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	hartrees
Energy at 0K	-195.235732
Energy at 298.15K	-195.245888
HF Energy	-195.235732
Nuclear repulsion energy	171.478099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3065	47.58
2	A	3160	3044	10.46
3	A	3155	3039	25.80
4	A	3148	3033	16.26
5	A	3141	3026	14.23
6	A	3121	3007	2.14
7	A	3106	2992	16.58
8	A	3066	2953	24.42
9	A	3062	2949	19.42
10	A	3056	2944	21.80
11	A	1756	1691	0.83
12	A	1568	1510	10.46
13	A	1562	1505	9.63
14	A	1559	1501	8.28
15	A	1552	1495	8.88
16	A	1539	1483	3.06
17	A	1472	1418	9.09
18	A	1461	1407	8.41
19	A	1451	1398	3.95
20	A	1368	1318	0.76
21	A	1342	1293	1.07
22	A	1321	1273	0.73
23	A	1201	1157	2.80
24	A	1125	1083	5.62
25	A	1103	1063	0.02
26	A	1084	1044	0.64
27	A	1039	1001	1.82
28	A	1032	994	2.48
29	A	954	919	14.41
30	A	882	849	2.31
31	A	818	788	5.27
32	A	741	714	47.90
33	A	586	565	8.68
34	A	491	473	2.44
35	A	319	307	0.04
36	A	262	253	0.07
37	A	226	218	0.02
38	A	137	132	0.44
39	A	58	56	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.156	-0.275	-0.423
H2	2.636	0.696	-0.520
H3	2.901	-1.001	-0.088
H4	1.772	-0.588	-1.394
C5	1.000	-0.191	0.586
H6	0.552	-1.170	0.681
H7	1.393	0.108	1.557
C8	-2.051	-0.646	-0.081
H9	-2.455	-0.889	-1.068
H10	-1.445	-1.483	0.250
H11	-2.890	-0.532	0.610
C12	0.013	0.793	0.136
H13	0.367	1.754	0.023
C14	-1.288	0.599	-0.151
H15	-1.809	1.428	-0.458

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.0879	1.0931	1.0897	1.5371	2.1430	2.1559	4.2370	4.6956	3.8573	5.1565	2.4585	2.7411	3.5631	4.3150
H2	1.0879		1.7714	1.7777	2.1658	3.0446	2.4911	4.8956	5.3601	4.6905	5.7725	2.7058	2.5617	3.9426	4.5054
H3	1.0931	1.7714		1.7744	2.1741	2.4775	2.4918	4.9648	5.4457	4.3858	5.8515	3.4074	3.7447	4.4844	5.3123
H4	1.0897	1.7777	1.7744		2.1623	2.4764	3.0553	4.0429	4.2502	3.7219	5.0746	2.7097	3.0768	3.5099	4.2150
C5	1.5371	2.1658	2.1741	2.1623		1.0803	1.0893	3.1557	3.8928	2.7856	3.9043	1.4647	2.1216	2.5297	3.4058
H6	2.1430	3.0446	2.4775	2.4764	1.0803		1.7625	2.7625	3.4897	2.0672	3.5012	2.1074	3.0028	2.6844	3.6907
H7	2.1559	2.4911	2.4918	3.0553	1.0893	1.7625		3.8878	4.7632	3.5068	4.4330	2.0965	2.4735	3.2164	4.0072
C8	4.2370	4.8956	4.9648	4.0429	3.1557	2.7625	3.8878		1.0933	1.0849	1.0924	2.5256	3.4087	1.4624	2.1223
H9	4.6956	5.3601	5.4457	4.2502	3.8928	3.4897	4.7632	1.0933		1.7628	1.7692	3.2195	4.0168	2.1016	2.4814
H10	3.8573	4.6905	4.3858	3.7219	2.7856	2.0672	3.5068	1.0849	1.7628		1.7670	2.7057	3.7169	2.1263	3.0182
H11	5.1565	5.7725	5.8515	5.0746	3.9043	3.5012	4.4330	1.0924	1.7692	1.7670		3.2257	4.0220	2.1032	2.4798
C12	2.4585	2.7058	3.4074	2.7097	1.4647	2.1074	2.0965	2.5256	3.2195	2.7057	3.2257		1.0303	1.3458	2.0185
H13	2.7411	2.5617	3.7447	3.0768	2.1216	3.0028	2.4735	3.4087	4.0168	3.7169	4.0220	1.0303		2.0253	2.2520
C14	3.5631	3.9426	4.4844	3.5099	2.5297	2.6844	3.2164	1.4624	2.1016	2.1263	2.1032	1.3458	2.0253		1.0264
H15	4.3150	4.5054	5.3123	4.2150	3.4058	3.6907	4.0072	2.1223	2.4814	3.0182	2.4798	2.0185	2.2520	1.0264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.660	C1	C5	H7	109.160
C1	C5	C12	109.953	H2	C1	H3	108.618
H2	C1	H4	109.442	H2	C1	C5	110.008
H3	C1	H4	108.761	H3	C1	C5	110.358
H4	C1	C5	109.627	C5	C12	H13	115.397
C5	C12	C14	128.291	H6	C5	H7	108.658
H6	C5	C12	110.900	H7	C5	C12	109.474
C8	C14	C12	128.101	C8	C14	H15	115.923
H9	C8	H10	108.050	H9	C8	H11	108.077
H9	C8	C14	109.794	H10	C8	H11	108.496
H10	C8	C14	112.336	H11	C8	C14	109.974
C12	C14	H15	115.976	H13	C12	C14	116.312

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

using model chemistry: HSEh1PBE/3-21G

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	-0.612
2	H	0.210
3	H	0.210
4	H	0.220
5	C	-0.510
6	H	0.222
7	H	0.227
8	C	-0.683
9	H	0.226
10	H	0.222
11	H	0.226
12	C	-0.168
13	H	0.203
14	C	-0.200
15	H	0.206

	x	y	z	Total
	-0.019	-0.201	-0.011	0.202
CHELPG
AIM
ESP

	x	y	z
x	10.082	0.380	0.736
y	0.380	6.848	-0.200
z	0.736	-0.200	5.541

<r²>	162.457
(<r²>)^1/2	12.746

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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