CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-235.724252
Energy at 298.15K	-235.736138
HF Energy	-235.724252
Nuclear repulsion energy	237.862230

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3030	75.69
2	A	3068	3015	35.49
3	A	3065	3013	25.73
4	A	3064	3011	14.05
5	A	3058	3005	51.25
6	A	3026	2974	13.85
7	A	3015	2963	7.58
8	A	3013	2962	51.53
9	A	2983	2932	41.58
10	A	2980	2929	42.92
11	A	2967	2916	54.13
12	A	2962	2911	48.97
13	A	1693	1664	0.64
14	A	1489	1463	9.41
15	A	1476	1451	0.47
16	A	1474	1449	9.98
17	A	1471	1446	7.54
18	A	1460	1435	2.58
19	A	1457	1432	10.71
20	A	1453	1428	0.37
21	A	1391	1367	1.67
22	A	1388	1364	2.07
23	A	1380	1356	3.62
24	A	1352	1329	2.36
25	A	1310	1287	3.94
26	A	1269	1247	1.76
27	A	1200	1180	2.55
28	A	1115	1096	3.56
29	A	1076	1057	3.15
30	A	1053	1035	1.81
31	A	1036	1018	1.24
32	A	1023	1006	3.48
33	A	1000	983	7.79
34	A	980	963	1.46
35	A	908	892	6.01
36	A	807	793	16.10
37	A	780	766	1.37
38	A	732	719	0.78
39	A	556	546	3.39
40	A	513	504	2.52
41	A	389	383	0.35
42	A	302	297	0.40
43	A	262	257	1.27
44	A	224	221	1.53
45	A	203	199	0.05
46	A	176	173	1.29
47	A	113	111	0.41
48	A	44	43	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35419.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34810.2 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 B97D3/6-31+G**

A	B	C
0.12829	0.09499	0.06173

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	-1.444	-0.454
H2	2.147	-0.829	-1.087
H3	2.094	-2.266	-0.042
H4	0.714	-1.875	-1.100
C5	0.853	-0.603	0.672
H6	1.649	-0.230	1.336
H7	0.217	-1.252	1.289
C8	0.862	1.838	-0.097
H9	0.256	2.630	-0.557
H10	1.271	2.224	0.851
H11	1.725	1.645	-0.754
C12	-2.182	-0.655	-0.007
H13	-3.052	-0.396	0.618
H14	-2.583	-0.964	-0.986
H15	-1.694	-1.529	0.440
C16	0.061	0.577	0.137
C17	-1.256	0.523	-0.157
H18	-1.720	1.428	-0.562

