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	hartrees
Energy at 0K	-196.610486
Energy at 298.15K	-196.620535
HF Energy	-196.610486
Nuclear repulsion energy	171.110167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3029	53.72
2	A	3116	3008	13.77
3	A	3109	3001	18.25
4	A	3097	2989	36.31
5	A	3092	2985	33.99
6	A	3068	2962	4.50
7	A	3058	2952	20.96
8	A	3028	2923	33.39
9	A	3020	2916	29.95
10	A	3008	2904	27.51
11	A	1726	1666	3.40
12	A	1511	1459	8.19
13	A	1502	1450	6.94
14	A	1499	1447	4.09
15	A	1489	1437	7.28
16	A	1487	1435	1.96
17	A	1444	1394	8.43
18	A	1416	1367	1.93
19	A	1412	1363	1.90
20	A	1343	1297	4.96
21	A	1307	1261	0.30
22	A	1285	1241	0.16
23	A	1174	1133	0.46
24	A	1096	1058	4.72
25	A	1068	1031	2.05
26	A	1054	1017	0.04
27	A	1027	991	3.24
28	A	1012	977	0.72
29	A	937	905	11.49
30	A	864	834	1.36
31	A	798	770	4.73
32	A	722	697	36.34
33	A	575	555	5.54
34	A	475	458	1.23
35	A	302	292	0.03
36	A	261	252	0.02
37	A	216	209	0.02
38	A	137	132	0.44
39	A	55	54	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.157	-0.275	-0.420
H2	2.638	0.694	-0.519
H3	2.901	-0.999	-0.081
H4	1.781	-0.591	-1.391
C5	0.998	-0.189	0.584
H6	0.553	-1.166	0.681
H7	1.389	0.112	1.553
C8	-2.050	-0.646	-0.080
H9	-2.455	-0.887	-1.066
H10	-1.447	-1.483	0.249
H11	-2.888	-0.530	0.609
C12	0.011	0.792	0.134
H13	0.361	1.751	0.020
C14	-1.288	0.597	-0.151
H15	-1.807	1.424	-0.457

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0862	1.0917	1.0883	1.5357	2.1404	2.1524	4.2378	4.6971	3.8596	5.1553	2.4599	2.7429	3.5644	4.3133
H2	1.0862		1.7679	1.7741	2.1644	3.0412	2.4882	4.8962	5.3607	4.6922	5.7712	2.7089	2.5676	3.9450	4.5054
H3	1.0917	1.7679		1.7709	2.1722	2.4749	2.4883	4.9642	5.4467	4.3873	5.8487	3.4065	3.7445	4.4835	5.3084
H4	1.0883	1.7741	1.7709		2.1618	2.4761	3.0521	4.0498	4.2585	3.7287	5.0795	2.7147	3.0808	3.5171	4.2200
C5	1.5357	2.1644	2.1722	2.1618		1.0782	1.0876	3.1535	3.8898	2.7865	3.9010	1.4624	2.1183	2.5269	3.3993
H6	2.1404	3.0412	2.4749	2.4761	1.0782		1.7591	2.7612	3.4885	2.0697	3.4991	2.1033	2.9968	2.6808	3.6838
H7	2.1524	2.4882	2.4883	3.0521	1.0876	1.7591		3.8823	4.7569	3.5051	4.4263	2.0915	2.4681	3.2100	3.9969
C8	4.2378	4.8962	4.9642	4.0498	3.1535	2.7612	3.8823		1.0918	1.0831	1.0909	2.5223	3.4016	1.4598	2.1183
H9	4.6971	5.3607	5.4467	4.2585	3.8898	3.4885	4.7569	1.0918		1.7604	1.7664	3.2148	4.0081	2.0975	2.4762
H10	3.8596	4.6922	4.3873	3.7287	2.7865	2.0697	3.5051	1.0831	1.7604		1.7646	2.7039	3.7119	2.1237	3.0132
H11	5.1553	5.7712	5.8487	5.0795	3.9010	3.4991	4.4263	1.0909	1.7664	1.7646		3.2209	4.0130	2.0989	2.4746
C12	2.4599	2.7089	3.4065	2.7147	1.4624	2.1033	2.0915	2.5223	3.2148	2.7039	3.2209		1.0276	1.3442	2.0136
H13	2.7429	2.5676	3.7445	3.0808	2.1183	2.9968	2.4681	3.4016	4.0081	3.7119	4.0130	1.0276		2.0202	2.2439
C14	3.5644	3.9450	4.4835	3.5171	2.5269	2.6808	3.2100	1.4598	2.0975	2.1237	2.0989	1.3442	2.0202		1.0235
H15	4.3133	4.5054	5.3084	4.2200	3.3993	3.6838	3.9969	2.1183	2.4762	3.0132	2.4746	2.0136	2.2439	1.0235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.676	C1	C5	H7	109.082
C1	C5	C12	110.241	H2	C1	H3	108.530
H2	C1	H4	109.349	H2	C1	C5	110.103
H3	C1	H4	108.651	H3	C1	C5	110.396
H4	C1	C5	109.777	C5	C12	H13	115.469
C5	C12	C14	128.357	H6	C5	H7	108.627
H6	C5	C12	110.851	H7	C5	C12	109.325
C8	C14	C12	128.156	C8	C14	H15	115.981
H9	C8	H10	108.076	H9	C8	H11	108.048
H9	C8	C14	109.735	H10	C8	H11	108.528
H10	C8	C14	112.425	H11	C8	C14	109.911
C12	C14	H15	115.862	H13	C12	C14	116.174

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

using model chemistry: B3LYP/TZVP

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	-0.347
2	H	0.111
3	H	0.119
4	H	0.113
5	C	-0.207
6	H	0.110
7	H	0.119
8	C	-0.370
9	H	0.123
10	H	0.118
11	H	0.124
12	C	-0.128
13	H	0.111
14	C	-0.109
15	H	0.115

	x	y	z	Total
	-0.021	-0.257	0.062	0.265
CHELPG
AIM
ESP

	x	y	z
x	12.005	0.320	0.520
y	0.320	8.249	-0.066
z	0.520	-0.066	7.377

<r²>	166.222
(<r²>)^1/2	12.893

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

using model chemistry: B3LYP/TZVP

States and conformations

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