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	hartrees
Energy at 0K	-196.260234
Energy at 298.15K	-196.270203
Nuclear repulsion energy	169.812051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3045	32.22
2	A'	3068	3026	29.22
3	A'	3059	3018	27.24
4	A'	3057	3015	9.79
5	A'	2985	2944	21.02
6	A'	2962	2922	37.91
7	A'	2944	2904	33.79
8	A'	1707	1684	0.20
9	A'	1473	1453	5.19
10	A'	1456	1436	8.52
11	A'	1436	1417	2.67
12	A'	1378	1359	6.52
13	A'	1371	1352	0.18
14	A'	1333	1315	10.41
15	A'	1298	1280	0.99
16	A'	1280	1262	0.14
17	A'	1120	1105	0.84
18	A'	1077	1062	7.11
19	A'	1006	993	2.63
20	A'	937	924	9.19
21	A'	847	836	0.12
22	A'	570	562	1.13
23	A'	355	350	0.25
24	A'	198	196	0.33
25	A"	3060	3018	29.62
26	A"	3018	2976	22.44
27	A"	2968	2928	20.21
28	A"	1463	1443	6.06
29	A"	1442	1423	6.00
30	A"	1251	1234	0.03
31	A"	1068	1053	1.07
32	A"	1027	1012	0.02
33	A"	978	965	23.42
34	A"	800	789	3.46
35	A"	686	676	0.56
36	A"	296	292	1.96
37	A"	223	220	0.04
38	A"	197	194	2.67
39	A"	127	125	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-0.721	-1.244	0.000
C2	-0.984	-0.178	0.000
H3	-0.284	1.802	0.000
C4	0.000	0.739	0.000
H5	-2.958	-0.289	0.884
H6	-2.958	-0.289	-0.884
H7	-2.632	1.226	0.000
C8	-2.452	0.139	0.000
H9	1.933	0.980	-0.876
H10	1.933	0.980	0.876
C11	1.484	0.470	0.000
H12	2.994	-1.104	0.000
H13	1.511	-1.528	0.890
H14	1.511	-1.528	-0.890
C15	1.897	-1.004	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0981	3.0773	2.1100	2.5888	2.5888	3.1236	2.2162	3.5719	3.5719	2.7930	3.7173	2.4194	2.4194	2.6288
C2	1.0981		2.1000	1.3447	2.1665	2.1665	2.1655	1.5023	3.2585	3.2585	2.5514	4.0839	2.9728	2.9728	2.9966
H3	3.0773	2.1000		1.1002	3.5082	3.5082	2.4175	2.7323	2.5216	2.5216	2.2129	4.3803	3.8859	3.8859	3.5532
C4	2.1100	1.3447	1.1002		3.2543	3.2543	2.6766	2.5242	2.1362	2.1362	1.5080	3.5156	2.8658	2.8658	2.5757
H5	2.5888	2.1665	3.5082	3.2543		1.7686	1.7848	1.1054	5.3515	5.0537	4.5928	6.0726	4.6380	4.9658	4.9867
H6	2.5888	2.1665	3.5082	3.2543	1.7686		1.7848	1.1054	5.0537	5.3515	4.5928	6.0726	4.9658	4.6380	4.9867
H7	3.1236	2.1655	2.4175	2.6766	1.7848	1.7848		1.1020	4.6550	4.6550	4.1846	6.0893	5.0539	5.0539	5.0480
C8	2.2162	1.5023	2.7323	2.5242	1.1054	1.1054	1.1020		4.5504	4.5504	3.9499	5.5860	4.3906	4.3906	4.4966
H9	3.5719	3.2585	2.5216	2.1362	5.3515	5.0537	4.6550	4.5504		1.7521	1.1085	2.4969	3.0961	2.5430	2.1685
H10	3.5719	3.2585	2.5216	2.1362	5.0537	5.3515	4.6550	4.5504	1.7521		1.1085	2.4969	2.5430	3.0961	2.1685
C11	2.7930	2.5514	2.2129	1.5080	4.5928	4.5928	4.1846	3.9499	1.1085	1.1085		2.1816	2.1878	2.1878	1.5308
H12	3.7173	4.0839	4.3803	3.5156	6.0726	6.0726	6.0893	5.5860	2.4969	2.4969	2.1816		1.7806	1.7806	1.1015
H13	2.4194	2.9728	3.8859	2.8658	4.6380	4.9658	5.0539	4.3906	3.0961	2.5430	2.1878	1.7806		1.7800	1.1027
H14	2.4194	2.9728	3.8859	2.8658	4.9658	4.6380	5.0539	4.3906	2.5430	3.0961	2.1878	1.7806	1.7800		1.1027
C15	2.6288	2.9966	3.5532	2.5757	4.9867	4.9867	5.0480	4.4966	2.1685	2.1685	1.5308	1.1015	1.1027	1.1027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.133	H1	C2	C8	116.051
C2	C4	H3	118.043	C2	C4	C11	126.766
C2	C8	H5	111.466	C2	C8	H6	111.466
C2	C8	H7	111.583	H3	C4	C11	115.192
C4	C2	C8	124.816	C4	C11	H9	108.497
C4	C11	H10	108.497	C4	C11	C15	115.901
H5	C8	H6	106.258	H5	C8	H7	107.912
H6	C8	H7	107.912	H9	C11	H10	104.420
H9	C11	C15	109.451	H10	C11	C15	109.451
C11	C15	H12	110.893	C11	C15	H13	111.311
C11	C15	H14	111.311	H12	C15	H13	107.764
H12	C15	H14	107.764	H13	C15	H14	107.626

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

using model chemistry: PBEPBE/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	0.087
2	C	-0.066
3	H	0.081
4	C	-0.070
5	H	0.129
6	H	0.129
7	H	0.123
8	C	-0.407
9	H	0.123
10	H	0.123
11	C	-0.248
12	H	0.116
13	H	0.126
14	H	0.126
15	C	-0.374

	x	y	z	Total
	0.093	-0.001	0.000	0.093
CHELPG
AIM
ESP

	x	y	z
x	10.984	0.608	0.000
y	0.608	8.122	0.000
z	0.000	0.000	5.915

<r²>	172.900
(<r²>)^1/2	13.149

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

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

States and conformations

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