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	hartrees
Energy at 0K	-196.261909
Energy at 298.15K	-196.271801
Nuclear repulsion energy	170.292025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3051	51.31
2	A	3064	3033	10.34
3	A	3059	3027	28.28
4	A	3054	3023	33.03
5	A	3050	3018	3.89
6	A	3013	2982	10.83
7	A	3012	2981	14.72
8	A	2975	2944	30.90
9	A	2962	2931	26.45
10	A	2948	2917	25.31
11	A	1690	1672	2.60
12	A	1457	1442	4.28
13	A	1448	1433	5.44
14	A	1443	1428	3.34
15	A	1431	1416	4.46
16	A	1424	1410	0.43
17	A	1389	1374	8.38
18	A	1353	1339	0.69
19	A	1349	1336	1.73
20	A	1282	1269	7.03
21	A	1260	1247	0.31
22	A	1235	1222	0.37
23	A	1134	1123	0.49
24	A	1055	1044	2.98
25	A	1021	1010	1.65
26	A	1016	1005	1.95
27	A	1013	1003	0.61
28	A	975	965	0.31
29	A	922	913	12.48
30	A	848	839	1.74
31	A	767	759	2.88
32	A	700	693	24.18
33	A	555	549	6.89
34	A	457	452	1.25
35	A	294	291	0.02
36	A	250	247	0.03
37	A	211	209	0.00
38	A	144	143	0.36
39	A	55	55	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.208	-0.270	-0.408
H2	2.693	0.716	-0.503
H3	2.970	-0.987	-0.059
H4	1.884	-0.578	-1.415
C5	1.014	-0.209	0.561
H6	0.559	-1.209	0.654
H7	1.390	0.051	1.569
C8	-2.082	-0.668	-0.090
H9	-2.544	-0.888	-1.069
H10	-1.461	-1.532	0.191
H11	-2.913	-0.601	0.635
C12	-0.009	0.811	0.142
H13	0.383	1.833	0.046
C14	-1.309	0.619	-0.140
H15	-1.896	1.497	-0.439

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1030	1.1020	1.1019	1.5394	2.1749	2.1639	4.3202	4.8378	3.9266	5.2370	2.5278	2.8222	3.6379	4.4684
H2	1.1030		1.7813	1.7778	2.1924	3.0982	2.5364	4.9881	5.5061	4.7741	5.8699	2.7794	2.6242	4.0194	4.6548
H3	1.1020	1.7813		1.7849	2.1940	2.5233	2.4942	5.0614	5.6063	4.4714	5.9358	3.4849	3.8280	4.5704	5.4755
H4	1.1019	1.7778	1.7849		2.1903	2.5370	3.0897	4.1821	4.4523	3.8316	5.2167	2.8175	3.1944	3.6405	4.4207
C5	1.5394	2.1924	2.1940	2.1903		1.1028	1.1075	3.1961	3.9717	2.8307	3.9469	1.5040	2.1984	2.5631	3.5174
H6	2.1749	3.0982	2.5233	2.5370	1.1028		1.7653	2.7968	3.5643	2.0981	3.5252	2.1607	3.1078	2.7318	3.8137
H7	2.1639	2.5364	2.4942	3.0897	1.1075	1.7653		3.9145	4.8291	3.5407	4.4515	2.1382	2.5512	3.2445	4.1131
C8	4.3202	4.9881	5.0614	4.1821	3.1961	2.7968	3.9145		1.1048	1.1002	1.1050	2.5569	3.5140	1.5016	2.2003
H9	4.8378	5.5061	5.6063	4.4523	3.9717	3.5643	4.8291	1.1048		1.7818	1.7668	3.2833	4.1492	2.1585	2.5502
H10	3.9266	4.7741	4.4714	3.8316	2.8307	2.0981	3.5407	1.1002	1.7818		1.7804	2.7573	3.8401	2.1812	3.1237
H11	5.2370	5.8699	5.9358	5.2167	3.9469	3.5252	4.4515	1.1050	1.7668	1.7804		3.2669	4.1397	2.1592	2.5672
C12	2.5278	2.7794	3.4849	2.8175	1.5040	2.1607	2.1382	2.5569	3.2833	2.7573	3.2669		1.0987	1.3439	2.0896
H13	2.8222	2.6242	3.8280	3.1944	2.1984	3.1078	2.5512	3.5140	4.1492	3.8401	4.1397	1.0987		2.0909	2.3538
C14	3.6379	4.0194	4.5704	3.6405	2.5631	2.7318	3.2445	1.5016	2.1585	2.1812	2.1592	1.3439	2.0909		1.0976
H15	4.4684	4.6548	5.4755	4.4207	3.5174	3.8137	4.1131	2.2003	2.5502	3.1237	2.5672	2.0896	2.3538	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.696	C1	C5	H7	108.577
C1	C5	C12	112.312	H2	C1	H3	107.769
H2	C1	H4	107.474	H2	C1	C5	111.062
H3	C1	H4	108.172	H3	C1	C5	111.247
H4	C1	C5	110.960	C5	C12	H13	114.375
C5	C12	C14	128.226	H6	C5	H7	106.012
H6	C5	C12	111.036	H7	C5	C12	108.980
C8	C14	C12	127.853	C8	C14	H15	114.786
H9	C8	H10	107.817	H9	C8	H11	106.163
H9	C8	C14	110.900	H10	C8	H11	107.676
H10	C8	C14	113.031	H11	C8	C14	110.943
C12	C14	H15	117.359	H13	C12	C14	117.392

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.398
2	H	0.126
3	H	0.122
4	H	0.131
5	C	-0.253
6	H	0.110
7	H	0.118
8	C	-0.465
9	H	0.137
10	H	0.132
11	H	0.137
12	C	-0.027
13	H	0.085
14	C	-0.045
15	H	0.089

	x	y	z	Total
	-0.025	-0.223	0.041	0.229
CHELPG
AIM
ESP

	x	y	z
x	11.434	0.292	0.605
y	0.292	7.832	-0.158
z	0.605	-0.158	6.499

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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