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	hartrees
Energy at 0K	-196.285710
Energy at 298.15K	-196.295836
HF Energy	-196.285710
Nuclear repulsion energy	170.891671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3026	28.28
2	A'	3156	2999	23.33
3	A'	3155	2998	34.01
4	A'	3147	2991	11.62
5	A'	3073	2920	20.09
6	A'	3054	2902	36.02
7	A'	3040	2888	33.33
8	A'	1784	1695	0.15
9	A'	1536	1459	5.61
10	A'	1520	1445	9.81
11	A'	1504	1429	2.45
12	A'	1444	1372	8.42
13	A'	1435	1364	0.44
14	A'	1396	1327	8.45
15	A'	1350	1283	0.85
16	A'	1334	1268	0.05
17	A'	1165	1107	1.20
18	A'	1118	1062	5.81
19	A'	1047	995	2.98
20	A'	972	924	8.48
21	A'	879	836	0.08
22	A'	587	558	1.00
23	A'	367	348	0.22
24	A'	206	196	0.31
25	A"	3150	2993	30.78
26	A"	3112	2958	22.53
27	A"	3066	2914	19.98
28	A"	1526	1450	7.36
29	A"	1506	1431	7.22
30	A"	1305	1240	0.06
31	A"	1116	1061	1.48
32	A"	1076	1023	0.01
33	A"	1020	969	27.76
34	A"	835	793	3.35
35	A"	715	679	0.60
36	A"	305	290	1.95
37	A"	229	218	0.20
38	A"	203	193	2.56
39	A"	129	122	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.717	-1.235	0.000
C2	-0.975	-0.176	0.000
H3	-0.280	1.790	0.000
C4	0.000	0.734	0.000
H5	-2.939	-0.281	0.880
H6	-2.939	-0.281	-0.880
H7	-2.612	1.224	0.000
C8	-2.437	0.143	0.000
H9	1.923	0.968	-0.872
H10	1.923	0.968	0.872
C11	1.477	0.466	0.000
H12	2.972	-1.103	0.000
H13	1.497	-1.520	0.885
H14	1.497	-1.520	-0.885
C15	1.882	-1.001	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0904	3.0562	2.0953	2.5729	2.5729	3.1043	2.2039	3.5474	3.5474	2.7759	3.6909	2.4012	2.4012	2.6089
C2	1.0904		2.0849	1.3337	2.1539	2.1539	2.1533	1.4960	3.2357	3.2357	2.5348	4.0545	2.9501	2.9501	2.9739
H3	3.0562	2.0849		1.0925	3.4830	3.4830	2.3996	2.7140	2.5075	2.5075	2.1998	4.3522	3.8596	3.8596	3.5302
C4	2.0953	1.3337	1.0925		3.2311	3.2311	2.6575	2.5078	2.1243	2.1243	1.5009	3.4934	2.8468	2.8468	2.5594
H5	2.5729	2.1539	3.4830	3.2311		1.7599	1.7737	1.0980	5.3165	5.0197	4.5638	6.0316	4.6053	4.9319	4.9524
H6	2.5729	2.1539	3.4830	3.2311	1.7599		1.7737	1.0980	5.0197	5.3165	4.5638	6.0316	4.9319	4.6053	4.9524
H7	3.1043	2.1533	2.3996	2.6575	1.7737	1.7737		1.0951	4.6250	4.6250	4.1584	6.0489	5.0194	5.0194	5.0142
C8	2.2039	1.4960	2.7140	2.5078	1.0980	1.0980	1.0951		4.5224	4.5224	3.9273	5.5503	4.3617	4.3617	4.4676
H9	3.5474	3.2357	2.5075	2.1243	5.3165	5.0197	4.6250	4.5224		1.7431	1.1006	2.4799	3.0758	2.5248	2.1543
H10	3.5474	3.2357	2.5075	2.1243	5.0197	5.3165	4.6250	4.5224	1.7431		1.1006	2.4799	2.5248	3.0758	2.1543
C11	2.7759	2.5348	2.1998	1.5009	4.5638	4.5638	4.1584	3.9273	1.1006	1.1006		2.1670	2.1744	2.1744	1.5220
H12	3.6909	4.0545	4.3522	3.4934	6.0316	6.0316	6.0489	5.5503	2.4799	2.4799	2.1670		1.7698	1.7698	1.0948
H13	2.4012	2.9501	3.8596	2.8468	4.6053	4.9319	5.0194	4.3617	3.0758	2.5248	2.1744	1.7698		1.7703	1.0957
H14	2.4012	2.9501	3.8596	2.8468	4.9319	4.6053	5.0194	4.3617	2.5248	3.0758	2.1744	1.7698	1.7703		1.0957
C15	2.6089	2.9739	3.5302	2.5594	4.9524	4.9524	5.0142	4.4676	2.1543	2.1543	1.5220	1.0948	1.0957	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.280	H1	C2	C8	116.008
C2	C4	H3	118.143	C2	C4	C11	126.721
C2	C8	H5	111.351	C2	C8	H6	111.351
C2	C8	H7	111.476	H3	C4	C11	115.136
C4	C2	C8	124.712	C4	C11	H9	108.508
C4	C11	H10	108.508	C4	C11	C15	115.702
H5	C8	H6	106.534	H5	C8	H7	107.955
H6	C8	H7	107.955	H9	C11	H10	104.730
H9	C11	C15	109.411	H10	C11	C15	109.411
C11	C15	H12	110.753	C11	C15	H13	111.289
C11	C15	H14	111.289	H12	C15	H13	107.790
H12	C15	H14	107.790	H13	C15	H14	107.770

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

using model chemistry: PBE1PBE/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	0.154
2	C	-0.124
3	H	0.147
4	C	-0.134
5	H	0.180
6	H	0.180
7	H	0.177
8	C	-0.568
9	H	0.175
10	H	0.175
11	C	-0.358
12	H	0.173
13	H	0.176
14	H	0.176
15	C	-0.531

	x	y	z	Total
	0.086	0.010	0.000	0.086
CHELPG
AIM
ESP

	x	y	z
x	10.343	0.674	0.000
y	0.674	7.804	0.000
z	0.000	0.000	5.710

<r²>	170.897
(<r²>)^1/2	13.073

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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