CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.861975
Energy at 298.15K	-235.874108
HF Energy	-235.861975
Nuclear repulsion energy	239.800924

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3019	50.50
2	A	3140	3002	0.59
3	A	3135	2997	24.74
4	A	3129	2991	34.57
5	A	3127	2989	45.87
6	A	3100	2964	3.98
7	A	3097	2961	19.43
8	A	3088	2952	26.38
9	A	3053	2919	28.11
10	A	3051	2917	27.16
11	A	3047	2913	40.38
12	A	3036	2902	32.00
13	A	1773	1695	1.13
14	A	1532	1464	8.66
15	A	1511	1445	0.50
16	A	1505	1439	10.72
17	A	1500	1434	6.49
18	A	1490	1424	0.38
19	A	1485	1419	5.55
20	A	1483	1418	8.43
21	A	1428	1365	2.39
22	A	1425	1363	2.56
23	A	1417	1355	7.03
24	A	1401	1339	1.47
25	A	1357	1297	2.09
26	A	1311	1253	1.39
27	A	1241	1187	1.57
28	A	1150	1099	3.08
29	A	1112	1063	3.32
30	A	1084	1036	2.05
31	A	1071	1024	2.33
32	A	1061	1014	2.47
33	A	1028	983	10.02
34	A	1012	967	0.50
35	A	933	891	5.69
36	A	853	815	13.82
37	A	814	778	1.48
38	A	756	723	0.69
39	A	578	553	3.13
40	A	532	508	2.35
41	A	404	386	0.30
42	A	315	301	0.42
43	A	269	258	0.97
44	A	237	227	1.75
45	A	211	201	0.07
46	A	156	149	0.75
47	A	100	96	0.09
48	A	77	73	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36384.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34783.8 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 wB97X-D/cc-pVTZ

A	B	C
0.13218	0.09532	0.06261

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-1.319	-0.444
H2	2.300	-0.636	-0.958
H3	2.222	-2.132	-0.032
H4	0.944	-1.737	-1.187
C5	0.837	-0.605	0.658
H6	1.535	-0.230	1.411
H7	0.200	-1.329	1.165
C8	0.779	1.830	-0.077
H9	0.141	2.610	-0.490
H10	1.199	2.193	0.864
H11	1.618	1.684	-0.761
C12	-2.174	-0.716	-0.031
H13	-3.022	-0.494	0.622
H14	-2.590	-0.980	-1.006
H15	-1.669	-1.596	0.362
C16	0.021	0.549	0.136
C17	-1.274	0.474	-0.152
H18	-1.751	1.371	-0.536