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16	C17	H18
C1		1.0990	1.0996	1.0985	1.5435	2.1691	2.1683	3.3611	4.2584	3.8998	3.1128	3.7842	4.7844	4.1369	3.3095	2.5454	3.3919	4.3100
H2	1.0990		1.7775	1.7738	2.1948	2.5452	3.0903	3.1219	3.9777	3.7210	2.5323	4.4654	5.4884	4.7329	4.1919	2.7973	3.7779	4.5085
H3	1.0996	1.7775		1.7820	2.1943	2.4990	2.5150	4.2857	5.2550	4.6518	3.9930	4.5702	5.5149	4.9459	3.8890	3.4997	4.3605	5.3355
H4	1.0985	1.7738	1.7820		2.1855	3.0847	2.5189	3.8493	4.5609	4.5741	3.6792	3.3280	4.3959	3.4228	2.8794	2.8229	3.2437	4.1386
C5	1.5435	2.1948	2.1943	2.1855		1.1017	1.0988	2.5594	3.5096	2.8636	2.8015	3.1112	3.9112	3.8324	2.7202	1.5185	2.5305	3.5031
H6	2.1691	2.5452	2.4990	3.0847	1.1017		1.7599	2.6362	3.7013	2.5299	2.8091	4.0822	4.7585	4.8828	3.6967	2.1472	3.3519	4.2077
H7	2.1683	3.0903	2.5150	2.5189	1.0988	1.7599		3.4476	4.2985	3.6588	3.8529	2.7920	3.4452	3.6196	2.1096	2.1672	2.7223	3.7899
C8	3.3611	3.1219	4.2857	3.8493	2.5594	2.6362	3.4476		1.0977	1.1023	1.1019	3.9358	4.5633	4.5289	4.2611	1.5123	2.4940	2.6558
H9	4.2584	3.9777	5.2550	4.5609	3.5096	3.7013	4.2985	1.0977		1.7820	1.7795	4.1276	4.6349	4.6003	4.7001	2.1758	2.6244	2.3134
H10	3.8998	3.7210	4.6518	4.5741	2.8636	2.5299	3.6588	1.1023	1.7820		1.7656	4.5774	5.0609	5.3288	4.8007	2.1653	3.2092	3.4031
H11	3.1128	2.5323	3.9930	3.6792	2.8015	2.8091	3.8529	1.1019	1.7795	1.7656		4.5955	5.3735	5.0423	4.8158	2.1691	3.2412	3.4579
C12	3.7842	4.4654	4.5702	3.3280	3.1112	4.0822	2.7920	3.9358	4.1276	4.5774	4.5955		1.1017	1.1021	1.0966	2.5633	1.5055	2.2042
H13	4.7844	5.4884	5.5149	4.3959	3.9112	4.7585	3.4452	4.5633	4.6349	5.0609	5.3735	1.1017		1.7651	1.7773	3.2970	2.1612	2.5483
H14	4.1369	4.7329	4.9459	3.4228	3.8324	4.8828	3.6196	4.5289	4.6003	5.3288	5.0423	1.1021	1.7651		1.7728	3.2599	2.1584	2.5779
H15	3.3095	4.1919	3.8890	2.8794	2.7202	3.6967	2.1096	4.2611	4.7001	4.8007	4.8158	1.0966	1.7773	1.7728		2.7578	2.1809	3.1220
C16	2.5454	2.7973	3.4997	2.8229	1.5185	2.1472	2.1672	1.5123	2.1758	2.1653	2.1691	2.5633	3.2970	3.2599	2.7578		1.3506	2.0945
C17	3.3919	3.7779	4.3605	3.2437	2.5305	3.3519	2.7223	2.4940	2.6244	3.2092	3.2412	1.5055	2.1612	2.1584	2.1809	1.3506		1.0951
H18	4.3100	4.5085	5.3355	4.1386	3.5031	4.2077	3.7899	2.6558	2.3134	3.4031	3.4579	2.2042	2.5483	2.5779	3.1220	2.0945	1.0951

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	109.041	C1	C5	H7	108.926
C1	C5	C16	112.986	H2	C1	H3	107.693
H2	C1	H4	107.680	H2	C1	C5	111.527
H3	C1	H4	108.178	H3	C1	C5	111.083
H4	C1	C5	110.533	C5	C16	C8	115.287
C5	C16	C17	123.946	H6	C5	H7	106.087
H6	C5	C16	108.834	H7	C5	C16	110.723
C8	C16	C17	120.757	H9	C8	H10	108.120
H9	C8	H11	107.829	H9	C8	C16	111.848
H10	C8	H11	106.494	H10	C8	C16	110.885
H11	C8	C16	111.435	C12	C17	C16	128.019
C12	C17	H18	114.704	H13	C12	H14	106.478
H13	C12	H15	107.848	H13	C12	C17	111.011
H14	C12	H15	107.469	H14	C12	C17	110.699
H15	C12	C17	113.042	C16	C17	H18	117.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.607
2	H	0.149
3	H	0.149
4	H	0.157
5	C	-0.114
6	H	0.142
7	H	0.139
8	C	-0.671
9	H	0.151
10	H	0.159
11	H	0.154
12	C	-0.712
13	H	0.160
14	H	0.161
15	H	0.145
16	C	0.363
17	C	-0.045
18	H	0.121

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

	x	y	z	Total
	0.140	-0.177	0.032	0.228
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.305	0.389	0.669
y	0.389	-40.107	-0.678
z	0.669	-0.678	-41.457

Traceless
	x	y	z
x	1.477	0.389	0.669
y	0.389	0.274	-0.678
z	0.669	-0.678	-1.751

Polar
3z²-r²	-3.502
x²-y²	0.802
xy	0.389
xz	0.669
yz	-0.678

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

	x	y	z
x	13.657	0.293	0.513
y	0.293	11.037	-0.127
z	0.513	-0.127	9.024

<r²> (average value of r²) Å²

<r²>	209.886
(<r²>)^1/2	14.487

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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