CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-234.616997
Energy at 298.15K	-234.628986
Nuclear repulsion energy	240.550052

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3021	36.05
2	A	3050	3017	14.16
3	A	3049	3016	11.19
4	A	3046	3013	22.63
5	A	3036	3003	2.09
6	A	3008	2976	8.18
7	A	3004	2971	7.51
8	A	3000	2968	14.17
9	A	2968	2935	24.13
10	A	2952	2920	26.03
11	A	2945	2913	29.52
12	A	2940	2908	20.54
13	A	1721	1702	0.79
14	A	1432	1417	16.83
15	A	1423	1408	7.71
16	A	1419	1404	9.14
17	A	1414	1398	3.66
18	A	1399	1383	7.95
19	A	1396	1381	6.12
20	A	1388	1372	5.63
21	A	1355	1341	5.41
22	A	1339	1324	15.40
23	A	1334	1319	8.93
24	A	1325	1311	0.90
25	A	1269	1256	0.49
26	A	1247	1234	4.50
27	A	1204	1191	0.54
28	A	1117	1105	6.21
29	A	1068	1057	3.79
30	A	1058	1046	2.16
31	A	1011	1000	3.66
32	A	1010	998	0.64
33	A	990	979	2.24
34	A	974	964	11.83
35	A	898	888	7.17
36	A	802	793	12.74
37	A	763	754	1.87
38	A	754	746	2.23
39	A	551	545	4.61
40	A	515	510	3.08
41	A	388	383	0.68
42	A	308	304	0.36
43	A	265	262	1.47
44	A	259	257	0.87
45	A	209	206	0.37
46	A	172	170	1.44
47	A	141	140	0.30
48	A	43	42	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35006.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34625.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/cc-pVTZ

A	B	C
0.14779	0.08882	0.06194

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.784	-1.153	-0.417
H2	2.494	-0.359	-0.690
H3	2.369	-2.002	-0.037
H4	1.278	-1.474	-1.339
C5	0.778	-0.669	0.606
H6	1.314	-0.380	1.528
H7	0.109	-1.497	0.886
C8	0.759	1.760	-0.027
H9	0.120	2.583	-0.375
H10	1.225	2.061	0.927
H11	1.585	1.644	-0.748
C12	-2.214	-0.710	-0.061
H13	-3.060	-0.510	0.618
H14	-2.661	-0.949	-1.040
H15	-1.704	-1.614	0.298
C16	-0.009	0.501	0.131
C17	-1.313	0.455	-0.154
H18	-1.774	1.389	-0.500

