CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-41.124691
Energy at 298.15K	-41.136581
Nuclear repulsion energy	131.972190

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3021	65.30
2	A	3104	3009	50.04
3	A	3090	2995	10.06
4	A	3087	2993	49.79
5	A	3079	2985	60.88
6	A	3048	2955	38.31
7	A	3043	2950	23.19
8	A	3042	2949	30.06
9	A	3014	2922	41.63
10	A	3006	2914	23.01
11	A	3001	2910	72.76
12	A	2985	2894	45.15
13	A	1704	1652	2.46
14	A	1519	1473	3.30
15	A	1513	1467	8.81
16	A	1508	1462	5.61
17	A	1501	1455	11.61
18	A	1499	1453	5.22
19	A	1496	1450	3.20
20	A	1487	1442	0.62
21	A	1427	1383	3.98
22	A	1421	1378	0.79
23	A	1413	1369	1.38
24	A	1374	1332	2.41
25	A	1349	1307	7.47
26	A	1281	1242	0.18
27	A	1220	1183	3.74
28	A	1130	1095	5.95
29	A	1088	1055	7.35
30	A	1075	1042	0.45
31	A	1055	1023	2.23
32	A	1037	1006	1.36
33	A	999	968	3.06
34	A	976	946	6.45
35	A	914	886	1.54
36	A	843	817	13.70
37	A	783	759	1.29
38	A	738	715	1.57
39	A	541	524	4.55
40	A	481	466	2.92
41	A	393	381	0.34
42	A	312	302	0.70
43	A	302	293	0.28
44	A	232	225	0.08
45	A	185	180	1.10
46	A	124	120	0.10
47	A	109	106	0.90
48	A	64	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35853.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34756.3 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/CEP-121G*

A	B	C
0.20438	0.06593	0.05585

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.564	-0.350	0.244
H2	-2.882	-0.845	1.174
H3	-3.253	-0.691	-0.543
H4	-2.712	0.727	0.375
C5	-0.097	1.599	-0.078
H6	-1.113	1.995	0.016
H7	0.374	2.086	-0.945
H8	0.466	1.924	0.809
C9	2.369	-0.332	0.539
H10	2.033	-0.794	1.476
H11	2.580	0.726	0.742
C12	1.306	-0.507	-0.576
H13	1.686	-0.035	-1.498
H14	1.193	-1.577	-0.797
C15	-1.134	-0.723	-0.097
H16	-0.971	-1.795	-0.244
C17	-0.060	0.085	-0.235
H18	3.316	-0.806	0.248

