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	hartrees
Energy at 0K	-194.369656
Energy at 298.15K	-194.379827
Nuclear repulsion energy	171.490281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3026	19.30
2	A'	3072	3017	19.10
3	A'	3056	3001	9.77
4	A'	3052	2997	8.49
5	A'	2984	2930	12.32
6	A'	2966	2912	20.79
7	A'	2953	2900	15.93
8	A'	1731	1700	0.12
9	A'	1506	1479	12.06
10	A'	1490	1464	17.00
11	A'	1467	1441	8.11
12	A'	1396	1371	14.22
13	A'	1395	1370	13.73
14	A'	1351	1327	2.19
15	A'	1322	1298	1.29
16	A'	1296	1272	2.42
17	A'	1145	1124	1.86
18	A'	1100	1081	5.95
19	A'	1036	1017	5.73
20	A'	963	946	15.40
21	A'	871	855	0.25
22	A'	588	578	2.67
23	A'	373	366	0.33
24	A'	220	216	0.45
25	A"	3060	3005	16.60
26	A"	3024	2970	11.62
27	A"	2980	2926	8.88
28	A"	1497	1470	12.66
29	A"	1480	1453	12.71
30	A"	1283	1260	0.12
31	A"	1098	1079	0.72
32	A"	1062	1043	2.97
33	A"	975	957	38.88
34	A"	829	814	7.97
35	A"	706	693	1.26
36	A"	312	306	2.69
37	A"	240	236	0.27
38	A"	204	200	4.44
39	A"	139	137	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.652	-1.246	0.000
C2	-0.947	-0.186	0.000
H3	-0.305	1.810	0.000
C4	0.000	0.752	0.000
H5	-2.905	-0.339	0.889
H6	-2.905	-0.339	-0.889
H7	-2.600	1.186	0.000
C8	-2.410	0.098	0.000
H9	1.926	0.989	-0.884
H10	1.926	0.989	0.884
C11	1.473	0.493	0.000
H12	2.934	-1.121	0.000
H13	1.426	-1.485	0.894
H14	1.426	-1.485	-0.894
C15	1.839	-0.983	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.1000	3.0756	2.1014	2.5865	2.5865	3.1158	2.2130	3.5245	3.5245	2.7457	3.5877	2.2743	2.2743	2.5046
C2	1.1000		2.0970	1.3329	2.1560	2.1560	2.1482	1.4907	3.2275	3.2275	2.5135	3.9917	2.8485	2.8485	2.8975
H3	3.0756	2.0970		1.1013	3.4884	3.4884	2.3780	2.7138	2.5366	2.5366	2.2129	4.3684	3.8275	3.8275	3.5211
C4	2.1014	1.3329	1.1013		3.2279	3.2279	2.6356	2.4975	2.1326	2.1326	1.4958	3.4808	2.7989	2.7989	2.5282
H5	2.5865	2.1560	3.4884	3.2279		1.7785	1.7914	1.1072	5.3149	5.0102	4.5443	5.9577	4.4796	4.8215	4.8693
H6	2.5865	2.1560	3.4884	3.2279	1.7785		1.7914	1.1072	5.0102	5.3149	4.5443	5.9577	4.8215	4.4796	4.8693
H7	3.1158	2.1482	2.3780	2.6356	1.7914	1.7914		1.1047	4.6156	4.6156	4.1314	5.9952	4.9127	4.9127	4.9402
C8	2.2130	1.4907	2.7138	2.4975	1.1072	1.1072	1.1047		4.5145	4.5145	3.9035	5.4813	4.2446	4.2446	4.3845
H9	3.5245	3.2275	2.5366	2.1326	5.3149	5.0102	4.6156	4.5145		1.7687	1.1105	2.5001	3.0873	2.5236	2.1629
H10	3.5245	3.2275	2.5366	2.1326	5.0102	5.3149	4.6156	4.5145	1.7687		1.1105	2.5001	2.5236	3.0873	2.1629
C11	2.7457	2.5135	2.2129	1.4958	4.5443	4.5443	4.1314	3.9035	1.1105	1.1105		2.1769	2.1708	2.1708	1.5206
H12	3.5877	3.9917	4.3684	3.4808	5.9577	5.9577	5.9952	5.4813	2.5001	2.5001	2.1769		1.7905	1.7905	1.1035
H13	2.2743	2.8485	3.8275	2.7989	4.4796	4.8215	4.9127	4.2446	3.0873	2.5236	2.1708	1.7905		1.7884	1.1054
H14	2.2743	2.8485	3.8275	2.7989	4.8215	4.4796	4.9127	4.2446	2.5236	3.0873	2.1708	1.7905	1.7884		1.1054
C15	2.5046	2.8975	3.5211	2.5282	4.8693	4.8693	4.9402	4.3845	2.1629	2.1629	1.5206	1.1035	1.1054	1.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.177	H1	C2	C8	116.533
C2	C4	H3	118.657	C2	C4	C11	125.293
C2	C8	H5	111.319	C2	C8	H6	111.319
C2	C8	H7	110.845	H3	C4	C11	116.050
C4	C2	C8	124.290	C4	C11	H9	108.926
C4	C11	H10	108.926	C4	C11	C15	113.892
H5	C8	H6	106.853	H5	C8	H7	108.168
H6	C8	H7	108.168	H9	C11	H10	105.569
H9	C11	C15	109.596	H10	C11	C15	109.596
C11	C15	H12	111.119	C11	C15	H13	110.515
C11	C15	H14	110.515	H12	C15	H13	108.307
H12	C15	H14	108.307	H13	C15	H14	107.977

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

using model chemistry: LSDA/3-21G*

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	0.189
2	C	-0.178
3	H	0.186
4	C	-0.155
5	H	0.225
6	H	0.225
7	H	0.216
8	C	-0.685
9	H	0.225
10	H	0.225
11	C	-0.488
12	H	0.213
13	H	0.217
14	H	0.217
15	C	-0.635

	x	y	z	Total
	0.078	-0.007	0.000	0.078
CHELPG
AIM
ESP

	x	y	z
x	10.112	0.680	0.000
y	0.680	7.546	0.000
z	0.000	0.000	5.355

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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