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	hartrees
Energy at 0K	-195.937186
Energy at 298.15K	-195.947319
HF Energy	-195.192362
Nuclear repulsion energy	170.689565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3035	21.52
2	A'	3167	3009	29.55
3	A'	3161	3003	22.77
4	A'	3157	3000	15.11
5	A'	3076	2923	19.65
6	A'	3064	2911	32.01
7	A'	3058	2906	28.53
8	A'	1730	1643	0.06
9	A'	1530	1454	4.68
10	A'	1516	1441	9.52
11	A'	1499	1424	2.65
12	A'	1433	1362	8.05
13	A'	1425	1354	0.05
14	A'	1388	1319	6.10
15	A'	1334	1268	0.79
16	A'	1326	1260	0.33
17	A'	1163	1105	0.76
18	A'	1117	1061	4.12
19	A'	1044	992	2.00
20	A'	969	921	5.72
21	A'	877	833	0.04
22	A'	583	554	0.57
23	A'	368	350	0.18
24	A'	211	201	0.23
25	A"	3165	3008	30.05
26	A"	3137	2981	20.52
27	A"	3096	2941	16.34
28	A"	1519	1443	6.87
29	A"	1497	1423	6.67
30	A"	1305	1240	0.29
31	A"	1118	1062	1.66
32	A"	1068	1015	0.31
33	A"	1001	951	33.64
34	A"	829	788	1.79
35	A"	704	669	0.16
36	A"	310	295	1.45
37	A"	222	211	1.07
38	A"	196	186	1.85
39	A"	116	110	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.709	-1.241	0.000
C2	-0.973	-0.185	0.000
H3	-0.291	1.791	0.000
C4	0.000	0.739	0.000
H5	-2.936	-0.280	0.882
H6	-2.936	-0.280	-0.882
H7	-2.602	1.222	0.000
C8	-2.440	0.140	0.000
H9	1.924	0.968	-0.875
H10	1.924	0.968	0.875
C11	1.482	0.472	0.000
H12	2.967	-1.107	0.000
H13	1.488	-1.513	0.885
H14	1.488	-1.513	-0.885
C15	1.878	-1.003	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0887	3.0607	2.1031	2.5805	2.5805	3.1061	2.2146	3.5466	3.5466	2.7815	3.6782	2.3845	2.3845	2.5982
C2	1.0887		2.0902	1.3417	2.1540	2.1540	2.1521	1.5027	3.2383	3.2383	2.5416	4.0460	2.9335	2.9335	2.9661
H3	3.0607	2.0902		1.0916	3.4733	3.4733	2.3796	2.7099	2.5196	2.5196	2.2099	4.3600	3.8557	3.8557	3.5370
C4	2.1031	1.3417	1.0916		3.2306	3.2306	2.6460	2.5125	2.1258	2.1258	1.5060	3.4939	2.8408	2.8408	2.5614
H5	2.5805	2.1540	3.4733	3.2306		1.7633	1.7738	1.0955	5.3162	5.0178	4.5677	6.0250	4.5927	4.9209	4.9473
H6	2.5805	2.1540	3.4733	3.2306	1.7633		1.7738	1.0955	5.0178	5.3162	4.5677	6.0250	4.9209	4.5927	4.9473
H7	3.1061	2.1521	2.3796	2.6460	1.7738	1.7738		1.0937	4.6163	4.6163	4.1520	6.0355	4.9990	4.9990	5.0017
C8	2.2146	1.5027	2.7099	2.5125	1.0955	1.0955	1.0937		4.5272	4.5272	3.9363	5.5487	4.3530	4.3530	4.4670
H9	3.5466	3.2383	2.5196	2.1258	5.3162	5.0178	4.6163	4.5272		1.7492	1.0982	2.4814	3.0731	2.5192	2.1566
H10	3.5466	3.2383	2.5196	2.1258	5.0178	5.3162	4.6163	4.5272	1.7492		1.0982	2.4814	2.5192	3.0731	2.1566
C11	2.7815	2.5416	2.2099	1.5060	4.5677	4.5677	4.1520	3.9363	1.0982	1.0982		2.1672	2.1738	2.1738	1.5271
H12	3.6782	4.0460	4.3600	3.4939	6.0250	6.0250	6.0355	5.5487	2.4814	2.4814	2.1672		1.7705	1.7705	1.0934
H13	2.3845	2.9335	3.8557	2.8408	4.5927	4.9209	4.9990	4.3530	3.0731	2.5192	2.1738	1.7705		1.7707	1.0939
H14	2.3845	2.9335	3.8557	2.8408	4.9209	4.5927	4.9990	4.3530	2.5192	3.0731	2.1738	1.7705	1.7707		1.0939
C15	2.5982	2.9661	3.5370	2.5614	4.9473	4.9473	5.0017	4.4670	2.1566	2.1566	1.5271	1.0934	1.0939	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.484	H1	C2	C8	116.523
C2	C4	H3	118.049	C2	C4	C11	126.286
C2	C8	H5	111.029	C2	C8	H6	111.029
C2	C8	H7	110.984	H3	C4	C11	115.665
C4	C2	C8	123.993	C4	C11	H9	108.419
C4	C11	H10	108.419	C4	C11	C15	115.232
H5	C8	H6	107.177	H5	C8	H7	108.239
H6	C8	H7	108.239	H9	C11	H10	105.573
H9	C11	C15	109.378	H10	C11	C15	109.378
C11	C15	H12	110.497	C11	C15	H13	110.991
C11	C15	H14	110.991	H12	C15	H13	108.088
H12	C15	H14	108.088	H13	C15	H14	108.071

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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