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	hartrees
Energy at 0K	-195.344388
Energy at 298.15K	-195.354335
HF Energy	-195.344388
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3050	73.42
2	A	3084	3032	13.29
3	A	3079	3027	38.28
4	A	3069	3017	17.52
5	A	3062	3010	20.61
6	A	3046	2994	3.51
7	A	3021	2970	25.84
8	A	2992	2941	28.43
9	A	2989	2938	31.55
10	A	2979	2929	32.22
11	A	1690	1661	1.11
12	A	1544	1518	10.15
13	A	1536	1510	4.02
14	A	1535	1508	5.58
15	A	1525	1499	6.91
16	A	1515	1489	1.71
17	A	1442	1417	6.49
18	A	1431	1406	5.48
19	A	1420	1396	2.30
20	A	1340	1318	1.67
21	A	1314	1292	0.88
22	A	1294	1272	0.35
23	A	1170	1150	1.98
24	A	1096	1077	5.60
25	A	1075	1057	0.04
26	A	1061	1043	0.86
27	A	991	974	0.37
28	A	984	967	5.19
29	A	917	902	11.48
30	A	851	837	1.88
31	A	798	784	3.42
32	A	716	704	43.54
33	A	567	558	7.32
34	A	481	473	2.64
35	A	320	315	0.11
36	A	253	249	0.04
37	A	217	213	0.02
38	A	117	115	0.43
39	A	29	28	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.096	-0.393	-0.443
H2	2.564	0.529	-0.819
H3	2.882	-1.043	-0.030
H4	1.615	-0.906	-1.288
C5	1.032	-0.055	0.641
H6	0.572	-0.984	1.004
H7	1.536	0.422	1.499
C8	-1.994	-0.727	-0.020
H9	-2.357	-1.111	-0.989
H10	-1.336	-1.484	0.424
H11	-2.876	-0.608	0.632
C12	-0.014	0.889	0.086
H13	0.352	1.899	-0.124
C14	-1.292	0.601	-0.210
H15	-1.915	1.393	-0.636

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	C14	H15
C1		1.1007	1.1007	1.0994	1.5560	2.1827	2.1795	4.1252	4.5432	3.7036	5.0906	2.5246	2.8975	3.5380	4.3946
H2	1.1007		1.7871	1.7829	2.1958	3.0957	2.5388	4.7954	5.1903	4.5616	5.7438	2.7562	2.6935	3.9047	4.5656
H3	1.1007	1.7871		1.7910	2.2029	2.5324	2.5101	4.8872	5.3272	4.2660	5.8126	3.4836	3.8817	4.4901	5.4146
H4	1.0994	1.7829	1.7910		2.1883	2.5202	3.0890	3.8300	3.9890	3.4606	4.8935	2.7865	3.2889	3.4473	4.2629
C5	1.5560	2.1958	2.2029	2.1883		1.0987	1.1035	3.1699	3.9064	2.7745	3.9465	1.5139	2.2055	2.5603	3.5231
H6	2.1827	3.0957	2.5324	2.5202	1.0987		1.7752	2.7754	3.5454	2.0563	3.4880	2.1666	3.1037	2.7316	3.8114
H7	2.1795	2.5388	2.5101	3.0890	1.1035	1.7752		4.0116	4.8682	3.6109	4.6124	2.1486	2.4937	3.3093	4.1728
C8	4.1252	4.7954	4.8872	3.8300	3.1699	2.7754	4.0116		1.1033	1.0971	1.1032	2.5581	3.5227	1.5138	2.2087
H9	4.5432	5.1903	5.3272	3.9890	3.9064	3.5454	4.8682	1.1033		1.7823	1.7750	3.2631	4.1410	2.1615	2.5673
H10	3.7036	4.5616	4.2660	3.4606	2.7745	2.0563	3.6109	1.0971	1.7823		1.7835	2.7371	3.8199	2.1792	3.1199
H11	5.0906	5.7438	5.8126	4.8935	3.9465	3.4880	4.6124	1.1032	1.7750	1.7835		3.2753	4.1560	2.1630	2.5563
C12	2.5246	2.7562	3.4836	2.7865	1.5139	2.1666	2.1486	2.5581	3.2631	2.7371	3.2753		1.0946	1.3433	2.0953
H13	2.8975	2.6935	3.8817	3.2889	2.2055	3.1037	2.4937	3.5227	4.1410	3.8199	4.1560	1.0946		2.0964	2.3785
C14	3.5380	3.9047	4.4901	3.4473	2.5603	2.7316	3.3093	1.5138	2.1615	2.1792	2.1630	1.3433	2.0964		1.0941
H15	4.3946	4.5656	5.4146	4.2629	3.5231	3.8114	4.1728	2.2087	2.5673	3.1199	2.5563	2.0953	2.3785	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.598	C1	C5	H7	108.949
C1	C5	C12	111.378	H2	C1	H3	108.197
H2	C1	H4	107.980	H2	C1	C5	110.664
H3	C1	H4	108.600	H3	C1	C5	111.074
H4	C1	C5	110.232	C5	C12	H13	114.523
C5	C12	C14	127.535	H6	C5	H7	106.878
H6	C5	C12	110.788	H7	C5	C12	109.127
C8	C14	C12	127.220	C8	C14	H15	114.922
H9	C8	H10	108.109	H9	C8	H11	106.985
H9	C8	C14	110.561	H10	C8	H11	108.062
H10	C8	C14	112.304	H11	C8	C14	110.624
C12	C14	H15	117.858	H13	C12	C14	117.922

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

using model chemistry: B97D3/3-21G

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	-0.562
2	H	0.194
3	H	0.192
4	H	0.203
5	C	-0.467
6	H	0.205
7	H	0.205
8	C	-0.633
9	H	0.208
10	H	0.207
11	H	0.208
12	C	-0.150
13	H	0.182
14	C	-0.176
15	H	0.184

	x	y	z	Total
	-0.007	-0.219	-0.015	0.219
CHELPG
AIM
ESP

	x	y	z
x	10.282	0.455	0.732
y	0.455	7.043	-0.260
z	0.732	-0.260	5.695

<r²>	161.842
(<r²>)^1/2	12.722

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

using model chemistry: B97D3/3-21G

States and conformations

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