CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-235.787701
Energy at 298.15K	-235.799946
HF Energy	-235.787701
Nuclear repulsion energy	243.337155

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3106	20.55
2	A'	3150	3024	12.58
3	A'	3139	3013	23.68
4	A'	3131	3006	29.34
5	A'	3123	2999	73.22
6	A'	3047	2926	34.65
7	A'	3045	2924	9.66
8	A'	3042	2921	24.37
9	A'	1718	1649	23.99
10	A'	1513	1453	12.68
11	A'	1506	1446	6.38
12	A'	1491	1432	15.67
13	A'	1450	1392	0.38
14	A'	1417	1360	4.76
15	A'	1407	1351	10.53
16	A'	1338	1285	4.13
17	A'	1307	1255	0.20
18	A'	1187	1139	2.06
19	A'	1108	1063	11.17
20	A'	1003	963	1.48
21	A'	967	928	0.80
22	A'	907	871	1.69
23	A'	735	706	1.18
24	A'	521	500	1.09
25	A'	439	422	0.84
26	A'	330	317	0.21
27	A'	275	264	0.56
28	A'	257	247	0.04
29	A"	3129	3005	16.74
30	A"	3119	2995	1.22
31	A"	3105	2981	19.84
32	A"	3042	2921	31.84
33	A"	1497	1437	0.08
34	A"	1489	1429	1.30
35	A"	1474	1415	11.96
36	A"	1394	1338	8.39
37	A"	1338	1284	1.98
38	A"	1127	1082	3.18
39	A"	1058	1016	0.10
40	A"	965	926	0.08
41	A"	929	892	10.97
42	A"	919	882	41.12
43	A"	739	710	1.05
44	A"	553	531	10.53
45	A"	256	246	0.08
46	A"	214	205	0.67
47	A"	159	153	0.25
48	A"	47	45	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36169.2 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34726.1 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 B3PW91/6-31+G**

A	B	C
0.14748	0.08287	0.08205

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-1.816	0.000
C2	-0.063	-0.819	0.000
C3	-0.514	0.632	0.000
C4	1.418	-1.102	0.000
C5	-0.063	1.379	1.264
C6	-0.063	1.379	-1.264
H7	-0.651	-2.860	0.000
H8	-2.027	-1.622	0.000
H9	-1.612	0.620	0.000
H10	1.612	-2.178	0.000
H11	1.910	-0.671	-0.881
H12	1.910	-0.671	0.881
H13	-0.491	2.387	1.284
H14	-0.383	0.856	2.171
H15	1.027	1.487	1.301
H16	-0.491	2.387	-1.284
H17	-0.383	0.856	-2.171
H18	1.027	1.487	-1.301

