91
7	A'	3000	2896	33.79
8	A'	1737	1676	0.11
9	A'	1511	1459	5.42
10	A'	1498	1446	11.82
11	A'	1482	1431	3.40
12	A'	1422	1373	7.68
13	A'	1418	1369	0.16
14	A'	1384	1337	8.13
15	A'	1345	1298	0.89
16	A'	1325	1280	0.12
17	A'	1146	1107	0.80
18	A'	1083	1045	6.02
19	A'	1043	1007	1.48
20	A'	953	920	8.12
21	A'	856	826	0.02
22	A'	586	566	0.53
23	A'	367	355	0.29
24	A'	202	195	0.31
25	A"	3094	2987	35.36
26	A"	3057	2951	23.54
27	A"	3013	2909	18.46
28	A"	1504	1452	8.42
29	A"	1484	1432	7.70
30	A"	1297	1252	0.45
31	A"	1111	1072	1.87
32	A"	1073	1035	0.80
33	A"	1008	973	35.83
34	A"	837	808	1.96
35	A"	719	694	0.45
36	A"	295	285	2.27
37	A"	219	212	0.15
38	A"	201	194	2.94
39	A"	122	118	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.771	-1.195	0.000
C2	-0.990	-0.182	0.000
H3	-0.279	1.720	0.000
C4	0.000	0.718	0.000
H5	-2.916	-0.186	0.884
H6	-2.916	-0.186	-0.884
H7	-2.500	1.301	0.000
C8	-2.406	0.218	0.000
H9	1.891	0.918	-0.874
H10	1.891	0.918	0.874
C11	1.456	0.437	0.000
H12	2.968	-1.113	0.000
H13	1.498	-1.550	0.875
H14	1.498	-1.550	-0.875
C15	1.880	-1.037	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0365	2.9567	2.0624	2.5300	2.5300	3.0361	2.1610	3.5094	3.5094	2.7606	3.7401	2.4573	2.4573	2.6551
C2	1.0365		2.0309	1.3380	2.1191	2.1191	2.1159	1.4712	3.2056	3.2056	2.5230	4.0666	2.9710	2.9710	2.9943
H3	2.9567	2.0309		1.0408	3.3720	3.3720	2.2596	2.6040	2.4732	2.4732	2.1582	4.3101	3.8236	3.8236	3.5019
C4	2.0624	1.3380	1.0408		3.1784	3.1784	2.5666	2.4573	2.0928	2.0928	1.4826	3.4877	2.8553	2.8553	2.5713
H5	2.5300	2.1191	3.3720	3.1784		1.7683	1.7795	1.0979	5.2362	4.9324	4.5035	6.0222	4.6194	4.9432	4.9499
H6	2.5300	2.1191	3.3720	3.1784	1.7683		1.7795	1.0979	4.9324	5.2362	4.5035	6.0222	4.9432	4.6194	4.9499
H7	3.0361	2.1159	2.2596	2.5666	1.7795	1.7795		1.0869	4.4930	4.4930	4.0486	5.9771	4.9871	4.9871	4.9640
C8	2.1610	1.4712	2.6040	2.4573	1.0979	1.0979	1.0869		4.4406	4.4406	3.8679	5.5367	4.3738	4.3738	4.4654
H9	3.5094	3.2056	2.4732	2.0928	5.2362	4.9324	4.4930	4.4406		1.7472	1.0884	2.4599	3.0508	2.4997	2.1416
H10	3.5094	3.2056	2.4732	2.0928	4.9324	5.2362	4.4930	4.4406	1.7472		1.0884	2.4599	2.4997	3.0508	2.1416
C11	2.7606	2.5230	2.1582	1.4826	4.5035	4.5035	4.0486	3.8679	1.0884	1.0884		2.1658	2.1716	2.1716	1.5334
H12	3.7401	4.0666	4.3101	3.4877	6.0222	6.0222	5.9771	5.5367	2.4599	2.4599	2.1658		1.7665	1.7665	1.0915
H13	2.4573	2.9710	3.8236	2.8553	4.6194	4.9432	4.9871	4.3738	3.0508	2.4997	2.1716	1.7665		1.7509	1.0843
H14	2.4573	2.9710	3.8236	2.8553	4.9432	4.6194	4.9871	4.3738	2.4997	3.0508	2.1716	1.7665	1.7509		1.0843
C15	2.6551	2.9943	3.5019	2.5713	4.9499	4.9499	4.9640	4.4654	2.1416	2.1416	1.5334	1.0915	1.0843	1.0843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.052	H1	C2	C8	117.987
C2	C4	H3	116.703	C2	C4	C11	126.809
C2	C8	H5	110.302	C2	C8	H6	110.302
C2	C8	H7	110.714	H3	C4	C11	116.489
C4	C2	C8	121.962	C4	C11	H9	107.992
C4	C11	H10	107.992	C4	C11	C15	116.970
H5	C8	H6	107.289	H5	C8	H7	109.078
H6	C8	H7	109.078	H9	C11	H10	106.766
H9	C11	C15	108.341	H10	C11	C15	108.341
C11	C15	H12	110.057	C11	C15	H13	110.949
C11	C15	H14	110.949	H12	C15	H13	108.559
H12	C15	H14	108.559	H13	C15	H14	107.683

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

using model chemistry: B3LYP/TZVP

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	0.123
2	C	-0.060
3	H	0.114
4	C	-0.169
5	H	0.121
6	H	0.121
7	H	0.120
8	C	-0.387
9	H	0.113
10	H	0.113
11	C	-0.185
12	H	0.123
13	H	0.119
14	H	0.119
15	C	-0.384

	x	y	z	Total
	0.102	0.018	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	11.579	0.666	0.000
y	0.666	8.891	0.000
z	0.000	0.000	7.081

<r²>	172.653
(<r²>)^1/2	13.140

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

using model chemistry: B3LYP/TZVP

States and conformations

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