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	hartrees
Energy at 0K	-195.733310
Energy at 298.15K	-195.743601
HF Energy	-195.143336
Nuclear repulsion energy	171.168589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3036	23.78
2	A'	3245	3005	31.22
3	A'	3234	2994	34.63
4	A'	3231	2991	16.10
5	A'	3159	2924	18.71
6	A'	3144	2911	34.06
7	A'	3133	2900	36.68
8	A'	1857	1719	0.08
9	A'	1604	1485	4.13
10	A'	1590	1472	8.04
11	A'	1583	1466	1.01
12	A'	1519	1406	6.86
13	A'	1511	1399	0.73
14	A'	1469	1360	7.86
15	A'	1413	1308	0.70
16	A'	1402	1298	0.02
17	A'	1212	1122	1.47
18	A'	1151	1065	3.16
19	A'	1096	1014	2.09
20	A'	1006	931	5.23
21	A'	908	840	0.02
22	A'	607	562	0.49
23	A'	382	354	0.18
24	A'	218	202	0.25
25	A"	3235	2995	37.13
26	A"	3204	2966	28.05
27	A"	3160	2926	23.53
28	A"	1593	1475	5.88
29	A"	1575	1458	5.90
30	A"	1367	1265	0.19
31	A"	1179	1091	2.23
32	A"	1137	1052	0.87
33	A"	1066	987	28.15
34	A"	877	812	2.20
35	A"	752	696	0.38
36	A"	316	293	1.53
37	A"	231	214	0.92
38	A"	204	189	1.33
39	A"	124	115	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.734	-1.227	0.000
C2	-0.975	-0.171	0.000
H3	-0.270	1.780	0.000
C4	0.000	0.728	0.000
H5	-2.936	-0.253	0.877
H6	-2.936	-0.253	-0.877
H7	-2.596	1.240	0.000
C8	-2.437	0.163	0.000
H9	1.921	0.951	-0.869
H10	1.921	0.951	0.869
C11	1.479	0.456	0.000
H12	2.964	-1.112	0.000
H13	1.497	-1.527	0.881
H14	1.497	-1.527	-0.881
C15	1.879	-1.013	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0834	3.0433	2.0890	2.5630	2.5630	3.0919	2.1990	3.5427	3.5427	2.7801	3.6993	2.4172	2.4172	2.6216
C2	1.0834		2.0753	1.3272	2.1492	2.1492	2.1495	1.4996	3.2261	3.2261	2.5333	4.0501	2.9544	2.9544	2.9762
H3	3.0433	2.0753		1.0861	3.4655	3.4655	2.3881	2.7041	2.4992	2.4992	2.1940	4.3388	3.8523	3.8523	3.5248
C4	2.0890	1.3272	1.0861		3.2175	3.2175	2.6465	2.5021	2.1205	2.1205	1.5038	3.4888	2.8471	2.8471	2.5622
H5	2.5630	2.1492	3.4655	3.2175		1.7542	1.7648	1.0913	5.3003	5.0045	4.5566	6.0262	4.6125	4.9363	4.9530
H6	2.5630	2.1492	3.4655	3.2175	1.7542		1.7648	1.0913	5.0045	5.3003	4.5566	6.0262	4.9363	4.6125	4.9530
H7	3.0919	2.1495	2.3881	2.6465	1.7648	1.7648		1.0891	4.6098	4.6098	4.1502	6.0374	5.0193	5.0193	5.0110
C8	2.1990	1.4996	2.7041	2.5021	1.0913	1.0913	1.0891		4.5139	4.5139	3.9272	5.5496	4.3719	4.3719	4.4739
H9	3.5427	3.2261	2.4992	2.1205	5.3003	5.0045	4.6098	4.5139		1.7377	1.0936	2.4694	3.0635	2.5145	2.1484
H10	3.5427	3.2261	2.4992	2.1205	5.0045	5.3003	4.6098	4.5139	1.7377		1.0936	2.4694	2.5145	3.0635	2.1484
C11	2.7801	2.5333	2.1940	1.5038	4.5566	4.5566	4.1502	3.9272	1.0936	1.0936		2.1596	2.1702	2.1702	1.5228
H12	3.6993	4.0501	4.3388	3.4888	6.0262	6.0262	6.0374	5.5496	2.4694	2.4694	2.1596		1.7608	1.7608	1.0892
H13	2.4172	2.9544	3.8523	2.8471	4.6125	4.9363	5.0193	4.3719	3.0635	2.5145	2.1702	1.7608		1.7626	1.0894
H14	2.4172	2.9544	3.8523	2.8471	4.9363	4.6125	5.0193	4.3719	2.5145	3.0635	2.1702	1.7608	1.7626		1.0894
C15	2.6216	2.9762	3.5248	2.5622	4.9530	4.9530	5.0110	4.4739	2.1484	2.1484	1.5228	1.0892	1.0894	1.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.792	H1	C2	C8	115.781
C2	C4	H3	118.282	C2	C4	C11	126.869
C2	C8	H5	111.125	C2	C8	H6	111.125
C2	C8	H7	111.284	H3	C4	C11	114.849
C4	C2	C8	124.428	C4	C11	H9	108.419
C4	C11	H10	108.419	C4	C11	C15	115.680
H5	C8	H6	106.976	H5	C8	H7	108.078
H6	C8	H7	108.078	H9	C11	H10	105.211
H9	C11	C15	109.299	H10	C11	C15	109.299
C11	C15	H12	110.441	C11	C15	H13	111.282
C11	C15	H14	111.282	H12	C15	H13	107.849
H12	C15	H14	107.849	H13	C15	H14	107.995

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

using model chemistry: CISD/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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All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: CISD/6-31G*

States and conformations

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