CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-269.302784
Energy at 298.15K	-269.309355
HF Energy	-269.302784
Nuclear repulsion energy	219.306054

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3205	0.82
2	A'	3296	3168	0.95
3	A'	3281	3154	6.43
4	A'	3155	3033	18.73
5	A'	3044	2926	30.62
6	A'	1641	1577	18.69
7	A'	1536	1476	8.35
8	A'	1514	1455	22.23
9	A'	1451	1395	7.01
10	A'	1393	1339	1.87
11	A'	1261	1212	8.11
12	A'	1236	1188	15.17
13	A'	1164	1119	20.12
14	A'	1079	1037	5.53
15	A'	1051	1010	23.93
16	A'	990	952	3.05
17	A'	904	869	15.56
18	A'	897	863	9.04
19	A'	654	628	0.94
20	A'	331	318	3.40
21	A"	3117	2996	22.00
22	A"	1501	1443	13.96
23	A"	1087	1045	6.50
24	A"	915	880	0.00
25	A"	849	816	31.44
26	A"	756	726	94.87
27	A"	635	610	0.13
28	A"	607	584	7.50
29	A"	241	232	9.71
30	A"	107	103	0.23

Unscaled Zero Point Vibrational Energy (zpe) 21513.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20678.3 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 B3LYP/LANL2DZ

A	B	C
0.28652	0.11472	0.08320

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.057	-0.258	0.000
C2	0.000	0.669	0.000
C3	0.486	-1.538	0.000
C4	-1.195	-0.016	0.000
C5	-0.883	-1.433	0.000
C6	0.378	2.114	0.000
H7	1.180	-2.364	0.000
H8	-2.179	0.428	0.000
H9	-1.588	-2.252	0.000
H10	-0.524	2.736	0.000
H11	0.973	2.371	0.886
H12	0.973	2.371	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4056	1.4014	2.2644	2.2681	2.4678	2.1094	3.3080	3.3122	3.3853	2.7754	2.7754
C2	1.4056		2.2602	1.3775	2.2804	1.4940	3.2542	2.1927	3.3248	2.1320	2.1513	2.1513
C3	1.4014	2.2602		2.2679	1.3738	3.6544	1.0780	3.3128	2.1941	4.3917	4.0377	4.0377
C4	2.2644	1.3775	2.2679		1.4509	2.6482	3.3391	1.0803	2.2699	2.8325	3.3443	3.3443
C5	2.2681	2.2804	1.3738	1.4509		3.7652	2.2631	2.2684	1.0803	4.1843	4.3247	4.3247
C6	2.4678	1.4940	3.6544	2.6482	3.7652		4.5496	3.0630	4.7885	1.0948	1.0978	1.0978
H7	2.1094	3.2542	1.0780	3.3391	2.2631	4.5496		4.3680	2.7703	5.3765	4.8213	4.8213
H8	3.3080	2.1927	3.3128	1.0803	2.2684	3.0630	4.3680		2.7445	2.8397	3.8076	3.8076
H9	3.3122	3.3248	2.1941	2.2699	1.0803	4.7885	2.7703	2.7445		5.0997	5.3587	5.3587
H10	3.3853	2.1320	4.3917	2.8325	4.1843	1.0948	5.3765	2.8397	5.0997		1.7775	1.7775
H11	2.7754	2.1513	4.0377	3.3443	4.3247	1.0978	4.8213	3.8076	5.3587	1.7775		1.7717
H12	2.7754	2.1513	4.0377	3.3443	4.3247	1.0978	4.8213	3.8076	5.3587	1.7775	1.7717

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	108.900	O1	C2	C6	116.626
O1	C3	C5	109.622	O1	C3	H7	115.978
C2	O1	C3	107.261	C2	C4	C5	107.433
C2	C4	H8	125.864	C2	C6	H10	109.922
C2	C6	H11	111.289	C2	C6	H12	111.289
C3	C5	C6	74.817	C3	C5	H9	126.358
C4	C2	C6	134.474	C4	C5	H9	126.858
C5	C3	H7	134.400	C5	C4	H8	126.703
H10	C6	H11	108.320	H10	C6	H12	108.320
H11	C6	H12	107.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.277
2	C	0.360
3	C	-0.156
4	C	-0.395
5	C	-0.247
6	C	-0.712
7	H	0.253
8	H	0.252
9	H	0.246
10	H	0.219
11	H	0.228
12	H	0.228

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

	x	y	z	Total
	-0.885	0.379	0.000	0.963
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.701	-0.330	0.000
y	-0.330	-28.964	0.000
z	0.000	0.000	-38.307

Traceless
	x	y	z
x	-1.065	-0.330	0.000
y	-0.330	7.540	0.000
z	0.000	0.000	-6.475

Polar
3z²-r²	-12.950
x²-y²	-5.737
xy	-0.330
xz	0.000
yz	0.000

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

	x	y	z
x	8.181	0.302	0.000
y	0.302	9.637	0.000
z	0.000	0.000	4.211

<r²> (average value of r²) Å²

<r²>	144.225
(<r²>)^1/2	12.009

	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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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