CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-269.338564
Energy at 298.15K	-269.345229
HF Energy	-269.338564
Nuclear repulsion energy	223.303905

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3157	0.54
2	A'	3260	3135	0.82
3	A'	3249	3124	4.32
4	A'	3136	3016	8.97
5	A'	3035	2918	28.04
6	A'	1648	1585	15.52
7	A'	1553	1493	19.41
8	A'	1485	1428	8.77
9	A'	1421	1366	4.77
10	A'	1407	1353	0.29
11	A'	1258	1210	13.03
12	A'	1252	1203	4.77
13	A'	1182	1136	17.76
14	A'	1122	1079	4.71
15	A'	1038	998	23.28
16	A'	991	953	1.90
17	A'	944	907	16.33
18	A'	903	868	3.38
19	A'	663	638	0.71
20	A'	338	325	2.13
21	A"	3087	2969	12.97
22	A"	1466	1410	7.30
23	A"	1060	1019	1.77
24	A"	881	847	0.08
25	A"	814	782	19.22
26	A"	743	715	57.75
27	A"	646	621	1.26
28	A"	620	596	6.71
29	A"	244	234	5.52
30	A"	124	119	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21424.5 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 20601.8 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/cc-pVTZ

A	B	C
0.29666	0.11907	0.08633

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.033	-0.242	0.000
C2	0.000	0.644	0.000
C3	0.497	-1.490	0.000
C4	-1.178	-0.030	0.000
C5	-0.854	-1.422	0.000
C6	0.353	2.082	0.000
H7	1.199	-2.305	0.000
H8	-2.161	0.411	0.000
H9	-1.537	-2.255	0.000
H10	-0.553	2.685	0.000
H11	0.942	2.347	0.881
H12	0.942	2.347	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3613	1.3580	2.2213	2.2254	2.4212	2.0698	3.2605	3.2646	3.3293	2.7368	2.7368
C2	1.3613		2.1911	1.3576	2.2357	1.4800	3.1840	2.1739	3.2817	2.1143	2.1364	2.1364
C3	1.3580	2.1911		2.2215	1.3524	3.5742	1.0763	3.2678	2.1730	4.3047	3.9620	3.9620
C4	2.2213	1.3576	2.2215		1.4289	2.6086	3.2904	1.0777	2.2537	2.7861	3.3053	3.3053
C5	2.2254	2.2357	1.3524	1.4289		3.7056	2.2349	2.2515	1.0775	4.1177	4.2672	4.2672
C6	2.4212	1.4800	3.5742	2.6086	3.7056		4.4677	3.0187	4.7308	1.0889	1.0929	1.0929
H7	2.0698	3.1840	1.0763	3.2904	2.2349	4.4677		4.3210	2.7365	5.2889	4.7423	4.7423
H8	3.2605	2.1739	3.2678	1.0777	2.2515	3.0187	4.3210		2.7384	2.7848	3.7625	3.7625
H9	3.2646	3.2817	2.1730	2.2537	1.0775	4.7308	2.7365	2.7384		5.0370	5.3014	5.3014
H10	3.3293	2.1143	4.3047	2.7861	4.1177	1.0889	5.2889	2.7848	5.0370		1.7685	1.7685
H11	2.7368	2.1364	3.9620	3.3053	4.2672	1.0929	4.7423	3.7625	5.3014	1.7685		1.7630
H12	2.7368	2.1364	3.9620	3.3053	4.2672	1.0929	4.7423	3.7625	5.3014	1.7685	1.7630

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	109.572	O1	C2	C6	116.830
O1	C3	C5	110.387	O1	C3	H7	116.007
C2	O1	C3	107.371	C2	C4	C5	106.679
C2	C4	H8	126.026	C2	C6	H10	109.840
C2	C6	H11	111.384	C2	C6	H12	111.384
C3	C5	C6	73.865	C3	C5	H9	126.468
C4	C2	C6	133.598	C4	C5	H9	127.541
C5	C3	H7	133.605	C5	C4	H8	127.295
H10	C6	H11	108.299	H10	C6	H12	108.299
H11	C6	H12	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.154
2	C	0.159
3	C	-0.027
4	C	-0.207
5	C	-0.162
6	C	-0.255
7	H	0.121
8	H	0.113
9	H	0.114
10	H	0.097
11	H	0.101
12	H	0.101

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

	x	y	z	Total
	-0.405	0.406	0.000	0.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.059	-0.456	0.000
y	-0.456	-30.173	0.000
z	0.000	0.000	-37.730

Traceless
	x	y	z
x	-0.107	-0.456	0.000
y	-0.456	5.721	0.000
z	0.000	0.000	-5.614

Polar
3z²-r²	-11.229
x²-y²	-3.886
xy	-0.456
xz	0.000
yz	0.000

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

	x	y	z
x	8.925	0.362	0.000
y	0.362	10.894	0.000
z	0.000	0.000	5.473

<r²> (average value of r²) Å²

<r²>	140.010
(<r²>)^1/2	11.833

	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/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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