CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.872532
Energy at 298.15K	-235.884611
Nuclear repulsion energy	237.780045

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3017	63.35
2	A	3125	3002	10.61
3	A	3121	2999	39.54
4	A	3119	2997	9.22
5	A	3115	2993	43.34
6	A	3085	2964	11.40
7	A	3071	2950	0.12
8	A	3070	2950	60.34
9	A	3045	2925	28.11
10	A	3029	2910	15.86
11	A	3026	2908	68.39
12	A	3022	2903	20.02
13	A	1750	1681	0.29
14	A	1527	1467	7.17
15	A	1515	1456	4.08
16	A	1513	1454	2.57
17	A	1511	1452	4.39
18	A	1497	1439	2.97
19	A	1495	1437	5.58
20	A	1489	1431	1.96
21	A	1430	1374	1.46
22	A	1428	1372	1.10
23	A	1420	1364	2.28
24	A	1395	1340	1.97
25	A	1346	1294	6.07
26	A	1304	1253	1.51
27	A	1234	1185	1.89
28	A	1143	1099	4.36
29	A	1106	1062	3.09
30	A	1075	1033	3.83
31	A	1067	1025	0.45
32	A	1056	1014	4.24
33	A	1021	981	5.80
34	A	1003	963	0.64
35	A	927	891	5.03
36	A	844	811	9.92
37	A	795	764	1.63
38	A	744	715	0.83
39	A	566	544	2.28
40	A	524	503	2.78
41	A	397	381	0.38
42	A	305	293	0.28
43	A	269	258	0.98
44	A	243	233	0.79
45	A	220	212	0.09
46	A	173	167	0.93
47	A	132	127	0.21
48	A	49	47	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36238.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34818.1 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 B3LYP/6-31G**

A	B	C
0.13594	0.08966	0.06061

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-1.263	-0.437
H2	2.405	-0.538	-0.894
H3	2.335	-2.068	-0.013
H4	1.109	-1.689	-1.236
C5	0.844	-0.613	0.647
H6	1.492	-0.243	1.453
H7	0.210	-1.383	1.097
C8	0.742	1.841	-0.062
H9	0.091	2.622	-0.467
H10	1.156	2.203	0.888
H11	1.593	1.727	-0.746
C12	-2.207	-0.749	-0.039
H13	-3.059	-0.535	0.619
H14	-2.630	-1.015	-1.016
H15	-1.699	-1.634	0.351
C16	0.002	0.538	0.130
C17	-1.306	0.448	-0.157
H18	-1.797	1.348	-0.529

