CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-269.264021
Energy at 298.15K	-269.270521
HF Energy	-269.264021
Nuclear repulsion energy	221.859245

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3183	1.12
2	A	3198	3157	2.66
3	A	3186	3145	6.21
4	A	3068	3028	12.74
5	A	3017	2977	17.67
6	A	2969	2931	39.46
7	A	1595	1575	12.91
8	A	1502	1483	16.09
9	A	1460	1441	11.81
10	A	1445	1426	6.54
11	A	1388	1370	1.93
12	A	1374	1356	1.69
13	A	1227	1211	0.61
14	A	1204	1189	13.84
15	A	1139	1124	14.47
16	A	1080	1066	6.79
17	A	1038	1025	0.68
18	A	1017	1004	20.62
19	A	969	957	2.57
20	A	909	897	17.24
21	A	891	880	4.54
22	A	841	830	0.07
23	A	779	769	24.71
24	A	702	693	57.68
25	A	651	643	0.52
26	A	619	611	1.44
27	A	600	592	6.17
28	A	332	328	2.16
29	A	229	226	5.39
30	A	116	115	0.11

Unscaled Zero Point Vibrational Energy (zpe) 20886.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20614.8 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 B97D3/6-311+G(3df,2p)

A	B	C
0.29269	0.11758	0.08522

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.075	-1.068	0.000
C2	0.644	0.106	0.000
C3	-1.405	-0.733	0.000
C4	-0.219	1.165	0.000
C5	-1.548	0.621	-0.000
C6	2.124	-0.015	-0.000
H7	-2.097	-1.561	-0.000
H8	0.060	2.209	-0.000
H9	-2.480	1.168	0.000
H10	2.482	-0.555	-0.884
H11	2.573	0.980	0.000
H12	2.483	-0.555	0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3757	1.3714	2.2369	2.2409	2.4371	2.0812	3.2792	3.2836	2.7538	3.3474	2.7539
C2	1.3757		2.2133	1.3661	2.2514	1.4847	3.2072	2.1829	3.2994	2.1446	2.1185	2.1447
C3	1.3714	2.2133		2.2374	1.3616	3.6003	1.0789	3.2860	2.1837	3.9903	4.3311	3.9904
C4	2.2369	1.3661	2.2374		1.4355	2.6231	3.3094	1.0808	2.2609	3.3225	2.7985	3.3226
C5	2.2409	2.2514	1.3616	1.4355		3.7261	2.2497	2.2594	1.0806	4.2905	4.1367	4.2907
C6	2.4371	1.4847	3.6003	2.6231	3.7261		4.4942	3.0343	4.7531	1.0965	1.0925	1.0965
H7	2.0812	3.2072	1.0789	3.3094	2.2497	4.4942		4.3427	2.7550	4.7708	5.3164	4.7709
H8	3.2792	2.1829	3.2860	1.0808	2.2594	3.0343	4.3427		2.7449	3.7805	2.7978	3.7807
H9	3.2836	3.2994	2.1837	2.2609	1.0806	4.7531	2.7550	2.7449		5.3270	5.0568	5.3271
H10	2.7538	2.1446	3.9903	3.3225	4.2905	1.0965	4.7708	3.7805	5.3270		1.7743	1.7685
H11	3.3474	2.1185	4.3311	2.7985	4.1367	1.0925	5.3164	2.7978	5.0568	1.7743		1.7743
H12	2.7539	2.1447	3.9904	3.3226	4.2907	1.0965	4.7709	3.7807	5.3271	1.7685	1.7743

picture of 2-methylfuran state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.941	O1	C2	C6	117.056
O1	C3	C5	109.720	O1	C3	H7	116.241
C2	O1	C3	108.026	C2	C4	C5	106.987
C2	C4	H8	125.943	C2	C6	H10	109.969
C2	C6	H11	111.115	C2	C6	H12	111.582
C3	C5	C6	74.233	C3	C5	H9	126.341
C4	C2	C6	134.000	C4	C5	H9	127.332
C5	C3	H7	134.038	C5	C4	H8	127.070
H10	C6	H11	108.269	H10	C6	H12	108.054
H11	C6	H12	107.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.643
2	C	0.320
3	C	0.173
4	C	-0.138
5	C	-0.278
6	C	-0.174
7	H	0.137
8	H	0.112
9	H	0.127
10	H	0.124
11	H	0.116
12	H	0.124

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

	x	y	z	Total
	0.368	0.533	0.000	0.648
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.965	1.020	-0.000
y	1.020	-34.418	0.000
z	-0.000	0.000	-38.192

Traceless
	x	y	z
x	5.340	1.020	-0.000
y	1.020	0.161	0.000
z	-0.000	0.000	-5.500

Polar
3z²-r²	-11.001
x²-y²	3.453
xy	1.020
xz	-0.000
yz	0.000

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

	x	y	z
x	12.054	0.039	0.000
y	0.039	9.655	0.000
z	0.000	0.000	6.708

<r²> (average value of r²) Å²

<r²>	141.829
(<r²>)^1/2	11.909

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-269.264008
Energy at 298.15K	-269.270498
HF Energy	-269.264008
Nuclear repulsion energy	221.867652

