CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-267.763212
Energy at 298.15K	-267.769851
HF Energy	-267.763212
Nuclear repulsion energy	220.482866

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3205	0.09
2	A'	3303	3175	0.19
3	A'	3289	3162	3.09
4	A'	3156	3034	6.40
5	A'	3057	2939	17.42
6	A'	1638	1575	15.49
7	A'	1552	1492	2.60
8	A'	1523	1464	22.72
9	A'	1465	1408	5.22
10	A'	1404	1349	1.61
11	A'	1278	1228	7.24
12	A'	1234	1186	12.09
13	A'	1172	1126	11.00
14	A'	1087	1045	9.52
15	A'	1056	1015	12.54
16	A'	1008	969	0.80
17	A'	925	889	2.28
18	A'	907	872	19.86
19	A'	659	633	1.06
20	A'	326	314	2.92
21	A"	3111	2991	11.24
22	A"	1536	1476	9.63
23	A"	1111	1067	8.58
24	A"	913	878	0.00
25	A"	850	817	18.48
26	A"	760	730	76.08
27	A"	644	619	0.18
28	A"	620	596	7.72
29	A"	242	233	8.39
30	A"	112	108	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21635.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20796.3 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 B3PW91/3-21G

A	B	C
0.28943	0.11611	0.08418

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.062	-0.250	0.000
C2	0.000	0.662	0.000
C3	0.493	-1.528	0.000
C4	-1.181	-0.022	0.000
C5	-0.864	-1.430	0.000
C6	0.344	2.108	0.000
H7	1.185	-2.351	0.000
H8	-2.166	0.414	0.000
H9	-1.566	-2.246	0.000
H10	-0.573	2.704	0.000
H11	0.934	2.371	0.887
H12	0.934	2.371	-0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3998	1.3991	2.2544	2.2582	2.4648	2.1049	3.2960	3.3007	3.3762	2.7696	2.7696
C2	1.3998		2.2448	1.3644	2.2626	1.4863	3.2377	2.1804	3.3032	2.1209	2.1399	2.1399
C3	1.3991	2.2448		2.2520	1.3604	3.6391	1.0751	3.2932	2.1812	4.3643	4.0227	4.0227
C4	2.2544	1.3644	2.2520		1.4430	2.6190	3.3200	1.0776	2.2577	2.7925	3.3141	3.3141
C5	2.2582	2.2626	1.3604	1.4430		3.7377	2.2463	2.2574	1.0776	4.1434	4.2964	4.2964
C6	2.4648	1.4863	3.6391	2.6190	3.7377		4.5378	3.0281	4.7547	1.0936	1.0972	1.0972
H7	2.1049	3.2377	1.0751	3.3200	2.2463	4.5378		4.3448	2.7532	5.3521	4.8111	4.8111
H8	3.2960	2.1804	3.2932	1.0776	2.2574	3.0281	4.3448		2.7272	2.7894	3.7719	3.7719
H9	3.3007	3.3032	2.1812	2.2577	1.0776	4.7547	2.7532	2.7272		5.0488	5.3251	5.3251
H10	3.3762	2.1209	4.3643	2.7925	4.1434	1.0936	5.3521	2.7894	5.0488		1.7803	1.7803
H11	2.7696	2.1399	4.0227	3.3141	4.2964	1.0972	4.8111	3.7719	5.3251	1.7803		1.7732
H12	2.7696	2.1399	4.0227	3.3141	4.2964	1.0972	4.8111	3.7719	5.3251	1.7803	1.7732

picture of 2-methylfuran state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.288	O1	C2	C6	117.273
O1	C3	C5	109.832	O1	C3	H7	115.972
C2	O1	C3	106.651	C2	C4	C5	107.370
C2	C4	H8	126.076	C2	C6	H10	109.649
C2	C6	H11	110.950	C2	C6	H12	110.950
C3	C5	C6	75.315	C3	C5	H9	126.547
C4	C2	C6	133.438	C4	C5	H9	126.596
C5	C3	H7	134.196	C5	C4	H8	126.554
H10	C6	H11	108.702	H10	C6	H12	108.702
H11	C6	H12	107.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	0.303
3	C	0.049
4	C	-0.268
5	C	-0.286
6	C	-0.690
7	H	0.241
8	H	0.212
9	H	0.217
10	H	0.233
11	H	0.244
12	H	0.244

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

	x	y	z	Total
	-0.635	0.361	0.000	0.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.064	-0.474	0.000
y	-0.474	-28.786	0.000
z	0.000	0.000	-38.243

Traceless
	x	y	z
x	-0.550	-0.474	0.000
y	-0.474	7.368	0.000
z	0.000	0.000	-6.818

Polar
3z²-r²	-13.635
x²-y²	-5.279
xy	-0.474
xz	0.000
yz	0.000

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

	x	y	z
x	7.610	0.305	0.000
y	0.305	9.319	0.000
z	0.000	0.000	3.250

<r²> (average value of r²) Å²

<r²>	142.634
(<r²>)^1/2	11.943

	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 C5H6O (2-methylfuran)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₅H₆O (2-methylfuran)