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	hartrees
Energy at 0K	-196.245179
Energy at 298.15K	-196.255088
Nuclear repulsion energy	170.079993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3035	63.75
2	A	3069	3019	10.06
3	A	3065	3014	34.68
4	A	3058	3008	37.31
5	A	3053	3003	4.87
6	A	3019	2969	9.64
7	A	3017	2968	21.05
8	A	2982	2933	33.53
9	A	2969	2920	29.37
10	A	2954	2906	29.73
11	A	1700	1672	2.32
12	A	1490	1465	5.75
13	A	1480	1456	6.58
14	A	1476	1452	3.66
15	A	1464	1440	5.68
16	A	1459	1435	0.73
17	A	1411	1388	8.61
18	A	1384	1361	1.12
19	A	1380	1357	1.81
20	A	1304	1282	7.44
21	A	1275	1254	0.39
22	A	1252	1231	0.39
23	A	1147	1128	0.94
24	A	1068	1050	3.05
25	A	1034	1017	0.33
26	A	1029	1012	0.33
27	A	1021	1004	3.46
28	A	971	955	0.26
29	A	930	914	12.61
30	A	855	841	1.91
31	A	777	764	3.02
32	A	701	689	30.25
33	A	557	548	7.47
34	A	458	450	1.46
35	A	298	293	0.03
36	A	251	247	0.03
37	A	216	212	0.01
38	A	146	143	0.42
39	A	58	57	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.203	-0.282	-0.412
H2	2.690	0.701	-0.536
H3	2.966	-0.994	-0.052
H4	1.865	-0.615	-1.408
C5	1.018	-0.194	0.569
H6	0.562	-1.192	0.690
H7	1.407	0.090	1.568
C8	-2.078	-0.674	-0.084
H9	-2.532	-0.912	-1.065
H10	-1.454	-1.532	0.214
H11	-2.916	-0.603	0.636
C12	-0.009	0.820	0.137
H13	0.378	1.844	0.029
C14	-1.311	0.617	-0.146
H15	-1.901	1.491	-0.457

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1045	1.1037	1.1033	1.5402	2.1754	2.1658	4.3113	4.8206	3.9141	5.2344	2.5311	2.8369	3.6369	4.4708
H2	1.1045		1.7836	1.7806	2.1949	3.1008	2.5396	4.9835	5.4909	4.7664	5.8739	2.7843	2.6412	4.0214	4.6597
H3	1.1037	1.7836		1.7875	2.1958	2.5241	2.4961	5.0549	5.5914	4.4606	5.9351	3.4894	3.8421	4.5717	5.4799
H4	1.1033	1.7806	1.7875		2.1917	2.5366	3.0926	4.1606	4.4207	3.8063	5.1998	2.8209	3.2135	3.6333	4.4187
C5	1.5402	2.1949	2.1958	2.1917		1.1041	1.1089	3.2006	3.9731	2.8329	3.9556	1.5061	2.2033	2.5677	3.5230
H6	2.1754	3.1008	2.5241	2.5366	1.1041		1.7682	2.7994	3.5677	2.0987	3.5275	2.1630	3.1127	2.7347	3.8181
H7	2.1658	2.5396	2.4961	3.0926	1.1089	1.7682		3.9315	4.8420	3.5557	4.4756	2.1413	2.5506	3.2560	4.1238
C8	4.3113	4.9835	5.0549	4.1606	3.2006	2.7994	3.9315		1.1064	1.1016	1.1066	2.5621	3.5199	1.5033	2.2041
H9	4.8206	5.4909	5.5914	4.4207	3.9731	3.5677	4.8420	1.1064		1.7836	1.7705	3.2875	4.1544	2.1613	2.5570
H10	3.9141	4.7664	4.4606	3.8063	2.8329	2.0987	3.5557	1.1016	1.7836		1.7826	2.7610	3.8453	2.1832	3.1280
H11	5.2344	5.8739	5.9351	5.1998	3.9556	3.5275	4.4756	1.1066	1.7705	1.7826		3.2749	4.1481	2.1622	2.5707
C12	2.5311	2.7843	3.4894	2.8209	1.5061	2.1630	2.1413	2.5621	3.2875	2.7610	3.2749		1.1003	1.3480	2.0938
H13	2.8369	2.6412	3.8421	3.2135	2.2033	3.1127	2.5506	3.5199	4.1544	3.8453	4.1481	1.1003		2.0952	2.3571
C14	3.6369	4.0214	4.5717	3.6333	2.5677	2.7347	3.2560	1.5033	2.1613	2.1832	2.1622	1.3480	2.0952		1.0992
H15	4.4708	4.6597	5.4799	4.4187	3.5230	3.8181	4.1238	2.2041	2.5570	3.1280	2.5707	2.0938	2.3571	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.599	C1	C5	H7	108.588
C1	C5	C12	112.372	H2	C1	H3	107.745
H2	C1	H4	107.511	H2	C1	C5	111.107
H3	C1	H4	108.172	H3	C1	C5	111.222
H4	C1	C5	110.928	C5	C12	H13	114.523
C5	C12	C14	128.135	H6	C5	H7	106.066
H6	C5	C12	110.991	H7	C5	C12	108.999
C8	C14	C12	127.854	C8	C14	H15	114.868
H9	C8	H10	107.758	H9	C8	H11	106.270
H9	C8	C14	110.908	H10	C8	H11	107.664
H10	C8	C14	112.972	H11	C8	C14	110.967
C12	C14	H15	117.277	H13	C12	C14	117.334

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

using model chemistry: PBEPBEultrafine/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	C	-0.481
2	H	0.157
3	H	0.156
4	H	0.165
5	C	-0.333
6	H	0.152
7	H	0.158
8	C	-0.534
9	H	0.169
10	H	0.166
11	H	0.170
12	C	-0.092
13	H	0.124
14	C	-0.106
15	H	0.129

	x	y	z	Total
	-0.030	-0.211	0.035	0.216
CHELPG
AIM
ESP

	x	y	z
x	11.092	0.314	0.687
y	0.314	7.543	-0.184
z	0.687	-0.184	6.123

<r²>	166.931
(<r²>)^1/2	12.920

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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