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3184	1.09
2	A'	3198	3156	2.63
3	A'	3186	3145	6.28
4	A'	3068	3028	12.71
5	A'	2969	2931	39.41
6	A'	1594	1573	12.90
7	A'	1501	1482	16.02
8	A'	1460	1441	11.81
9	A'	1387	1369	1.98
10	A'	1375	1357	1.68
11	A'	1229	1213	0.55
12	A'	1205	1189	14.00
13	A'	1139	1125	14.60
14	A'	1081	1067	6.41
15	A'	1018	1005	21.13
16	A'	968	956	2.38
17	A'	909	897	17.06
18	A'	891	880	4.50
19	A'	651	643	0.53
20	A'	332	327	2.17
21	A"	3017	2978	17.59
22	A"	1445	1426	6.52
23	A"	1037	1024	0.66
24	A"	842	831	0.03
25	A"	779	769	25.36
26	A"	702	693	56.93
27	A"	619	611	1.43
28	A"	600	592	6.35
29	A"	228	225	5.36
30	A"	111	110	0.11

Unscaled Zero Point Vibrational Energy (zpe) 20883.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 20611.8 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 B97D3/6-311+G(3df,2p)

A	B	C
0.29276	0.11757	0.08522

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.041	-0.246	0.000
C2	0.000	0.652	0.000
C3	0.497	-1.504	0.000
C4	-1.185	-0.029	0.000
C5	-0.863	-1.427	0.000
C6	0.358	2.094	0.000
H7	1.202	-2.321	0.000
H8	-2.170	0.415	0.000
H9	-1.552	-2.259	0.000
H10	-0.552	2.698	0.000
H11	0.949	2.360	0.885
H12	0.949	2.360	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3751	1.3710	2.2363	2.2404	2.4373	2.0811	3.2785	3.2830	3.3471	2.7539	2.7539
C2	1.3751		2.2133	1.3665	2.2514	1.4851	3.2071	2.1830	3.2995	2.1184	2.1446	2.1446
C3	1.3710	2.2133		2.2374	1.3619	3.6008	1.0788	3.2861	2.1837	4.3309	3.9903	3.9903
C4	2.2363	1.3665	2.2374		1.4350	2.6239	3.3092	1.0808	2.2607	2.7986	3.3228	3.3228
C5	2.2404	2.2514	1.3619	1.4350		3.7265	2.2500	2.2591	1.0806	4.1363	4.2905	4.2905
C6	2.4373	1.4851	3.6008	2.6239	3.7265		4.4945	3.0348	4.7537	1.0925	1.0964	1.0964
H7	2.0811	3.2071	1.0788	3.3092	2.2500	4.4945		4.3426	2.7549	5.3162	4.7708	4.7708
H8	3.2785	2.1830	3.2861	1.0808	2.2591	3.0348	4.3426		2.7450	2.7976	3.7806	3.7806
H9	3.2830	3.2995	2.1837	2.2607	1.0806	4.7537	2.7549	2.7450		5.0567	5.3270	5.3270
H10	3.3471	2.1184	4.3309	2.7986	4.1363	1.0925	5.3162	2.7976	5.0567		1.7744	1.7744
H11	2.7539	2.1446	3.9903	3.3228	4.2905	1.0964	4.7708	3.7806	5.3270	1.7744		1.7691
H12	2.7539	2.1446	3.9903	3.3228	4.2905	1.0964	4.7708	3.7806	5.3270	1.7744	1.7691

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	109.030	O1	C2	C6	116.989
O1	C3	C5	109.825	O1	C3	H7	116.036
C2	O1	C3	107.803	C2	C4	C5	107.017
C2	C4	H8	125.761	C2	C6	H10	109.656
C2	C6	H11	111.425	C2	C6	H12	111.425
C3	C5	C6	74.252	C3	C5	H9	126.265
C4	C2	C6	133.981	C4	C5	H9	127.409
C5	C3	H7	134.139	C5	C4	H8	127.222
H10	C6	H11	108.310	H10	C6	H12	108.310
H11	C6	H12	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.642
2	C	0.320
3	C	0.173
4	C	-0.137
5	C	-0.278
6	C	-0.175
7	H	0.137
8	H	0.112
9	H	0.127
10	H	0.116
11	H	0.124
12	H	0.124

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

	x	y	z	Total
	-0.464	0.450	0.000	0.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.654	-0.420	0.000
y	-0.420	-30.732	0.000
z	0.000	0.000	-38.189

Traceless
	x	y	z
x	-0.194	-0.420	0.000
y	-0.420	5.690	0.000
z	0.000	0.000	-5.496

Polar
3z²-r²	-10.992
x²-y²	-3.922
xy	-0.420
xz	0.000
yz	0.000

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

	x	y	z
x	9.704	0.345	0.000
y	0.345	12.006	0.000
z	0.000	0.000	6.709

<r²> (average value of r²) Å²

<r²>	141.831
(<r²>)^1/2	11.909

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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