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	hartrees
Energy at 0K	-196.420015
Energy at 298.15K	-196.429993
Nuclear repulsion energy	171.114748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3048	50.33
2	A	3154	3031	7.51
3	A	3142	3020	34.04
4	A	3140	3018	23.55
5	A	3135	3013	14.27
6	A	3107	2987	4.74
7	A	3104	2983	16.65
8	A	3052	2933	32.30
9	A	3044	2926	29.20
10	A	3035	2918	28.57
11	A	1763	1695	3.12
12	A	1475	1418	4.15
13	A	1463	1407	6.83
14	A	1455	1399	4.95
15	A	1450	1393	3.59
16	A	1447	1391	2.24
17	A	1423	1368	8.12
18	A	1385	1331	0.89
19	A	1373	1319	1.55
20	A	1316	1265	8.26
21	A	1285	1235	0.17
22	A	1262	1213	0.14
23	A	1163	1117	0.23
24	A	1085	1043	3.24
25	A	1053	1012	3.70
26	A	1044	1003	0.56
27	A	1030	990	0.13
28	A	1006	967	0.27
29	A	947	910	13.35
30	A	874	840	1.52
31	A	787	756	3.16
32	A	721	693	27.90
33	A	565	543	6.97
34	A	469	451	1.32
35	A	289	278	0.05
36	A	253	243	0.02
37	A	206	198	0.02
38	A	144	138	0.44
39	A	54	52	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.191	-0.277	-0.406
H2	2.678	0.703	-0.523
H3	2.952	-0.987	-0.050
H4	1.863	-0.603	-1.404
C5	1.012	-0.196	0.560
H6	0.559	-1.190	0.677
H7	1.391	0.084	1.558
C8	-2.068	-0.669	-0.085
H9	-2.530	-0.891	-1.059
H10	-1.448	-1.529	0.197
H11	-2.894	-0.599	0.640
C12	-0.009	0.812	0.135
H13	0.371	1.834	0.031
C14	-1.303	0.613	-0.142
H15	-1.886	1.488	-0.445

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1003	1.0992	1.0994	1.5266	2.1617	2.1518	4.2888	4.8056	3.8948	5.2017	2.5141	2.8219	3.6152	4.4437
H2	1.1003		1.7753	1.7731	2.1807	3.0846	2.5236	4.9592	5.4728	4.7450	5.8390	2.7686	2.6285	3.9998	4.6322
H3	1.0992	1.7753		1.7792	2.1811	2.5094	2.4836	5.0294	5.5747	4.4393	5.8990	3.4691	3.8240	4.5460	5.4487
H4	1.0994	1.7731	1.7792		2.1787	2.5255	3.0772	4.1466	4.4161	3.7919	5.1776	2.8060	3.1975	3.6182	4.3989
C5	1.5266	2.1807	2.1811	2.1787		1.0988	1.1038	3.1822	3.9567	2.8210	3.9279	1.4970	2.1944	2.5511	3.5004
H6	2.1617	3.0846	2.5094	2.5255	1.0988		1.7591	2.7839	3.5561	2.0905	3.5031	2.1505	3.0986	2.7179	3.7965
H7	2.1518	2.5236	2.4836	3.0772	1.1038	1.7591		3.9027	4.8147	3.5376	4.4355	2.1251	2.5366	3.2291	4.0899
C8	4.2888	4.9592	5.0294	4.1466	3.1822	2.7839	3.9027		1.1014	1.0967	1.1016	2.5452	3.4969	1.4937	2.1947
H9	4.8056	5.4728	5.5747	4.4161	3.9567	3.5561	4.8147	1.1014		1.7765	1.7626	3.2683	4.1275	2.1471	2.5405
H10	3.8948	4.7450	4.4393	3.7919	2.8210	2.0905	3.5376	1.0967	1.7765		1.7756	2.7477	3.8268	2.1728	3.1155
H11	5.2017	5.8390	5.8990	5.1776	3.9279	3.5031	4.4355	1.1016	1.7626	1.7756		3.2509	4.1176	2.1478	2.5594
C12	2.5141	2.7686	3.4691	2.8060	1.4970	2.1505	2.1251	2.5452	3.2683	2.7477	3.2509		1.0960	1.3377	2.0781
H13	2.8219	2.6285	3.8240	3.1975	2.1944	3.0986	2.5366	3.4969	4.1275	3.8268	4.1176	1.0960		2.0795	2.3331
C14	3.6152	3.9998	4.5460	3.6182	2.5511	2.7179	3.2291	1.4937	2.1471	2.1728	2.1478	1.3377	2.0795		1.0951
H15	4.4437	4.6322	5.4487	4.3989	3.5004	3.7965	4.0899	2.1947	2.5405	3.1155	2.5594	2.0781	2.3331	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.777	C1	C5	H7	108.722
C1	C5	C12	112.501	H2	C1	H3	107.630
H2	C1	H4	107.424	H2	C1	C5	111.188
H3	C1	H4	108.046	H3	C1	C5	111.294
H4	C1	C5	111.086	C5	C12	H13	114.736
C5	C12	C14	128.209	H6	C5	H7	106.002
H6	C5	C12	110.952	H7	C5	C12	108.646
C8	C14	C12	127.942	C8	C14	H15	115.068
H9	C8	H10	107.844	H9	C8	H11	106.274
H9	C8	C14	110.753	H10	C8	H11	107.751
H10	C8	C14	113.131	H11	C8	C14	110.789
C12	C14	H15	116.989	H13	C12	C14	117.051

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

using model chemistry: B1B95/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	-0.053
2	H	0.030
3	H	0.025
4	H	0.036
5	C	-0.026
6	H	0.017
7	H	0.036
8	C	-0.003
9	H	0.044
10	H	0.029
11	H	0.045
12	C	-0.059
13	H	-0.009
14	C	-0.106
15	H	-0.005

	x	y	z	Total
	-0.032	-0.256	0.053	0.263
CHELPG
AIM
ESP

	x	y	z
x	11.330	0.337	0.607
y	0.337	7.821	-0.175
z	0.607	-0.175	6.446

<r²>	165.387
(<r²>)^1/2	12.860

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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