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	hartrees
Energy at 0K	-196.486789
Energy at 298.15K	-196.496916
Nuclear repulsion energy	170.902712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3024	29.74
2	A'	3160	2996	27.22
3	A'	3157	2994	32.74
4	A'	3150	2988	12.60
5	A'	3077	2918	21.12
6	A'	3058	2900	37.58
7	A'	3043	2886	35.07
8	A'	1784	1692	0.16
9	A'	1541	1462	5.38
10	A'	1526	1447	9.59
11	A'	1510	1432	2.22
12	A'	1449	1374	7.74
13	A'	1441	1367	0.57
14	A'	1401	1328	9.16
15	A'	1354	1284	0.83
16	A'	1338	1269	0.03
17	A'	1167	1106	1.28
18	A'	1116	1058	5.56
19	A'	1050	996	2.84
20	A'	972	922	8.31
21	A'	879	833	0.06
22	A'	588	557	0.94
23	A'	367	348	0.21
24	A'	205	194	0.30
25	A"	3153	2990	32.72
26	A"	3115	2954	24.06
27	A"	3069	2910	21.26
28	A"	1532	1453	7.13
29	A"	1512	1434	7.03
30	A"	1310	1242	0.06
31	A"	1120	1062	1.47
32	A"	1080	1025	0.01
33	A"	1023	970	27.80
34	A"	837	794	3.27
35	A"	717	680	0.58
36	A"	305	289	1.94
37	A"	228	216	0.22
38	A"	203	192	2.49
39	A"	127	121	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-0.720	-1.233	0.000
C2	-0.976	-0.175	0.000
H3	-0.278	1.788	0.000
C4	0.000	0.733	0.000
H5	-2.939	-0.278	0.879
H6	-2.939	-0.278	-0.879
H7	-2.612	1.225	0.000
C8	-2.438	0.146	0.000
H9	1.923	0.966	-0.871
H10	1.923	0.966	0.871
C11	1.477	0.464	0.000
H12	2.972	-1.104	0.000
H13	1.500	-1.522	0.884
H14	1.500	-1.522	-0.884
C15	1.883	-1.003	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0890	3.0536	2.0940	2.5707	2.5707	3.1020	2.2026	3.5469	3.5469	2.7768	3.6946	2.4071	2.4071	2.6134
C2	1.0890		2.0835	1.3331	2.1531	2.1531	2.1531	1.4965	3.2348	3.2348	2.5354	4.0560	2.9542	2.9542	2.9769
H3	3.0536	2.0835		1.0911	3.4819	3.4819	2.4013	2.7141	2.5053	2.5053	2.1983	4.3499	3.8597	3.8597	3.5299
C4	2.0940	1.3331	1.0911		3.2300	3.2300	2.6581	2.5080	2.1236	2.1236	1.5014	3.4935	2.8487	2.8487	2.5612
H5	2.5707	2.1531	3.4819	3.2300		1.7582	1.7716	1.0967	5.3147	5.0185	4.5636	6.0328	4.6098	4.9356	4.9549
H6	2.5707	2.1531	3.4819	3.2300	1.7582		1.7716	1.0967	5.0185	5.3147	4.5636	6.0328	4.9356	4.6098	4.9549
H7	3.1020	2.1531	2.4013	2.6581	1.7716	1.7716		1.0938	4.6250	4.6250	4.1595	6.0502	5.0235	5.0235	5.0172
C8	2.2026	1.4965	2.7141	2.5080	1.0967	1.0967	1.0938		4.5221	4.5221	3.9283	5.5524	4.3667	4.3667	4.4712
H9	3.5469	3.2348	2.5053	2.1236	5.3147	5.0185	4.6250	4.5221		1.7414	1.0993	2.4781	3.0738	2.5235	2.1535
H10	3.5469	3.2348	2.5053	2.1236	5.0185	5.3147	4.6250	4.5221	1.7414		1.0993	2.4781	2.5235	3.0738	2.1535
C11	2.7768	2.5354	2.1983	1.5014	4.5636	4.5636	4.1595	3.9283	1.0993	1.0993		2.1661	2.1742	2.1742	1.5226
H12	3.6946	4.0560	4.3499	3.4935	6.0328	6.0328	6.0502	5.5524	2.4781	2.4781	2.1661		1.7676	1.7676	1.0936
H13	2.4071	2.9542	3.8597	2.8487	4.6098	4.9356	5.0235	4.3667	3.0738	2.5235	2.1742	1.7676		1.7686	1.0944
H14	2.4071	2.9542	3.8597	2.8487	4.9356	4.6098	5.0235	4.3667	2.5235	3.0738	2.1742	1.7676	1.7686		1.0944
C15	2.6134	2.9769	3.5299	2.5612	4.9549	4.9549	5.0172	4.4712	2.1535	2.1535	1.5226	1.0936	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.318	H1	C2	C8	115.946
C2	C4	H3	118.166	C2	C4	C11	126.778
C2	C8	H5	111.324	C2	C8	H6	111.324
C2	C8	H7	111.504	H3	C4	C11	115.056
C4	C2	C8	124.736	C4	C11	H9	108.491
C4	C11	H10	108.491	C4	C11	C15	115.765
H5	C8	H6	106.558	H5	C8	H7	107.957
H6	C8	H7	107.957	H9	C11	H10	104.759
H9	C11	C15	109.382	H10	C11	C15	109.382
C11	C15	H12	110.710	C11	C15	H13	111.307
C11	C15	H14	111.307	H12	C15	H13	107.776
H12	C15	H14	107.776	H13	C15	H14	107.804

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

using model chemistry: mPW1PW91/6-31G*

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	0.154
2	C	-0.124
3	H	0.146
4	C	-0.135
5	H	0.179
6	H	0.179
7	H	0.176
8	C	-0.564
9	H	0.174
10	H	0.174
11	C	-0.354
12	H	0.172
13	H	0.175
14	H	0.175
15	C	-0.528

	x	y	z	Total
	0.085	0.010	0.000	0.086
CHELPG
AIM
ESP

<r²>	170.944
(<r²>)^1/2	13.075

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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