CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-235.711454
Energy at 298.15K	-235.723607
HF Energy	-235.711454
Nuclear repulsion energy	244.051941

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3129	18.19
2	A'	3163	3040	22.99
3	A'	3159	3037	4.50
4	A'	3151	3029	23.90
5	A'	3142	3020	62.79
6	A'	3062	2943	15.73
7	A'	3060	2941	28.37
8	A'	3057	2938	13.71
9	A'	1745	1678	17.45
10	A'	1485	1427	5.98
11	A'	1475	1418	9.57
12	A'	1457	1401	12.91
13	A'	1422	1367	2.34
14	A'	1393	1339	2.37
15	A'	1385	1331	6.79
16	A'	1334	1282	3.30
17	A'	1307	1257	0.13
18	A'	1180	1134	2.12
19	A'	1099	1057	10.99
20	A'	986	948	2.35
21	A'	964	927	0.65
22	A'	916	881	2.08
23	A'	742	713	1.27
24	A'	514	494	1.27
25	A'	420	404	0.96
26	A'	320	307	0.18
27	A'	266	256	0.56
28	A'	255	245	0.06
29	A"	3150	3028	15.35
30	A"	3140	3018	0.70
31	A"	3126	3005	18.54
32	A"	3057	2938	25.49
33	A"	1467	1410	0.01
34	A"	1458	1402	0.64
35	A"	1442	1386	8.81
36	A"	1376	1323	5.51
37	A"	1332	1281	2.36
38	A"	1140	1095	2.03
39	A"	1046	1005	0.26
40	A"	963	926	0.41
41	A"	924	888	31.56
42	A"	916	881	1.85
43	A"	742	713	0.65
44	A"	551	529	7.82
45	A"	256	246	0.05
46	A"	212	204	0.40
47	A"	153	147	0.15
48	A"	25	24	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36095.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34694.6 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 B1B95/cc-pVDZ

A	B	C
0.14857	0.08361	0.08269

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-1.809	0.000
C2	-0.062	-0.815	0.000
C3	-0.513	0.630	0.000
C4	1.412	-1.096	0.000
C5	-0.062	1.372	1.257
C6	-0.062	1.372	-1.257
H7	-0.644	-2.855	0.000
H8	-2.027	-1.608	0.000
H9	-1.614	0.611	0.000
H10	1.607	-2.174	0.000
H11	1.906	-0.664	-0.882
H12	1.906	-0.664	0.882
H13	-0.489	2.384	1.280
H14	-0.381	0.848	2.167
H15	1.031	1.480	1.292
H16	-0.489	2.384	-1.280
H17	-0.381	0.848	-2.167
H18	1.031	1.480	-1.292

