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	hartrees
Energy at 0K	-34.213553
Energy at 298.15K	-34.223650
Nuclear repulsion energy	95.258971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3035	48.16
2	A'	3079	3001	44.99
3	A'	3071	2993	56.50
4	A'	3068	2990	24.29
5	A'	2986	2910	31.41
6	A'	2970	2894	59.44
7	A'	2960	2884	55.30
8	A'	1706	1662	0.03
9	A'	1530	1491	7.64
10	A'	1518	1479	12.33
11	A'	1508	1469	1.99
12	A'	1436	1400	7.27
13	A'	1432	1396	3.71
14	A'	1384	1349	8.19
15	A'	1338	1304	0.71
16	A'	1322	1288	0.37
17	A'	1148	1119	1.61
18	A'	1089	1062	3.86
19	A'	1046	1019	1.55
20	A'	953	929	9.61
21	A'	850	828	0.03
22	A'	577	562	0.75
23	A'	363	354	0.23
24	A'	202	197	0.33
25	A"	3071	2993	62.97
26	A"	3033	2956	43.97
27	A"	2988	2912	31.44
28	A"	1525	1486	8.85
29	A"	1505	1467	9.34
30	A"	1290	1257	0.40
31	A"	1115	1087	1.94
32	A"	1078	1051	0.30
33	A"	1010	984	41.41
34	A"	836	815	3.15
35	A"	723	705	0.57
36	A"	291	284	2.64
37	A"	215	210	0.83
38	A"	197	192	2.58
39	A"	116	113	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	-0.757	-1.226	0.000
C2	-1.000	-0.161	0.000
H3	-0.269	1.816	0.000
C4	0.000	0.755	0.000
H5	-2.988	-0.236	0.884
H6	-2.988	-0.236	-0.884
H7	-2.642	1.268	0.000
C8	-2.482	0.182	0.000
H9	1.950	0.968	-0.876
H10	1.950	0.968	0.876
C11	1.501	0.471	0.000
H12	3.000	-1.124	0.000
H13	1.522	-1.543	0.888
H14	1.522	-1.543	-0.888
C15	1.907	-1.024	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0926	3.0813	2.1201	2.5957	2.5957	3.1262	2.2269	3.5930	3.5930	2.8240	3.7585	2.4661	2.4661	2.6712
C2	1.0926		2.1081	1.3557	2.1768	2.1768	2.1764	1.5213	3.2781	3.2781	2.5793	4.1147	3.0100	3.0100	3.0323
H3	3.0813	2.1081		1.0955	3.5198	3.5198	2.4355	2.7515	2.5321	2.5321	2.2234	4.3970	3.9094	3.9094	3.5781
C4	2.1201	1.3557	1.0955		3.2698	3.2698	2.6913	2.5475	2.1486	2.1486	1.5274	3.5398	2.8956	2.8956	2.6075
H5	2.5957	2.1768	3.5198	3.2698		1.7676	1.7789	1.1008	5.3790	5.0829	4.6292	6.1178	4.6952	5.0185	5.0358
H6	2.5957	2.1768	3.5198	3.2698	1.7676		1.7789	1.1008	5.0829	5.3790	4.6292	6.1178	5.0185	4.6952	5.0358
H7	3.1262	2.1764	2.4355	2.6913	1.7789	1.7789		1.0977	4.6844	4.6844	4.2187	6.1282	5.1017	5.1017	5.0935
C8	2.2269	1.5213	2.7515	2.5475	1.1008	1.1008	1.0977		4.5861	4.5861	3.9935	5.6359	4.4494	4.4494	4.5517
H9	3.5930	3.2781	2.5321	2.1486	5.3790	5.0829	4.6844	4.5861		1.7529	1.1035	2.4996	3.0993	2.5479	2.1771
H10	3.5930	3.2781	2.5321	2.1486	5.0829	5.3790	4.6844	4.5861	1.7529		1.1035	2.4996	2.5479	3.0993	2.1771
C11	2.8240	2.5793	2.2234	1.5274	4.6292	4.6292	4.2187	3.9935	1.1035	1.1035		2.1888	2.2012	2.2012	1.5488
H12	3.7585	4.1147	4.3970	3.5398	6.1178	6.1178	6.1282	5.6359	2.4996	2.4996	2.1888		1.7751	1.7751	1.0981
H13	2.4661	3.0100	3.9094	2.8956	4.6952	5.0185	5.1017	4.4494	3.0993	2.5479	2.2012	1.7751		1.7765	1.0985
H14	2.4661	3.0100	3.9094	2.8956	5.0185	4.6952	5.1017	4.4494	2.5479	3.0993	2.2012	1.7751	1.7765		1.0985
C15	2.6712	3.0323	3.5781	2.6075	5.0358	5.0358	5.0935	4.5517	2.1771	2.1771	1.5488	1.0981	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.601	H1	C2	C8	115.882
C2	C4	H3	118.253	C2	C4	C11	126.821
C2	C8	H5	111.218	C2	C8	H6	111.218
C2	C8	H7	111.376	H3	C4	C11	114.926
C4	C2	C8	124.518	C4	C11	H9	108.433
C4	C11	H10	108.433	C4	C11	C15	115.910
H5	C8	H6	106.800	H5	C8	H7	108.017
H6	C8	H7	108.017	H9	C11	H10	105.169
H9	C11	C15	109.179	H10	C11	C15	109.179
C11	C15	H12	110.409	C11	C15	H13	111.361
C11	C15	H14	111.361	H12	C15	H13	107.822
H12	C15	H14	107.822	H13	C15	H14	107.914

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

using model chemistry: B3LYP/CEP-121G

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	0.135
2	C	0.053
3	H	0.126
4	C	-0.090
5	H	0.152
6	H	0.152
7	H	0.158
8	C	-0.613
9	H	0.139
10	H	0.139
11	C	-0.306
12	H	0.141
13	H	0.148
14	H	0.148
15	C	-0.482

	x	y	z	Total
	0.085	0.001	0.000	0.085
CHELPG
AIM
ESP

	x	y	z
x	11.319	0.794	0.000
y	0.794	8.747	0.000
z	0.000	0.000	6.630

<r²>	146.401
(<r²>)^1/2	12.100

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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