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0998	1.0989	1.0998	1.5141	2.1454	2.1497	3.1124	4.0897	3.5283	2.8236	4.0382	4.9943	4.4926	3.5897	2.5002	3.4989	4.3734
H2	1.0998		1.7727	1.7732	2.1727	2.5128	3.0769	2.8175	3.7931	3.1751	2.2000	4.7630	5.7075	5.2001	4.4912	2.7712	3.9292	4.6160
H3	1.0989	1.7727		1.7789	2.1730	2.4890	2.4931	4.0919	5.1178	4.3299	3.7965	4.7620	5.6678	5.2356	4.1047	3.4568	4.4277	5.3738
H4	1.0998	1.7732	1.7789		2.1637	3.0695	2.5136	3.5284	4.3276	4.1996	3.1887	3.7963	4.8550	3.9846	3.4041	2.7782	3.4403	4.2677
C5	1.5141	2.1727	2.1730	2.1637		1.1054	1.1006	2.5100	3.4594	2.7850	2.7991	3.0659	3.8410	3.8226	2.6734	1.4881	2.4923	3.4601
H6	2.1454	2.5128	2.4890	3.0695	1.1054		1.7643	2.7029	3.7182	2.5156	3.0581	3.8839	4.4697	4.7665	3.4850	2.1169	3.2293	4.0968
H7	2.1497	3.0769	2.4931	2.5136	1.1006	1.7643		3.4440	4.2696	3.7290	3.8359	2.6292	3.3293	3.4175	1.9092	2.1389	2.6290	3.7140
C8	3.1124	2.8175	4.0919	3.5284	2.5100	2.7029	3.4440		1.0985	1.1035	1.1028	3.8654	4.4892	4.4787	4.1898	1.4833	2.4515	2.6040
H9	4.0897	3.7931	5.1178	4.3276	3.4594	3.7182	4.2696	1.0985		1.7855	1.7800	4.0479	4.5454	4.5437	4.6248	2.1460	2.5741	2.2426
H10	3.5283	3.1751	4.3299	4.1996	2.7850	2.5156	3.7290	1.1035	1.7855		1.7632	4.5258	5.0068	5.2942	4.7413	2.1429	3.1917	3.3892
H11	2.8236	2.2000	3.7965	3.1887	2.7991	3.0581	3.8359	1.1028	1.7800	1.7632		4.5223	5.2995	4.9840	4.7464	2.1500	3.1882	3.3786
C12	4.0382	4.7630	4.7620	3.7963	3.0659	3.8839	2.6292	3.8654	4.0479	4.5258	4.5223		1.1023	1.1022	1.0987	2.5227	1.4761	2.1886
H13	4.9943	5.7075	5.6678	4.8550	3.8410	4.4697	3.3293	4.4892	4.5454	5.0068	5.2995	1.1023		1.7603	1.7774	3.2504	2.1403	2.5513
H14	4.4926	5.2001	5.2356	3.9846	3.8226	4.7665	3.4175	4.4787	4.5437	5.2942	4.9840	1.1022	1.7603		1.7742	3.2407	2.1386	2.5574
H15	3.5897	4.4912	4.1047	3.4041	2.6734	3.4850	1.9092	4.1898	4.6248	4.7413	4.7464	1.0987	1.7774	1.7742		2.7151	2.1539	3.1078
C16	2.5002	2.7712	3.4568	2.7782	1.4881	2.1169	2.1389	1.4833	2.1460	2.1429	2.1500	2.5227	3.2504	3.2407	2.7151		1.3347	2.0741
C17	3.4989	3.9292	4.4277	3.4403	2.4923	3.2293	2.6290	2.4515	2.5741	3.1917	3.1882	1.4761	2.1403	2.1386	2.1539	1.3347		1.0976
H18	4.3734	4.6160	5.3738	4.2677	3.4601	4.0968	3.7140	2.6040	2.2426	3.3892	3.3786	2.1886	2.5513	2.5574	3.1078	2.0741	1.0976

picture of (Z)-3-methylpent-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.977	C1	C5	H7	109.594
C1	C5	C16	112.769	H2	C1	H3	107.454
H2	C1	H4	107.444	H2	C1	C5	111.459
H3	C1	H4	108.008	H3	C1	C5	111.545
H4	C1	C5	110.745	C5	C16	C8	115.282
C5	C16	C17	123.902	H6	C5	H7	106.216
H6	C5	C16	108.516	H7	C5	C16	110.538
C8	C16	C17	120.814	H9	C8	H10	108.358
H9	C8	H11	107.925	H9	C8	C16	111.578
H10	C8	H11	106.104	H10	C8	C16	111.016
H11	C8	C16	111.631	C12	C17	C16	127.591
C12	C17	H18	115.724	H13	C12	H14	105.978
H13	C12	H15	107.718	H13	C12	C17	111.395
H14	C12	H15	107.434	H14	C12	C17	111.256
H15	C12	C17	112.724	C16	C17	H18	116.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	H	0.114
3	H	0.117
4	H	0.120
5	C	-0.213
6	H	0.110
7	H	0.110
8	C	-0.336
9	H	0.104
10	H	0.113
11	H	0.111
12	C	-0.333
13	H	0.121
14	H	0.121
15	H	0.103
16	C	0.054
17	C	-0.173
18	H	0.104

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.119	-0.165	0.049	0.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.114	0.327	0.734
y	0.327	-39.706	-0.444
z	0.734	-0.444	-41.267

Traceless
	x	y	z
x	1.372	0.327	0.734
y	0.327	0.484	-0.444
z	0.734	-0.444	-1.857

Polar
3z²-r²	-3.713
x²-y²	0.592
xy	0.327
xz	0.734
yz	-0.444

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.173	0.392	0.554
y	0.392	11.283	-0.174
z	0.554	-0.174	8.992

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-ene)

using model chemistry: LSDA/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 ((Z)-3-methylpent-2-ene)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-3-methylpent-2-ene)