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	hartrees
Energy at 0K	-196.507084
Energy at 298.15K	-196.517217
Nuclear repulsion energy	171.129696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3032	26.20
2	A'	3148	3006	22.21
3	A'	3145	3003	29.25
4	A'	3139	2997	11.76
5	A'	3062	2923	19.94
6	A'	3044	2906	34.89
7	A'	3030	2893	31.71
8	A'	1771	1690	0.13
9	A'	1510	1441	4.42
10	A'	1494	1426	8.99
11	A'	1476	1409	2.43
12	A'	1417	1353	7.22
13	A'	1409	1345	0.22
14	A'	1378	1316	8.67
15	A'	1340	1279	0.68
16	A'	1319	1259	0.11
17	A'	1154	1101	0.77
18	A'	1108	1058	6.73
19	A'	1035	988	2.81
20	A'	963	919	8.40
21	A'	870	831	0.07
22	A'	585	558	0.86
23	A'	363	347	0.20
24	A'	202	193	0.31
25	A"	3140	2998	27.74
26	A"	3103	2962	19.83
27	A"	3056	2918	17.27
28	A"	1499	1431	6.13
29	A"	1480	1413	5.62
30	A"	1293	1234	0.11
31	A"	1107	1057	1.73
32	A"	1068	1020	0.38
33	A"	1025	978	21.84
34	A"	833	795	2.49
35	A"	715	682	0.65
36	A"	301	288	1.76
37	A"	230	220	0.08
38	A"	204	195	2.23
39	A"	131	125	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.720	-1.230	0.000
C2	-0.974	-0.172	0.000
H3	-0.276	1.786	0.000
C4	0.000	0.732	0.000
H5	-2.935	-0.277	0.878
H6	-2.935	-0.277	-0.878
H7	-2.609	1.226	0.000
C8	-2.435	0.147	0.000
H9	1.920	0.966	-0.869
H10	1.920	0.966	0.869
C11	1.475	0.463	0.000
H12	2.968	-1.105	0.000
H13	1.497	-1.522	0.883
H14	1.497	-1.522	-0.883
C15	1.880	-1.004	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0879	3.0487	2.0896	2.5665	2.5665	3.0983	2.1995	3.5420	3.5420	2.7716	3.6895	2.4036	2.4036	2.6094
C2	1.0879		2.0794	1.3293	2.1507	2.1507	2.1507	1.4947	3.2295	3.2295	2.5304	4.0509	2.9510	2.9510	2.9730
H3	3.0487	2.0794		1.0900	3.4781	3.4781	2.3989	2.7103	2.5005	2.5005	2.1947	4.3450	3.8559	3.8559	3.5260
C4	2.0896	1.3293	1.0900		3.2254	3.2254	2.6550	2.5039	2.1207	2.1207	1.4991	3.4899	2.8461	2.8461	2.5585
H5	2.5665	2.1507	3.4781	3.2254		1.7552	1.7707	1.0957	5.3075	5.0119	4.5569	6.0248	4.6034	4.9287	4.9480
H6	2.5665	2.1507	3.4781	3.2254	1.7552		1.7707	1.0957	5.0119	5.3075	4.5569	6.0248	4.9287	4.6034	4.9480
H7	3.0983	2.1507	2.3989	2.6550	1.7707	1.7707		1.0926	4.6188	4.6188	4.1541	6.0438	5.0185	5.0185	5.0118
C8	2.1995	1.4947	2.7103	2.5039	1.0957	1.0957	1.0926		4.5155	4.5155	3.9222	5.5455	4.3614	4.3614	4.4654
H9	3.5420	3.2295	2.5005	2.1207	5.3075	5.0119	4.6188	4.5155		1.7384	1.0985	2.4777	3.0725	2.5237	2.1531
H10	3.5420	3.2295	2.5005	2.1207	5.0119	5.3075	4.6188	4.5155	1.7384		1.0985	2.4777	2.5237	3.0725	2.1531
C11	2.7716	2.5304	2.1947	1.4991	4.5569	4.5569	4.1541	3.9222	1.0985	1.0985		2.1647	2.1729	2.1729	1.5216
H12	3.6895	4.0509	4.3450	3.4899	6.0248	6.0248	6.0438	5.5455	2.4777	2.4777	2.1647		1.7660	1.7660	1.0925
H13	2.4036	2.9510	3.8559	2.8461	4.6034	4.9287	5.0185	4.3614	3.0725	2.5237	2.1729	1.7660		1.7666	1.0935
H14	2.4036	2.9510	3.8559	2.8461	4.9287	4.6034	5.0185	4.3614	2.5237	3.0725	2.1729	1.7660	1.7666		1.0935
C15	2.6094	2.9730	3.5260	2.5585	4.9480	4.9480	5.0118	4.4654	2.1531	2.1531	1.5216	1.0925	1.0935	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.309	H1	C2	C8	115.890
C2	C4	H3	118.180	C2	C4	C11	126.814
C2	C8	H5	111.314	C2	C8	H6	111.314
C2	C8	H7	111.508	H3	C4	C11	115.005
C4	C2	C8	124.801	C4	C11	H9	108.469
C4	C11	H10	108.469	C4	C11	C15	115.769
H5	C8	H6	106.437	H5	C8	H7	108.025
H6	C8	H7	108.025	H9	C11	H10	104.613
H9	C11	C15	109.466	H10	C11	C15	109.466
C11	C15	H12	110.734	C11	C15	H13	111.324
C11	C15	H14	111.324	H12	C15	H13	107.771
H12	C15	H14	107.771	H13	C15	H14	107.752

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.111
2	C	-0.067
3	H	0.107
4	C	-0.076
5	H	0.148
6	H	0.148
7	H	0.143
8	C	-0.493
9	H	0.136
10	H	0.136
11	C	-0.269
12	H	0.139
13	H	0.147
14	H	0.147
15	C	-0.457

	x	y	z	Total
	0.095	0.014	0.000	0.096
CHELPG
AIM
ESP

	x	y	z
x	10.700	0.566	0.000
y	0.566	8.021	0.000
z	0.000	0.000	6.045

<r²>	170.483
(<r²>)^1/2	13.057

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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