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	hartrees
Energy at 0K	-196.254952
Energy at 298.15K	-196.264926
Nuclear repulsion energy	169.459090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3060	29.44
2	A'	3055	3037	26.62
3	A'	3050	3032	26.04
4	A'	3047	3030	9.06
5	A'	2971	2954	21.63
6	A'	2951	2934	39.33
7	A'	2935	2918	34.14
8	A'	1702	1692	0.13
9	A'	1431	1422	4.26
10	A'	1411	1403	9.87
11	A'	1394	1386	4.21
12	A'	1352	1344	5.75
13	A'	1341	1333	0.01
14	A'	1315	1308	8.77
15	A'	1279	1272	0.98
16	A'	1259	1251	0.49
17	A'	1113	1107	0.23
18	A'	1082	1075	9.28
19	A'	995	989	2.38
20	A'	934	928	10.53
21	A'	845	840	0.15
22	A'	569	566	0.97
23	A'	354	352	0.27
24	A'	196	195	0.37
25	A"	3048	3031	26.98
26	A"	3009	2992	18.38
27	A"	2958	2941	18.32
28	A"	1419	1411	5.88
29	A"	1398	1390	6.11
30	A"	1236	1229	0.08
31	A"	1053	1047	1.22
32	A"	1011	1005	0.00
33	A"	969	964	22.73
34	A"	796	791	3.34
35	A"	684	681	0.63
36	A"	297	296	1.73
37	A"	224	223	0.03
38	A"	197	196	2.91
39	A"	129	129	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.723	-1.251	0.000
C2	-0.987	-0.179	0.000
H3	-0.284	1.808	0.000
C4	0.000	0.738	0.000
H5	-2.964	-0.295	0.889
H6	-2.964	-0.295	-0.889
H7	-2.639	1.231	0.000
C8	-2.455	0.138	0.000
H9	1.933	0.986	-0.880
H10	1.933	0.986	0.880
C11	1.483	0.470	0.000
H12	3.006	-1.098	0.000
H13	1.518	-1.533	0.895
H14	1.518	-1.533	-0.895
C15	1.902	-1.001	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.1045	3.0905	2.1170	2.5928	2.5928	3.1360	2.2202	3.5829	3.5829	2.7985	3.7328	2.4300	2.4300	2.6375
C2	1.1045		2.1072	1.3472	2.1703	2.1703	2.1721	1.5018	3.2648	3.2648	2.5541	4.0977	2.9851	2.9851	3.0040
H3	3.0905	2.1072		1.1067	3.5201	3.5201	2.4242	2.7384	2.5235	2.5235	2.2171	4.3899	3.9001	3.9001	3.5597
C4	2.1170	1.3472	1.1067		3.2620	3.2620	2.6847	2.5271	2.1386	2.1386	1.5076	3.5227	2.8748	2.8748	2.5777
H5	2.5928	2.1703	3.5201	3.2620		1.7772	1.7960	1.1119	5.3618	5.0617	4.5990	6.0888	4.6496	4.9800	4.9965
H6	2.5928	2.1703	3.5201	3.2620	1.7772		1.7960	1.1119	5.0617	5.3618	4.5990	6.0888	4.9800	4.6496	4.9965
H7	3.1360	2.1721	2.4242	2.6847	1.7960	1.7960		1.1086	4.6628	4.6628	4.1923	6.1070	5.0721	5.0721	5.0605
C8	2.2202	1.5018	2.7384	2.5271	1.1119	1.1119	1.1086		4.5551	4.5551	3.9522	5.5993	4.4022	4.4022	4.5037
H9	3.5829	3.2648	2.5235	2.1386	5.3618	5.0617	4.6628	4.5551		1.7599	1.1150	2.5034	3.1091	2.5527	2.1733
H10	3.5829	3.2648	2.5235	2.1386	5.0617	5.3618	4.6628	4.5551	1.7599		1.1150	2.5034	2.5527	3.1091	2.1733
C11	2.7985	2.5541	2.2171	1.5076	4.5990	4.5990	4.1923	3.9522	1.1150	1.1150		2.1854	2.1937	2.1937	1.5293
H12	3.7328	4.0977	4.3899	3.5227	6.0888	6.0888	6.1070	5.5993	2.5034	2.5034	2.1854		1.7901	1.7901	1.1082
H13	2.4300	2.9851	3.9001	2.8748	4.6496	4.9800	5.0721	4.4022	3.1091	2.5527	2.1937	1.7901		1.7898	1.1096
H14	2.4300	2.9851	3.9001	2.8748	4.9800	4.6496	5.0721	4.4022	2.5527	3.1091	2.1937	1.7901	1.7898		1.1096
C15	2.6375	3.0040	3.5597	2.5777	4.9965	4.9965	5.0605	4.5037	2.1733	2.1733	1.5293	1.1082	1.1096	1.1096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.087	H1	C2	C8	115.997
C2	C4	H3	118.013	C2	C4	C11	126.841
C2	C8	H5	111.403	C2	C8	H6	111.403
C2	C8	H7	111.749	H3	C4	C11	115.146
C4	C2	C8	124.916	C4	C11	H9	108.336
C4	C11	H10	108.336	C4	C11	C15	116.158
H5	C8	H6	106.103	H5	C8	H7	107.964
H6	C8	H7	107.964	H9	C11	H10	104.230
H9	C11	C15	109.554	H10	C11	C15	109.554
C11	C15	H12	110.901	C11	C15	H13	111.479
C11	C15	H14	111.479	H12	C15	H13	107.638
H12	C15	H14	107.638	H13	C15	H14	107.516

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.019
2	C	-0.096
3	H	-0.024
4	C	-0.037
5	H	0.043
6	H	0.043
7	H	0.026
8	C	-0.010
9	H	0.036
10	H	0.036
11	C	-0.044
12	H	0.027
13	H	0.041
14	H	0.041
15	C	-0.063

	x	y	z	Total
	0.105	-0.006	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	11.599	0.563	0.000
y	0.563	8.634	0.000
z	0.000	0.000	6.265

<r²>	173.736
(<r²>)^1/2	13.181

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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