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0948	1.0951	1.0946	1.5401	2.1601	2.1589	3.2779	4.2142	3.7547	3.0090	3.9845	4.9524	4.3997	3.5322	2.5555	3.4907	4.3844
H2	1.0948		1.7668	1.7668	2.1945	2.5354	3.0816	3.0193	3.9388	3.5001	2.4103	4.6949	5.6695	5.0588	4.4263	2.8243	3.9090	4.6195
H3	1.0951	1.7668		1.7723	2.1849	2.4876	2.4933	4.2214	5.2180	4.5216	3.9353	4.7291	5.6429	5.1732	4.0732	3.4998	4.4270	5.3851
H4	1.0946	1.7668	1.7723		2.1840	3.0765	2.5186	3.7382	4.4951	4.4344	3.4845	3.6480	4.7055	3.8052	3.2253	2.8369	3.3995	4.2616
C5	1.5401	2.1945	2.1849	2.1840		1.0988	1.0942	2.5570	3.5029	2.8442	2.8244	3.1295	3.9037	3.8721	2.7559	1.5162	2.5277	3.4927
H6	2.1601	2.5354	2.4876	3.0765	1.0988		1.7518	2.6842	3.7223	2.5334	2.9543	4.0202	4.6361	4.8666	3.6512	2.1396	3.3006	4.1563
H7	2.1589	3.0816	2.4933	2.5186	1.0942	1.7518		3.4677	4.3009	3.7149	3.8706	2.7447	3.4110	3.5591	2.0650	2.1604	2.6870	3.7587
C8	3.2779	3.0193	4.2214	3.7382	2.5570	2.6842	3.4677		1.0935	1.0983	1.0975	3.9253	4.5345	4.5214	4.2674	1.5112	2.4788	2.6281
H9	4.2142	3.9388	5.2180	4.4951	3.5029	3.7223	4.3009	1.0935		1.7735	1.7699	4.1021	4.5903	4.5756	4.6891	2.1696	2.6028	2.2786
H10	3.7547	3.5001	4.5216	4.4344	2.8442	2.5334	3.7149	1.0983	1.7735		1.7578	4.5700	5.0337	5.3217	4.8132	2.1631	3.1990	3.3851
H11	3.0090	2.4103	3.9353	3.4845	2.8244	2.9543	3.8706	1.0975	1.7699	1.7578		4.5901	5.3499	5.0425	4.8309	2.1707	3.2226	3.4177
C12	3.9845	4.6949	4.7291	3.6480	3.1295	4.0202	2.7447	3.9253	4.1021	4.5700	4.5901		1.0977	1.0978	1.0924	2.5624	1.5028	2.1920
H13	4.9524	5.6695	5.6429	4.7055	3.9037	4.6361	3.4110	4.5345	4.5903	5.0337	5.3499	1.0977		1.7574	1.7693	3.2807	2.1546	2.5410
H14	4.3997	5.0588	5.1732	3.8052	3.8721	4.8666	3.5591	4.5214	4.5756	5.3217	5.0425	1.0978	1.7574		1.7660	3.2645	2.1525	2.5526
H15	3.5322	4.4263	4.0732	3.2253	2.7559	3.6512	2.0650	4.2674	4.6891	4.8132	4.8309	1.0924	1.7693	1.7660		2.7679	2.1786	3.1106
C16	2.5555	2.8243	3.4998	2.8369	1.5162	2.1396	2.1604	1.5112	2.1696	2.1631	2.1707	2.5624	3.2807	3.2645	2.7679		1.3421	2.0803
C17	3.4907	3.9090	4.4270	3.3995	2.5277	3.3006	2.6870	2.4788	2.6028	3.1990	3.2226	1.5028	2.1546	2.1525	2.1786	1.3421		1.0909
H18	4.3844	4.6195	5.3851	4.2616	3.4927	4.1563	3.7587	2.6281	2.2786	3.3851	3.4177	2.1920	2.5410	2.5526	3.1106	2.0803	1.0909

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	108.726	C1	C5	H7	108.903
C1	C5	C16	113.466	H2	C1	H3	107.576
H2	C1	H4	107.610	H2	C1	C5	111.678
H3	C1	H4	108.074	H3	C1	C5	110.893
H4	C1	C5	110.847	C5	C16	C8	115.263
C5	C16	C17	124.226	H6	C5	H7	106.036
H6	C5	C16	108.758	H7	C5	C16	110.668
C8	C16	C17	120.510	H9	C8	H10	108.028
H9	C8	H11	107.765	H9	C8	C16	111.807
H10	C8	H11	106.360	H10	C8	C16	110.992
H11	C8	C16	111.645	C12	C17	C16	128.408
C12	C17	H18	114.441	H13	C12	H14	106.346
H13	C12	H15	107.771	H13	C12	C17	110.940
H14	C12	H15	107.474	H14	C12	C17	110.767
H15	C12	C17	113.229	C16	C17	H18	117.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	H	0.104
3	H	0.100
4	H	0.109
5	C	-0.230
6	H	0.094
7	H	0.097
8	C	-0.364
9	H	0.105
10	H	0.108
11	H	0.109
12	C	-0.351
13	H	0.112
14	H	0.113
15	H	0.106
16	C	0.142
17	C	-0.112
18	H	0.068

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

	x	y	z	Total
	0.118	-0.130	0.032	0.178
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.544	0.350	0.592
y	0.350	-39.088	-0.464
z	0.592	-0.464	-40.425

Traceless
	x	y	z
x	1.213	0.350	0.592
y	0.350	0.396	-0.464
z	0.592	-0.464	-1.609

Polar
3z²-r²	-3.218
x²-y²	0.544
xy	0.350
xz	0.592
yz	-0.464

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

	x	y	z
x	12.265	0.382	0.653
y	0.382	9.561	-0.215
z	0.653	-0.215	7.437

<r²> (average value of r²) Å²

<r²>	211.788
(<r²>)^1/2	14.553

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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