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	hartrees
Energy at 0K	-196.509580
Energy at 298.15K	-196.519736
Nuclear repulsion energy	170.747459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3045	25.95
2	A'	3149	3018	23.74
3	A'	3143	3011	32.70
4	A'	3138	3007	14.47
5	A'	3057	2929	23.38
6	A'	3040	2913	40.11
7	A'	3032	2906	34.15
8	A'	1763	1690	0.08
9	A'	1486	1424	5.21
10	A'	1471	1410	12.54
11	A'	1461	1400	3.64
12	A'	1406	1347	8.60
13	A'	1393	1335	0.03
14	A'	1365	1308	5.32
15	A'	1333	1277	1.00
16	A'	1316	1261	0.08
17	A'	1153	1104	0.36
18	A'	1112	1066	7.91
19	A'	1029	986	2.67
20	A'	962	922	8.89
21	A'	872	836	0.06
22	A'	587	562	0.72
23	A'	366	351	0.29
24	A'	204	196	0.36
25	A"	3135	3004	31.60
26	A"	3102	2973	18.85
27	A"	3059	2931	15.21
28	A"	1478	1416	7.76
29	A"	1455	1394	7.02
30	A"	1281	1228	0.37
31	A"	1098	1052	2.47
32	A"	1058	1014	1.41
33	A"	1003	961	34.63
34	A"	829	794	2.01
35	A"	712	682	0.57
36	A"	300	288	2.12
37	A"	230	221	0.06
38	A"	205	197	3.03
39	A"	133	127	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.719	-1.238	0.000
C2	-0.978	-0.176	0.000
H3	-0.281	1.792	0.000
C4	0.000	0.734	0.000
H5	-2.939	-0.286	0.882
H6	-2.939	-0.286	-0.882
H7	-2.614	1.225	0.000
C8	-2.439	0.142	0.000
H9	1.920	0.971	-0.873
H10	1.920	0.971	0.873
C11	1.476	0.465	0.000
H12	2.978	-1.096	0.000
H13	1.504	-1.522	0.887
H14	1.504	-1.522	-0.887
C15	1.885	-1.000	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0929	3.0615	2.0985	2.5716	2.5716	3.1079	2.2059	3.5501	3.5501	2.7783	3.6990	2.4099	2.4099	2.6146
C2	1.0929		2.0881	1.3357	2.1527	2.1527	2.1542	1.4959	3.2366	3.2366	2.5366	4.0609	2.9592	2.9592	2.9791
H3	3.0615	2.0881		1.0952	3.4866	3.4866	2.4008	2.7169	2.5063	2.5063	2.2020	4.3541	3.8673	3.8673	3.5340
C4	2.0985	1.3357	1.0952		3.2329	3.2329	2.6598	2.5102	2.1225	2.1225	1.5005	3.4946	2.8524	2.8524	2.5612
H5	2.5716	2.1527	3.4866	3.2329		1.7636	1.7789	1.0998	5.3164	5.0185	4.5643	6.0362	4.6113	4.9391	4.9555
H6	2.5716	2.1527	3.4866	3.2329	1.7636		1.7789	1.0998	5.0185	5.3164	4.5643	6.0362	4.9391	4.6113	4.9555
H7	3.1079	2.1542	2.4008	2.6598	1.7789	1.7789		1.0969	4.6243	4.6243	4.1602	6.0540	5.0289	5.0289	5.0193
C8	2.2059	1.4959	2.7169	2.5102	1.0998	1.0998	1.0969		4.5227	4.5227	3.9291	5.5567	4.3711	4.3711	4.4729
H9	3.5501	3.2366	2.5063	2.1225	5.3164	5.0185	4.6243	4.5227		1.7459	1.1021	2.4801	3.0799	2.5272	2.1559
H10	3.5501	3.2366	2.5063	2.1225	5.0185	5.3164	4.6243	4.5227	1.7459		1.1021	2.4801	2.5272	3.0799	2.1559
C11	2.7783	2.5366	2.2020	1.5005	4.5643	4.5643	4.1602	3.9291	1.1021	1.1021		2.1658	2.1765	2.1765	1.5214
H12	3.6990	4.0609	4.3541	3.4946	6.0362	6.0362	6.0540	5.5567	2.4801	2.4801	2.1658		1.7723	1.7723	1.0967
H13	2.4099	2.9592	3.8673	2.8524	4.6113	4.9391	5.0289	4.3711	3.0799	2.5272	2.1765	1.7723		1.7750	1.0978
H14	2.4099	2.9592	3.8673	2.8524	4.9391	4.6113	5.0289	4.3711	2.5272	3.0799	2.1765	1.7723	1.7750		1.0978
C15	2.6146	2.9791	3.5340	2.5612	4.9555	4.9555	5.0193	4.4729	2.1559	2.1559	1.5214	1.0967	1.0978	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.219	H1	C2	C8	116.005
C2	C4	H3	118.067	C2	C4	C11	126.760
C2	C8	H5	111.145	C2	C8	H6	111.145
C2	C8	H7	111.436	H3	C4	C11	115.173
C4	C2	C8	124.776	C4	C11	H9	108.312
C4	C11	H10	108.312	C4	C11	C15	115.890
H5	C8	H6	106.610	H5	C8	H7	108.155
H6	C8	H7	108.155	H9	C11	H10	104.767
H9	C11	C15	109.486	H10	C11	C15	109.486
C11	C15	H12	110.589	C11	C15	H13	111.374
C11	C15	H14	111.374	H12	C15	H13	107.731
H12	C15	H14	107.731	H13	C15	H14	107.880

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

using model chemistry: mPW1PW91/aug-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	-0.840
2	C	0.549
3	H	-0.709
4	C	0.839
5	H	0.014
6	H	0.014
7	H	-0.203
8	C	0.048
9	H	-0.072
10	H	-0.072
11	C	0.284
12	H	-0.253
13	H	-0.033
14	H	-0.033
15	C	0.467

	x	y	z	Total
	0.109	0.015	0.000	0.110
CHELPG
AIM
ESP

	x	y	z
x	12.153	0.464	0.000
y	0.464	9.299	0.000
z	0.000	0.000	7.637

<r²>	171.581
(<r²>)^1/2	13.099

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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