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0903	1.0903	1.0902	1.5306	2.1531	2.1485	3.2812	4.2003	3.7723	3.0197	3.8677	4.8368	4.2643	3.4010	2.5289	3.4203	4.3164
H2	1.0903		1.7613	1.7619	2.1802	2.5228	3.0657	3.0288	3.9271	3.5412	2.4262	4.5702	5.5532	4.9024	4.2914	2.7921	3.8288	4.5405
H3	1.0903	1.7613		1.7671	2.1740	2.4846	2.4833	4.2173	5.1994	4.5345	3.9318	4.6188	5.5322	5.0426	3.9473	3.4730	4.3623	5.3205
H4	1.0902	1.7619	1.7671		2.1671	3.0613	2.5004	3.7395	4.4758	4.4409	3.5127	3.4788	4.5322	3.6184	3.0405	2.7982	3.2985	4.1647
C5	1.5306	2.1802	2.1740	2.1671		1.0935	1.0895	2.5442	3.4844	2.8292	2.8039	3.0913	3.8606	3.8281	2.7110	1.5067	2.5056	3.4679
H6	2.1531	2.5228	2.4846	3.0613	1.0935		1.7464	2.6520	3.6917	2.5073	2.8966	4.0098	4.6325	4.8399	3.6378	2.1275	3.2915	4.1418
H7	2.1485	3.0657	2.4833	2.5004	1.0895	1.7464		3.4433	4.2732	3.6734	3.8466	2.7287	3.3722	3.5525	2.0520	2.1490	2.6754	3.7401
C8	3.2812	3.0288	4.2173	3.7395	2.5442	2.6520	3.4433		1.0890	1.0931	1.0925	3.8990	4.5092	4.4842	4.2329	1.5030	2.4618	2.6113
H9	4.2003	3.9271	5.1994	4.4758	3.4844	3.6917	4.2732	1.0890		1.7683	1.7645	4.0784	4.5691	4.5407	4.6574	2.1574	2.5853	2.2621
H10	3.7723	3.5412	4.5345	4.4409	2.8292	2.5073	3.6734	1.0931	1.7683		1.7542	4.5434	5.0096	5.2845	4.7785	2.1493	3.1792	3.3671
H11	3.0197	2.4262	3.9318	3.5127	2.8039	2.8966	3.8466	1.0925	1.7645	1.7542		4.5465	5.3086	4.9863	4.7769	2.1543	3.1940	3.3906
C12	3.8677	4.5702	4.6188	3.4788	3.0913	4.0098	2.7287	3.8990	4.0784	4.5434	4.5465		1.0923	1.0923	1.0882	2.5396	1.4962	2.1881
H13	4.8368	5.5532	5.5322	4.5322	3.8606	4.6325	3.3722	4.5092	4.5691	5.0096	5.3086	1.0923		1.7527	1.7636	3.2535	2.1419	2.5366
H14	4.2643	4.9024	5.0426	3.6184	3.8281	4.8399	3.5525	4.4842	4.5407	5.2845	4.9863	1.0923	1.7527		1.7598	3.2348	2.1388	2.5404
H15	3.4010	4.2914	3.9473	3.0405	2.7110	3.6378	2.0520	4.2329	4.6574	4.7785	4.7769	1.0882	1.7636	1.7598		2.7403	2.1681	3.1004
C16	2.5289	2.7921	3.4730	2.7982	1.5067	2.1275	2.1490	1.5030	2.1574	2.1493	2.1543	2.5396	3.2535	3.2348	2.7403		1.3296	2.0657
C17	3.4203	3.8288	4.3623	3.2985	2.5056	3.2915	2.6754	2.4618	2.5853	3.1792	3.1940	1.4962	2.1419	2.1388	2.1681	1.3296		1.0861
H18	4.3164	4.5405	5.3205	4.1647	3.4679	4.1418	3.7401	2.6113	2.2621	3.3671	3.3906	2.1881	2.5366	2.5404	3.1004	2.0657	1.0861

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	109.139	C1	C5	H7	109.007
C1	C5	C16	112.731	H2	C1	H3	107.754
H2	C1	H4	107.807	H2	C1	C5	111.472
H3	C1	H4	108.270	H3	C1	C5	110.979
H4	C1	C5	110.427	C5	C16	C8	115.417
C5	C16	C17	123.986	H6	C5	H7	106.268
H6	C5	C16	108.767	H7	C5	C16	110.712
C8	C16	C17	120.585	H9	C8	H10	108.257
H9	C8	H11	107.964	H9	C8	C16	111.680
H10	C8	H11	106.754	H10	C8	C16	110.776
H11	C8	C16	111.216	C12	C17	C16	127.880
C12	C17	H18	114.923	H13	C12	H14	106.699
H13	C12	H15	107.963	H13	C12	C17	110.715
H14	C12	H15	107.621	H14	C12	C17	110.465
H15	C12	C17	113.114	C16	C17	H18	117.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	H	0.091
3	H	0.092
4	H	0.096
5	C	-0.180
6	H	0.094
7	H	0.105
8	C	-0.266
9	H	0.090
10	H	0.091
11	H	0.089
12	C	-0.260
13	H	0.094
14	H	0.092
15	H	0.088
16	C	0.023
17	C	-0.181
18	H	0.116

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

	x	y	z	Total
	0.145	-0.152	0.048	0.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.719	0.309	0.679
y	0.309	-39.435	-0.640
z	0.679	-0.640	-40.765

Traceless
	x	y	z
x	1.381	0.309	0.679
y	0.309	0.307	-0.640
z	0.679	-0.640	-1.688

Polar
3z²-r²	-3.376
x²-y²	0.716
xy	0.309
xz	0.679
yz	-0.640

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

	x	y	z
x	13.122	0.341	0.473
y	0.341	10.714	-0.161
z	0.473	-0.161	8.688

<r²> (average value of r²) Å²

<r²>	206.819
(<r²>)^1/2	14.381

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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