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3393	2.4877	2.4800	3.5508	3.5508	1.0877	1.0878	2.5223	2.5945	3.2097	3.2097	4.4201	3.4902	4.0670	4.4201	3.4902	4.0670
C2	1.3393		1.5196	1.5073	2.5359	2.5359	2.1236	2.1220	2.1146	2.1565	2.1649	2.1649	3.4808	2.7606	2.8634	3.4808	2.7606	2.8634
C3	2.4877	1.5196		2.5957	1.5363	1.5363	3.4943	2.7142	1.0982	3.5234	2.8894	2.8894	2.1754	2.1863	2.1907	2.1754	2.1863	2.1907
C4	2.4800	1.5073	2.5957		3.1535	3.1535	2.7148	3.4841	3.4849	1.0933	1.0964	1.0964	4.1796	3.4333	2.9235	4.1796	3.4333	2.9235
C5	3.5508	2.5359	1.5363	3.1535		2.5279	4.4624	3.8029	2.1392	4.1297	3.5629	2.8709	1.0957	1.0950	1.0957	2.7739	3.4892	2.7887
C6	3.5508	2.5359	1.5363	3.1535	2.5279		4.4624	3.8029	2.1392	4.1297	2.8709	3.5629	2.7739	3.4892	2.7887	1.0957	1.0950	1.0957
H7	1.0877	2.1236	3.4943	2.7148	4.4624	4.4624		1.8515	3.6098	2.3635	3.4812	3.4812	5.4045	4.3116	4.8377	5.4045	4.3116	4.8377
H8	1.0878	2.1220	2.7142	3.4841	3.8029	3.8029	1.8515		2.2792	3.6817	4.1444	4.1444	4.4812	3.6815	4.5481	4.4812	3.6815	4.5481
H9	2.5223	2.1146	1.0982	3.4849	2.1392	2.1392	3.6098	2.2792		4.2687	3.8530	3.8530	2.4560	2.5059	3.0678	2.4560	2.5059	3.0678
H10	2.5945	2.1565	3.5234	1.0933	4.1297	4.1297	2.3635	3.6817	4.2687		1.7698	1.7698	5.1879	4.2303	3.9326	5.1879	4.2303	3.9326
H11	3.2097	2.1649	2.8894	1.0964	3.5629	2.8709	3.4812	4.1444	3.8530	1.7698		1.7612	4.4507	4.1109	3.1933	3.9096	3.0419	2.3697
H12	3.2097	2.1649	2.8894	1.0964	2.8709	3.5629	3.4812	4.1444	3.8530	1.7698	1.7612		3.9096	3.0419	2.3697	4.4507	4.1109	3.1933
H13	4.4201	3.4808	2.1754	4.1796	1.0957	2.7739	5.4045	4.4812	2.4560	5.1879	4.4507	3.9096		1.7729	1.7653	2.5689	3.7811	3.1304
H14	3.4902	2.7606	2.1863	3.4333	1.0950	3.4892	4.3116	3.6815	2.5059	4.2303	4.1109	3.0419	1.7729		1.7731	3.7811	4.3416	3.7998
H15	4.0670	2.8634	2.1907	2.9235	1.0957	2.7887	4.8377	4.5481	3.0678	3.9326	3.1933	2.3697	1.7653	1.7731		3.1304	3.7998	2.6014
H16	4.4201	3.4808	2.1754	4.1796	2.7739	1.0957	5.4045	4.4812	2.4560	5.1879	3.9096	4.4507	2.5689	3.7811	3.1304		1.7729	1.7653
H17	3.4902	2.7606	2.1863	3.4333	3.4892	1.0950	4.3116	3.6815	2.5059	4.2303	3.0419	4.1109	3.7811	4.3416	3.7998	1.7729		1.7731
H18	4.0670	2.8634	2.1907	2.9235	2.7887	1.0957	4.8377	4.5481	3.0678	3.9326	2.3697	3.1933	3.1304	3.7998	2.6014	1.7653	1.7731

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	120.825	C1	C2	C4	121.092
C2	C1	H7	121.751	C2	C1	H8	121.587
C2	C3	C5	112.163	C2	C3	C6	112.163
C2	C3	H9	106.642	C2	C4	H10	111.041
C2	C4	H11	111.527	C2	C4	H12	111.527
C3	C2	C4	118.084	C3	C5	H13	110.368
C3	C5	H14	111.277	C3	C5	H15	111.582
C3	C6	H16	110.368	C3	C6	H17	111.277
C3	C6	H18	111.582	C5	C3	C6	110.722
C5	C3	H9	107.417	C6	C3	H9	107.417
H7	C1	H8	116.662	H10	C4	H11	107.839
H10	C4	H12	107.839	H11	C4	H12	106.864
H13	C5	H14	108.052	H13	C5	H15	107.327
H14	C5	H15	108.076	H16	C6	H17	108.052
H16	C6	H18	107.327	H17	C6	H18	108.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.475
2	C	0.297
3	C	0.304
4	C	-0.741
5	C	-0.639
6	C	-0.639
7	H	0.141
8	H	0.138
9	H	0.143
10	H	0.164
11	H	0.169
12	H	0.169
13	H	0.159
14	H	0.168
15	H	0.157
16	H	0.159
17	H	0.168
18	H	0.157

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

	x	y	z	Total
	0.308	0.438	0.000	0.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.105	-0.848	0.000
y	-0.848	-39.880	0.000
z	0.000	0.000	-41.924

Traceless
	x	y	z
x	1.797	-0.848	0.000
y	-0.848	0.634	0.000
z	0.000	0.000	-2.431

Polar
3z²-r²	-4.862
x²-y²	0.775
xy	-0.848
xz	0.000
yz	0.000

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

	x	y	z
x	10.742	0.921	0.000
y	0.921	12.170	0.000
z	0.000	0.000	9.408

<r²> (average value of r²) Å²

<r²>	191.574
(<r²>)^1/2	13.841

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

using model chemistry: B3PW91/6-31+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 (2,3-dimethylbut-1-ene)

using model chemistry: B3PW91/6-31+G**

States and conformations

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