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3352	2.4782	2.4708	3.5347	3.5347	1.0910	1.0912	2.5084	2.5873	3.2049	3.2049	4.4087	3.4759	4.0529	4.4087	3.4759	4.0529
C2	1.3352		1.5137	1.5005	2.5227	2.5227	2.1208	2.1182	2.1077	2.1530	2.1626	2.1626	3.4723	2.7500	2.8516	3.4723	2.7500	2.8516
C3	2.4782	1.5137		2.5855	1.5279	1.5279	3.4870	2.7012	1.1009	3.5159	2.8825	2.8825	2.1719	2.1821	2.1858	2.1719	2.1821	2.1858
C4	2.4708	1.5005	2.5855		3.1376	3.1376	2.7050	3.4761	3.4742	1.0961	1.0997	1.0997	4.1671	3.4188	2.9066	4.1671	3.4188	2.9066
C5	3.5347	2.5227	1.5279	3.1376		2.5137	4.4480	3.7840	2.1371	4.1166	3.5494	2.8572	1.0987	1.0980	1.0994	2.7645	3.4786	2.7756
C6	3.5347	2.5227	1.5279	3.1376	2.5137		4.4480	3.7840	2.1371	4.1166	2.8572	3.5494	2.7645	3.4786	2.7756	1.0987	1.0980	1.0994
H7	1.0910	2.1208	3.4870	2.7050	4.4480	4.4480		1.8621	3.5992	2.3513	3.4755	3.4755	5.3953	4.2980	4.8231	5.3953	4.2980	4.8231
H8	1.0912	2.1182	2.7012	3.4761	3.7840	3.7840	1.8621		2.2569	3.6777	4.1397	4.1397	4.4652	3.6651	4.5335	4.4652	3.6651	4.5335
H9	2.5084	2.1077	1.1009	3.4742	2.1371	2.1371	3.5992	2.2569		4.2588	3.8470	3.8470	2.4592	2.5046	3.0696	2.4592	2.5046	3.0696
H10	2.5873	2.1530	3.5159	1.0961	4.1166	4.1166	2.3513	3.6777	4.2588		1.7745	1.7745	5.1785	4.2170	3.9185	5.1785	4.2170	3.9185
H11	3.2049	2.1626	2.8825	1.0997	3.5494	2.8572	3.4755	4.1397	3.8470	1.7745		1.7641	4.4394	4.1007	3.1763	3.8976	3.0282	2.3517
H12	3.2049	2.1626	2.8825	1.0997	2.8572	3.5494	3.4755	4.1397	3.8470	1.7745	1.7641		3.8976	3.0282	2.3517	4.4394	4.1007	3.1763
H13	4.4087	3.4723	2.1719	4.1671	1.0987	2.7645	5.3953	4.4652	2.4592	5.1785	4.4394	3.8976		1.7777	1.7694	2.5600	3.7758	3.1218
H14	3.4759	2.7500	2.1821	3.4188	1.0980	3.4786	4.2980	3.6651	2.5046	4.2170	4.1007	3.0282	1.7777		1.7778	3.7758	4.3344	3.7895
H15	4.0529	2.8516	2.1858	2.9066	1.0994	2.7756	4.8231	4.5335	3.0696	3.9185	3.1763	2.3517	1.7694	1.7778		3.1218	3.7895	2.5839
H16	4.4087	3.4723	2.1719	4.1671	2.7645	1.0987	5.3953	4.4652	2.4592	5.1785	3.8976	4.4394	2.5600	3.7758	3.1218		1.7777	1.7694
H17	3.4759	2.7500	2.1821	3.4188	3.4786	1.0980	4.2980	3.6651	2.5046	4.2170	3.0282	4.1007	3.7758	4.3344	3.7895	1.7777		1.7778
H18	4.0529	2.8516	2.1858	2.9066	2.7756	1.0994	4.8231	4.5335	3.0696	3.9185	2.3517	3.1763	3.1218	3.7895	2.5839	1.7694	1.7778

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.755	C1	C2	C4	121.114
C2	C1	H7	121.559	C2	C1	H8	121.285
C2	C3	C5	112.074	C2	C3	C6	112.074
C2	C3	H9	106.365	C2	C4	H10	111.067
C2	C4	H11	111.621	C2	C4	H12	111.621
C3	C2	C4	118.131	C3	C5	H13	110.495
C3	C5	H14	111.352	C3	C5	H15	111.560
C3	C6	H16	110.495	C3	C6	H17	111.352
C3	C6	H18	111.560	C5	C3	C6	110.696
C5	C3	H9	107.669	C6	C3	H9	107.669
H7	C1	H8	117.156	H10	C4	H11	107.826
H10	C4	H12	107.826	H11	C4	H12	106.659
H13	C5	H14	108.048	H13	C5	H15	107.212
H14	C5	H15	108.005	H16	C6	H17	108.048
H16	C6	H18	107.212	H17	C6	H18	108.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.223
3	C	-0.136
4	C	0.033
5	C	-0.002
6	C	-0.002
7	H	0.012
8	H	0.012
9	H	-0.001
10	H	0.029
11	H	0.042
12	H	0.042
13	H	0.027
14	H	0.032
15	H	0.027
16	H	0.027
17	H	0.032
18	H	0.027

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

	x	y	z	Total
	0.300	0.405	0.000	0.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.815	-0.739	0.000
y	-0.739	-39.459	0.000
z	0.000	0.000	-41.210

Traceless
	x	y	z
x	1.519	-0.739	0.000
y	-0.739	0.554	0.000
z	0.000	0.000	-2.073

Polar
3z²-r²	-4.145
x²-y²	0.644
xy	-0.739
xz	0.000
yz	0.000

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

	x	y	z
x	10.218	0.795	0.000
y	0.795	11.505	0.000
z	0.000	0.000	8.245

<r²> (average value of r²) Å²

<r²>	190.050
(<r²>)^1/2	13.786

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: B1B95/cc-pVDZ

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 (2,3-dimethylbut-1-ene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)