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	C17	H18
C1		1.1004	1.1003	1.0948	3.1604	2.7672	3.9979	3.8306	4.9420	4.7795	5.2789	3.9590	4.6037	4.0870	1.5167	2.2054	2.5859	5.8977
H2	1.1004		1.7633	1.7713	3.9112	3.5410	4.8670	4.3606	5.3145	4.9244	5.7000	4.5518	5.3537	4.5854	2.1648	2.5621	3.2882	6.2673
H3	1.1003	1.7633		1.7737	3.9269	3.4796	4.5863	4.7435	5.7368	5.6594	6.1389	4.5631	5.0731	4.5408	2.1660	2.5530	3.3003	6.6178
H4	1.0948	1.7713	1.7737		2.7932	2.0723	3.6214	3.4236	5.1925	5.1023	5.3044	4.3092	4.8402	4.6827	2.1942	3.1263	2.7953	6.2208
C5	3.1604	3.9112	3.9269	2.7932		1.0939	1.1004	1.0997	3.1925	3.5608	2.9330	2.5791	2.8047	3.5026	2.5432	3.5090	1.5227	4.1880
H6	2.7672	3.5410	3.4796	2.0723	1.0939		1.7724	1.7683	4.2203	4.4503	3.9717	3.5297	3.7741	4.3283	2.7205	3.8018	2.1951	5.2451
H7	3.9979	4.8670	4.5863	3.6214	1.1004	1.7724		1.7632	3.4683	4.1121	3.0923	2.7801	2.5549	3.7567	3.2996	4.1677	2.1677	4.2942
H8	3.8306	4.3606	4.7435	3.4236	1.0997	1.7683	1.7632		2.9638	3.2077	2.4309	2.9213	3.2631	3.9198	3.2234	4.1242	2.1794	3.9862
C9	4.9420	5.3145	5.7368	5.1925	3.1925	4.2203	3.4683	2.9638		1.0980	1.0974	1.5508	2.1689	2.1721	3.5818	3.7299	2.5836	1.0983
H10	4.7795	4.9244	5.6594	5.1023	3.5608	4.4503	4.1121	3.2077	1.0980		1.7745	2.1963	3.0891	2.5465	3.5366	3.6032	2.8427	1.7769
H11	5.2789	5.7000	6.1389	5.3044	2.9330	3.9717	3.0923	2.4309	1.0974	1.7745		2.2093	2.5292	3.0976	4.0740	4.4653	2.8873	1.7698
C12	3.9590	4.5518	4.5631	4.3092	2.5791	3.5297	2.7801	2.9213	1.5508	2.1963	2.2093		1.1028	1.0984	2.4959	2.6375	1.5276	2.1929
H13	4.6037	5.3537	5.0731	4.8402	2.8047	3.7741	2.5549	3.2631	2.1689	3.0891	2.5292	1.1028		1.7640	3.2229	3.4250	2.1585	2.5096
H14	4.0870	4.5854	4.5408	4.6827	3.5026	4.3283	3.7567	3.9198	2.1721	2.5465	3.0976	1.0984	1.7640		2.5755	2.2444	2.1560	2.4886
C15	1.5167	2.1648	2.1660	2.1942	2.5432	2.7205	3.2996	3.2234	3.5818	3.5366	4.0740	2.4959	3.2229	2.5755		1.0943	1.3508	4.4642
H16	2.2054	2.5621	2.5530	3.1263	3.5090	3.8018	4.1677	4.1242	3.7299	3.6032	4.4653	2.6375	3.4250	2.2444	1.0943		2.0893	4.4274
C17	2.5859	3.2882	3.3003	2.7953	1.5227	2.1951	2.1677	2.1794	2.5836	2.8427	2.8873	1.5276	2.1585	2.1560	1.3508	2.0893		3.5251
H18	5.8977	6.2673	6.6178	6.2208	4.1880	5.2451	4.2942	3.9862	1.0983	1.7769	1.7698	2.1929	2.5096	2.4886	4.4642	4.4274	3.5251

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	H16	114.293	C1	C15	C17	128.693
H2	C1	H3	106.492	H2	C1	H4	107.586
H2	C1	C15	110.611	H3	C1	H4	107.810
H3	C1	C15	110.708	H4	C1	C15	113.337
C5	C17	C12	115.459	C5	C17	C15	124.411
H6	C5	H7	107.745	H6	C5	H8	107.430
H6	C5	C17	113.025	H7	C5	H8	106.530
H7	C5	C17	110.425	H8	C5	C17	111.391
C9	C12	H13	108.459	C9	C12	H14	108.954
C9	C12	C17	114.123	H10	C9	H11	107.858
H10	C9	C12	110.871	H10	C9	H18	108.007
H11	C9	C12	111.943	H11	C9	H18	107.415
C12	C9	H18	110.583	C12	C17	C15	120.130
H13	C12	H14	106.521	H13	C12	C17	109.223
H14	C12	C17	109.284	H16	C15	C17	117.014

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.582
2	H	0.166
3	H	0.166
4	H	0.163
5	C	-0.660
6	H	0.165
7	H	0.163
8	H	0.174
9	C	-0.552
10	H	0.161
11	H	0.162
12	C	-0.337
13	H	0.146
14	H	0.168
15	C	-0.288
16	H	0.172
17	C	0.446
18	H	0.167

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

	x	y	z	Total
	0.024	0.160	0.018	0.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.473	0.178	-0.721
y	0.178	-39.223	0.068
z	-0.721	0.068	-41.500

Traceless
	x	y	z
x	0.889	0.178	-0.721
y	0.178	1.263	0.068
z	-0.721	0.068	-2.152

Polar
3z²-r²	-4.305
x²-y²	-0.250
xy	0.178
xz	-0.721
yz	0.068

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

	x	y	z
x	13.708	1.137	-0.421
y	1.137	10.728	-0.016
z	-0.421	-0.016	8.491

<r²> (average value of r²) Å²

<r²>	188.304
(<r²>)^1/2	13.722

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

using model chemistry: B3LYP/CEP-121G*

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 ((E)-3-methylpent-2-ene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

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