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	hartrees
Energy at 0K	-195.086211
Energy at 298.15K	-195.096619
Nuclear repulsion energy	170.358027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3021	45.65
2	A'	3320	2988	42.77
3	A'	3282	2954	30.79
4	A'	3276	2948	73.22
5	A'	3199	2879	30.90
6	A'	3186	2867	61.56
7	A'	3184	2865	76.44
8	A'	1879	1691	0.04
9	A'	1656	1490	6.14
10	A'	1645	1481	16.93
11	A'	1643	1478	0.97
12	A'	1573	1416	7.25
13	A'	1567	1410	5.27
14	A'	1525	1373	5.37
15	A'	1465	1319	0.39
16	A'	1453	1307	1.77
17	A'	1253	1127	2.24
18	A'	1173	1055	3.10
19	A'	1147	1033	1.61
20	A'	1032	928	8.27
21	A'	916	824	0.14
22	A'	626	563	0.45
23	A'	393	354	0.25
24	A'	220	198	0.36
25	A"	3283	2954	80.77
26	A"	3252	2926	52.00
27	A"	3217	2895	33.99
28	A"	1650	1485	8.76
29	A"	1633	1469	10.18
30	A"	1411	1269	0.28
31	A"	1233	1110	3.30
32	A"	1197	1077	1.82
33	A"	1120	1008	48.53
34	A"	931	838	2.91
35	A"	803	723	0.96
36	A"	311	280	3.60
37	A"	231	208	2.05
38	A"	207	186	1.76
39	A"	124	112	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.755	-1.219	0.000
C2	-0.988	-0.168	0.000
H3	-0.261	1.777	0.000
C4	0.000	0.730	0.000
H5	-2.953	-0.242	0.874
H6	-2.953	-0.242	-0.874
H7	-2.620	1.244	0.000
C8	-2.460	0.172	0.000
H9	1.927	0.945	-0.867
H10	1.927	0.945	0.867
C11	1.490	0.455	0.000
H12	2.981	-1.115	0.000
H13	1.524	-1.539	0.878
H14	1.524	-1.539	-0.878
C15	1.900	-1.025	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0762	3.0362	2.0896	2.5592	2.5592	3.0889	2.2000	3.5533	3.5533	2.7999	3.7375	2.4634	2.4634	2.6621
C2	1.0762		2.0764	1.3347	2.1525	2.1525	2.1579	1.5107	3.2380	3.2380	2.5546	4.0801	2.9934	2.9934	3.0122
H3	3.0362	2.0764		1.0791	3.4774	3.4774	2.4185	2.7225	2.4957	2.4957	2.1940	4.3442	3.8669	3.8669	3.5384
C4	2.0896	1.3347	1.0791		3.2297	3.2297	2.6696	2.5221	2.1238	2.1238	1.5152	3.5058	2.8710	2.8710	2.5865
H5	2.5592	2.1525	3.4774	3.2297		1.7489	1.7564	1.0862	5.3157	5.0224	4.5816	6.0614	4.6613	4.9799	4.9930
H6	2.5592	2.1525	3.4774	3.2297	1.7489		1.7564	1.0862	5.0224	5.3157	4.5816	6.0614	4.9799	4.6613	4.9930
H7	3.0889	2.1579	2.4185	2.6696	1.7564	1.7564		1.0838	4.6380	4.6380	4.1847	6.0772	5.0683	5.0683	5.0572
C8	2.2000	1.5107	2.7225	2.5221	1.0862	1.0862	1.0838		4.5377	4.5377	3.9597	5.5909	4.4238	4.4238	4.5211
H9	3.5533	3.2380	2.4957	2.1238	5.3157	5.0224	4.6380	4.5377		1.7338	1.0877	2.4713	3.0624	2.5167	2.1527
H10	3.5533	3.2380	2.4957	2.1238	5.0224	5.3157	4.6380	4.5377	1.7338		1.0877	2.4713	2.5167	3.0624	2.1527
C11	2.7999	2.5546	2.1940	1.5152	4.5816	4.5816	4.1847	3.9597	1.0877	1.0877		2.1649	2.1787	2.1787	1.5354
H12	3.7375	4.0801	4.3442	3.5058	6.0614	6.0614	6.0772	5.5909	2.4713	2.4713	2.1649		1.7531	1.7531	1.0847
H13	2.4634	2.9934	3.8669	2.8710	4.6613	4.9799	5.0683	4.4238	3.0624	2.5167	2.1787	1.7531		1.7562	1.0847
H14	2.4634	2.9934	3.8669	2.8710	4.9799	4.6613	5.0683	4.4238	2.5167	3.0624	2.1787	1.7531	1.7562		1.0847
C15	2.6621	3.0122	3.5384	2.5865	4.9930	4.9930	5.0572	4.5211	2.1527	2.1527	1.5354	1.0847	1.0847	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.785	H1	C2	C8	115.487
C2	C4	H3	118.296	C2	C4	C11	127.262
C2	C8	H5	110.905	C2	C8	H6	110.905
C2	C8	H7	111.489	H3	C4	C11	114.442
C4	C2	C8	124.728	C4	C11	H9	108.241
C4	C11	H10	108.241	C4	C11	C15	115.959
H5	C8	H6	107.226	H5	C8	H7	108.075
H6	C8	H7	108.075	H9	C11	H10	105.690
H9	C11	C15	109.111	H10	C11	C15	109.111
C11	C15	H12	110.247	C11	C15	H13	111.353
C11	C15	H14	111.353	H12	C15	H13	107.818
H12	C15	H14	107.818	H13	C15	H14	108.108

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

using model chemistry: HF/LANL2DZ

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	-0.133
3	H	0.179
4	C	-0.162
5	H	0.179
6	H	0.179
7	H	0.176
8	C	-0.598
9	H	0.166
10	H	0.166
11	C	-0.292
12	H	0.175
13	H	0.172
14	H	0.172
15	C	-0.568

	x	y	z	Total
	0.093	0.011	0.000	0.094
CHELPG
AIM
ESP

	x	y	z
x	9.616	0.986	0.000
y	0.986	7.560	0.000
z	0.000	0.000	5.662

<r²>	173.598
(<r²>)^1/2	13.176

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

using model chemistry: HF/LANL2DZ

States and conformations

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