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	hartrees
Energy at 0K	-196.423899
Energy at 298.15K	-196.434063
Nuclear repulsion energy	170.315607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3040	35.99
2	A'	3142	3009	26.78
3	A'	3139	3006	41.10
4	A'	3131	2999	14.48
5	A'	3053	2924	23.82
6	A'	3033	2905	43.00
7	A'	3017	2889	39.18
8	A'	1767	1693	0.13
9	A'	1550	1484	8.17
10	A'	1536	1471	12.48
11	A'	1524	1459	2.79
12	A'	1459	1397	5.55
13	A'	1455	1393	6.56
14	A'	1411	1351	6.13
15	A'	1370	1312	0.52
16	A'	1350	1293	0.73
17	A'	1175	1126	1.95
18	A'	1121	1074	4.58
19	A'	1070	1025	2.62
20	A'	982	941	10.51
21	A'	880	842	0.01
22	A'	596	571	1.21
23	A'	373	357	0.24
24	A'	207	198	0.32
25	A"	3136	3004	39.05
26	A"	3095	2964	28.81
27	A"	3044	2915	23.80
28	A"	1542	1477	8.71
29	A"	1524	1459	9.75
30	A"	1316	1260	0.01
31	A"	1138	1089	1.36
32	A"	1101	1054	0.13
33	A"	1025	982	36.98
34	A"	859	823	5.08
35	A"	737	706	0.81
36	A"	298	285	2.57
37	A"	221	212	0.58
38	A"	201	192	2.42
39	A"	121	116	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.726	-1.236	0.000
C2	-0.980	-0.176	0.000
H3	-0.276	1.794	0.000
C4	0.000	0.737	0.000
H5	-2.949	-0.279	0.881
H6	-2.949	-0.279	-0.881
H7	-2.622	1.225	0.000
C8	-2.447	0.144	0.000
H9	1.931	0.968	-0.874
H10	1.931	0.968	0.874
C11	1.483	0.468	0.000
H12	2.980	-1.108	0.000
H13	1.505	-1.525	0.886
H14	1.505	-1.525	-0.886
C15	1.890	-1.007	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0901	3.0638	2.1028	2.5762	2.5762	3.1070	2.2062	3.5611	3.5611	2.7900	3.7084	2.4174	2.4174	2.6255
C2	1.0901		2.0926	1.3400	2.1595	2.1595	2.1585	1.5013	3.2475	3.2475	2.5460	4.0685	2.9628	2.9628	2.9875
H3	3.0638	2.0926		1.0926	3.4955	3.4955	2.4134	2.7270	2.5130	2.5130	2.2029	4.3620	3.8695	3.8695	3.5406
C4	2.1028	1.3400	1.0926		3.2413	3.2413	2.6667	2.5179	2.1316	2.1316	1.5070	3.5051	2.8576	2.8576	2.5713
H5	2.5762	2.1595	3.4955	3.2413		1.7620	1.7735	1.0986	5.3335	5.0366	4.5801	6.0516	4.6249	4.9510	4.9719
H6	2.5762	2.1595	3.4955	3.2413	1.7620		1.7735	1.0986	5.0366	5.3335	4.5801	6.0516	4.9510	4.6249	4.9719
H7	3.1070	2.1585	2.4134	2.6667	1.7735	1.7735		1.0955	4.6424	4.6424	4.1737	6.0683	5.0373	5.0373	5.0332
C8	2.2062	1.5013	2.7270	2.5179	1.0986	1.0986	1.0955		4.5394	4.5394	3.9432	5.5697	4.3801	4.3801	4.4866
H9	3.5611	3.2475	2.5130	2.1316	5.3335	5.0366	4.6424	4.5394		1.7474	1.1018	2.4852	3.0813	2.5293	2.1602
H10	3.5611	3.2475	2.5130	2.1316	5.0366	5.3335	4.6424	4.5394	1.7474		1.1018	2.4852	2.5293	3.0813	2.1602
C11	2.7900	2.5460	2.2029	1.5070	4.5801	4.5801	4.1737	3.9432	1.1018	1.1018		2.1740	2.1812	2.1812	1.5300
H12	3.7084	4.0685	4.3620	3.5051	6.0516	6.0516	6.0683	5.5697	2.4852	2.4852	2.1740		1.7709	1.7709	1.0954
H13	2.4174	2.9628	3.8695	2.8576	4.6249	4.9510	5.0373	4.3801	3.0813	2.5293	2.1812	1.7709		1.7722	1.0962
H14	2.4174	2.9628	3.8695	2.8576	4.9510	4.6249	5.0373	4.3801	2.5293	3.0813	2.1812	1.7709	1.7722		1.0962
C15	2.6255	2.9875	3.5406	2.5713	4.9719	4.9719	5.0332	4.4866	2.1602	2.1602	1.5300	1.0954	1.0962	1.0962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.491	H1	C2	C8	115.805
C2	C4	H3	118.338	C2	C4	C11	126.737
C2	C8	H5	111.384	C2	C8	H6	111.384
C2	C8	H7	111.486	H3	C4	C11	114.926
C4	C2	C8	124.703	C4	C11	H9	108.591
C4	C11	H10	108.591	C4	C11	C15	115.696
H5	C8	H6	106.633	H5	C8	H7	107.865
H6	C8	H7	107.865	H9	C11	H10	104.926
H9	C11	C15	109.246	H10	C11	C15	109.246
C11	C15	H12	110.712	C11	C15	H13	111.238
C11	C15	H14	111.238	H12	C15	H13	107.815
H12	C15	H14	107.815	H13	C15	H14	107.870

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

using model chemistry: B3PW91/6-31G

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	0.144
2	C	-0.110
3	H	0.136
4	C	-0.117
5	H	0.168
6	H	0.168
7	H	0.164
8	C	-0.534
9	H	0.166
10	H	0.166
11	C	-0.351
12	H	0.157
13	H	0.163
14	H	0.163
15	C	-0.484

	x	y	z	Total
	0.079	0.002	0.000	0.079
CHELPG
AIM
ESP

<r²>	172.076
(<r²>)^1/2	13.118

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

using model chemistry: B3PW91/6-31G

States and conformations

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