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	hartrees
Energy at 0K	-196.324627
Energy at 298.15K	-196.334588
HF Energy	-196.324627
Nuclear repulsion energy	170.316060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3032	30.10
2	A'	3043	3006	29.31
3	A'	3041	3004	20.96
4	A'	3035	2998	12.34
5	A'	2970	2934	22.84
6	A'	2951	2915	37.31
7	A'	2932	2897	30.78
8	A'	1687	1667	0.11
9	A'	1455	1437	5.60
10	A'	1440	1422	12.15
11	A'	1420	1403	4.91
12	A'	1363	1346	7.84
13	A'	1357	1341	0.23
14	A'	1328	1312	6.67
15	A'	1293	1278	0.97
16	A'	1273	1258	0.08
17	A'	1115	1101	0.35
18	A'	1071	1058	8.16
19	A'	1001	989	2.15
20	A'	931	920	10.05
21	A'	841	831	0.03
22	A'	570	563	0.87
23	A'	354	350	0.29
24	A'	195	193	0.37
25	A"	3035	2998	28.28
26	A"	2998	2961	17.60
27	A"	2949	2913	14.36
28	A"	1447	1429	7.98
29	A"	1425	1408	6.60
30	A"	1245	1230	0.23
31	A"	1064	1051	1.65
32	A"	1026	1013	0.26
33	A"	970	958	31.00
34	A"	802	793	2.36
35	A"	688	680	0.58
36	A"	289	286	2.22
37	A"	220	217	0.01
38	A"	197	195	3.03
39	A"	128	126	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.729	-1.239	0.000
C2	-0.983	-0.175	0.000
H3	-0.280	1.794	0.000
C4	0.000	0.734	0.000
H5	-2.952	-0.271	0.882
H6	-2.952	-0.271	-0.882
H7	-2.615	1.239	0.000
C8	-2.447	0.153	0.000
H9	1.927	0.969	-0.874
H10	1.927	0.969	0.874
C11	1.481	0.462	0.000
H12	2.988	-1.107	0.000
H13	1.511	-1.533	0.888
H14	1.511	-1.533	-0.888
C15	1.894	-1.010	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0942	3.0661	2.1031	2.5809	2.5809	3.1141	2.2118	3.5623	3.5623	2.7884	3.7188	2.4272	2.4272	2.6324
C2	1.0942		2.0907	1.3389	2.1599	2.1599	2.1589	1.5005	3.2467	3.2467	2.5451	4.0790	2.9756	2.9756	2.9958
H3	3.0661	2.0907		1.0967	3.4903	3.4903	2.4000	2.7186	2.5134	2.5134	2.2081	4.3700	3.8815	3.8815	3.5482
C4	2.1031	1.3389	1.0967		3.2410	3.2410	2.6633	2.5155	2.1289	2.1289	1.5055	3.5094	2.8652	2.8652	2.5744
H5	2.5809	2.1599	3.4903	3.2410		1.7649	1.7806	1.1014	5.3318	5.0343	4.5791	6.0633	4.6385	4.9649	4.9810
H6	2.5809	2.1599	3.4903	3.2410	1.7649		1.7806	1.1014	5.0343	5.3318	4.5791	6.0633	4.9649	4.6385	4.9810
H7	3.1141	2.1589	2.4000	2.6633	1.7806	1.7806		1.0986	4.6332	4.6332	4.1688	6.0741	5.0493	5.0493	5.0385
C8	2.2118	1.5005	2.7186	2.5155	1.1014	1.1014	1.0986		4.5349	4.5349	3.9405	5.5794	4.3933	4.3933	4.4944
H9	3.5623	3.2467	2.5134	2.1289	5.3318	5.0343	4.6332	4.5349		1.7478	1.1043	2.4895	3.0877	2.5358	2.1633
H10	3.5623	3.2467	2.5134	2.1289	5.0343	5.3318	4.6332	4.5349	1.7478		1.1043	2.4895	2.5358	3.0877	2.1633
C11	2.7884	2.5451	2.2081	1.5055	4.5791	4.5791	4.1688	3.9405	1.1043	1.1043		2.1756	2.1838	2.1838	1.5289
H12	3.7188	4.0790	4.3700	3.5094	6.0633	6.0633	6.0741	5.5794	2.4895	2.4895	2.1756		1.7748	1.7748	1.0983
H13	2.4272	2.9756	3.8815	2.8652	4.6385	4.9649	5.0493	4.3933	3.0877	2.5358	2.1838	1.7748		1.7757	1.0991
H14	2.4272	2.9756	3.8815	2.8652	4.9649	4.6385	5.0493	4.3933	2.5358	3.0877	2.1838	1.7748	1.7757		1.0991
C15	2.6324	2.9958	3.5482	2.5744	4.9810	4.9810	5.0385	4.4944	2.1633	2.1633	1.5289	1.0983	1.0991	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.287	H1	C2	C8	116.075
C2	C4	H3	117.939	C2	C4	C11	126.857
C2	C8	H5	111.301	C2	C8	H6	111.301
C2	C8	H7	111.391	H3	C4	C11	115.204
C4	C2	C8	124.637	C4	C11	H9	108.338
C4	C11	H10	108.338	C4	C11	C15	116.071
H5	C8	H6	106.494	H5	C8	H7	108.073
H6	C8	H7	108.073	H9	C11	H10	104.633
H9	C11	C15	109.422	H10	C11	C15	109.422
C11	C15	H12	110.738	C11	C15	H13	111.343
C11	C15	H14	111.343	H12	C15	H13	107.745
H12	C15	H14	107.745	H13	C15	H14	107.762

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.056
2	C	-0.086
3	H	0.059
4	C	-0.138
5	H	0.084
6	H	0.084
7	H	0.071
8	C	-0.206
9	H	0.064
10	H	0.064
11	C	-0.035
12	H	0.080
13	H	0.080
14	H	0.080
15	C	-0.258

	x	y	z	Total
	0.110	0.019	0.000	0.112
CHELPG
AIM
ESP

	x	y	z
x	12.454	0.472	0.000
y	0.472	9.363	0.000
z	0.000	0.000	7.437

<r²>	172.651
(<r²>)^1/2	13.140

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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