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	hartrees
Energy at 0K	-196.425272
Energy at 298.15K	-196.435084
Nuclear repulsion energy	169.172881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3057	55.40
2	A	3040	3035	16.87
3	A	3032	3027	18.62
4	A	3024	3019	37.87
5	A	3020	3014	33.13
6	A	2993	2988	5.79
7	A	2978	2973	21.34
8	A	2954	2948	37.94
9	A	2939	2934	35.40
10	A	2928	2922	31.39
11	A	1657	1654	4.52
12	A	1440	1438	5.15
13	A	1433	1430	6.02
14	A	1428	1426	2.99
15	A	1417	1414	2.77
16	A	1413	1411	3.00
17	A	1387	1384	9.43
18	A	1347	1344	0.91
19	A	1344	1342	1.69
20	A	1277	1275	5.76
21	A	1259	1256	0.42
22	A	1233	1231	0.31
23	A	1126	1124	0.22
24	A	1047	1045	4.62
25	A	1013	1011	1.82
26	A	1010	1008	0.12
27	A	993	991	3.65
28	A	956	954	0.31
29	A	907	905	11.57
30	A	835	834	1.07
31	A	764	763	3.64
32	A	682	681	32.32
33	A	556	555	5.35
34	A	452	451	1.16
35	A	287	287	0.02
36	A	247	247	0.05
37	A	205	205	0.01
38	A	124	123	0.35
39	A	46	46	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.235	-0.265	-0.407
H2	2.726	0.724	-0.475
H3	2.988	-0.995	-0.057
H4	1.919	-0.556	-1.426
C5	1.020	-0.218	0.557
H6	0.569	-1.224	0.628
H7	1.389	0.032	1.574
C8	-2.105	-0.670	-0.093
H9	-2.582	-0.872	-1.073
H10	-1.483	-1.543	0.169
H11	-2.927	-0.605	0.648
C12	-0.010	0.812	0.143
H13	0.378	1.840	0.054
C14	-1.320	0.623	-0.136
H15	-1.904	1.510	-0.428

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1065	1.1060	1.1057	1.5508	2.1832	2.1742	4.3694	4.9000	3.9728	5.2791	2.5495	2.8450	3.6736	4.5033
H2	1.1065		1.7887	1.7869	2.2048	3.1092	2.5429	5.0422	5.5746	4.8236	5.9146	2.8061	2.6534	4.0612	4.6964
H3	1.1060	1.7887		1.7916	2.2029	2.5250	2.5046	5.1033	5.6632	4.5099	5.9696	3.5063	3.8559	4.6024	5.5089
H4	1.1057	1.7869	1.7916		2.2028	2.5474	3.1026	4.2402	4.5256	3.8846	5.2713	2.8377	3.2104	3.6800	4.4586
C5	1.5508	2.2048	2.2029	2.2028		1.1053	1.1105	3.2237	4.0073	2.8586	3.9672	1.5146	2.2145	2.5814	3.5368
H6	2.1832	3.1092	2.5250	2.5474	1.1053		1.7736	2.8237	3.5976	2.1261	3.5499	2.1719	3.1241	2.7500	3.8350
H7	2.1742	2.5429	2.5046	3.1026	1.1105	1.7736		3.9339	4.8569	3.5638	4.4596	2.1479	2.5701	3.2574	4.1276
C8	4.3694	5.0422	5.1033	4.2402	3.2237	2.8237	3.9339		1.1085	1.1035	1.1089	2.5769	3.5336	1.5130	2.2149
H9	4.9000	5.5746	5.6632	4.5256	4.0073	3.5976	4.8569	1.1085		1.7892	1.7757	3.3059	4.1695	2.1689	2.5592
H10	3.9728	4.8236	4.5099	3.8846	2.8586	2.1261	3.5638	1.1035	1.7892		1.7874	2.7780	3.8631	2.1934	3.1396
H11	5.2791	5.9146	5.9696	5.2713	3.9672	3.5499	4.4596	1.1089	1.7757	1.7874		3.2822	4.1540	2.1694	2.5846
C12	2.5495	2.8061	3.5063	2.8377	1.5146	2.1719	2.1479	2.5769	3.3059	2.7780	3.2822		1.1026	1.3526	2.0979
H13	2.8450	2.6534	3.8559	3.2104	2.2145	3.1241	2.5701	3.5336	4.1695	3.8631	4.1540	1.1026		2.0977	2.3553
C14	3.6736	4.0612	4.6024	3.6800	2.5814	2.7500	3.2574	1.5130	2.1689	2.1934	2.1694	1.3526	2.0977		1.1018
H15	4.5033	4.6964	5.5089	4.4586	3.5368	3.8350	4.1276	2.2149	2.5592	3.1396	2.5846	2.0979	2.3553	1.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.420	C1	C5	H7	108.432
C1	C5	C12	112.547	H2	C1	H3	107.885
H2	C1	H4	107.744	H2	C1	C5	111.036
H3	C1	H4	108.202	H3	C1	C5	110.917
H4	C1	C5	110.922	C5	C12	H13	114.672
C5	C12	C14	128.310	H6	C5	H7	106.340
H6	C5	C12	111.032	H7	C5	C12	108.844
C8	C14	C12	128.027	C8	C14	H15	114.879
H9	C8	H10	107.962	H9	C8	H11	106.408
H9	C8	C14	110.707	H10	C8	H11	107.783
H10	C8	C14	112.985	H11	C8	C14	110.719
C12	C14	H15	117.094	H13	C12	C14	117.015

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

using model chemistry: BLYP/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	C	0.862
2	H	-0.326
3	H	-0.372
4	H	-0.348
5	C	1.010
6	H	-0.533
7	H	-0.400
8	C	0.675
9	H	-0.212
10	H	-0.552
11	H	-0.218
12	C	1.321
13	H	-0.904
14	C	0.841
15	H	-0.845

	x	y	z	Total
	-0.019	-0.301	0.083	0.313
CHELPG
AIM
ESP

	x	y	z
x	13.400	0.287	0.393
y	0.287	9.432	-0.096
z	0.393	-0.096	8.516

<r²>	170.316
(<r²>)^1/2	13.051

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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