CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	OCCO cis	¹A^'
1	2	yes	OCCO trans	¹A^'

Conformer 1 (OCCO cis)

Jump to S1C2

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-338.790780
Energy at 298.15K	-338.794934
HF Energy	-338.790780
Nuclear repulsion energy	262.870571

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3452	3452	16.79	99.24	0.12	0.22
2	A'	3430	3430	13.12	28.58	0.75	0.86
3	A'	3412	3412	12.03	64.34	0.63	0.77
4	A'	3047	3047	50.70	64.62	0.41	0.59
5	A'	1726	1726	72.99	64.83	0.28	0.44
6	A'	1633	1633	1.00	0.80	0.58	0.74
7	A'	1528	1528	28.51	51.79	0.38	0.55
8	A'	1465	1465	34.72	53.51	0.45	0.62
9	A'	1414	1414	0.87	13.38	0.18	0.31
10	A'	1293	1293	31.85	5.10	0.33	0.49
11	A'	1278	1278	15.10	10.31	0.32	0.48
12	A'	1178	1178	1.29	5.22	0.46	0.63
13	A'	1127	1127	3.96	7.11	0.37	0.54
14	A'	1072	1072	16.52	4.68	0.49	0.66
15	A'	931	931	3.87	7.42	0.12	0.21
16	A'	900	900	4.01	6.07	0.65	0.79
17	A'	737	737	38.77	2.33	0.54	0.70
18	A'	483	483	1.00	6.03	0.35	0.52
19	A'	178	178	1.36	0.99	0.64	0.78
20	A"	918	918	0.91	4.03	0.75	0.86
21	A"	885	885	0.00	1.01	0.75	0.86
22	A"	817	817	5.04	1.16	0.75	0.86
23	A"	741	741	25.25	1.07	0.75	0.86
24	A"	607	607	0.85	0.19	0.75	0.86
25	A"	590	590	0.23	1.46	0.75	0.86
26	A"	257	257	4.16	0.30	0.75	0.86
27	A"	121	121	0.41	1.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17609.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17609.4 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/STO-3G

A	B	C
0.25588	0.06539	0.05208

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.511	-0.958
C2	-0.642	-1.777
C3	-1.809	-1.019
C4	0.000	0.385
C5	-1.402	0.362
C6	0.987	1.523
O7	2.251	1.415
H8	-0.454	-2.864
H9	-2.837	-1.408
H10	-2.056	1.246
H11	0.443	2.521

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4146	2.3209	1.4366	2.3243	2.5261	2.9421	2.1368	3.3783	3.3837	3.4792
C2	1.4146		1.3912	2.2549	2.2700	3.6802	4.3077	1.1032	2.2256	3.3372	4.4324
C3	2.3209	1.3912		2.2896	1.4402	3.7789	4.7333	2.2886	1.0990	2.2785	4.1954
C4	1.4366	2.2549	2.2896		1.4018	1.5068	2.4753	3.2803	3.3556	2.2294	2.1815
C5	2.3243	2.2700	1.4402	1.4018		2.6559	3.8010	3.3625	2.2786	1.0997	2.8393
C6	2.5261	3.6802	3.7789	1.5068	2.6559		1.2682	4.6178	4.8178	3.0560	1.1364
O7	2.9421	4.3077	4.7333	2.4753	3.8010	1.2682		5.0623	5.8181	4.3103	2.1190
H8	2.1368	1.1032	2.2886	3.2803	3.3625	4.6178	5.0623		2.7924	4.4110	5.4590
H9	3.3783	2.2256	1.0990	3.3556	2.2786	4.8178	5.8181	2.7924		2.7659	5.1175
H10	3.3837	3.3372	2.2785	2.2294	1.0997	3.0560	4.3103	4.4110	2.7659		2.8057
H11	3.4792	4.4324	4.1954	2.1815	2.8393	1.1364	2.1190	5.4590	5.1175	2.8057

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.619	O1	C2	H8	115.584
O1	C4	C5	109.937	O1	C4	C6	118.220
C2	O1	C4	104.528	C2	C3	C5	106.582
C2	C3	H9	126.301	C3	C2	H8	132.797
C3	C5	C4	107.334	C3	C5	H10	127.046
C4	C5	H10	125.620	C4	C6	O7	126.041
C4	C6	H11	110.464	C5	C3	H9	127.117
C5	C4	C6	131.843	O7	C6	H11	123.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.103
2	C	0.012
3	C	-0.107
4	C	0.054
5	C	-0.100
6	C	0.068
7	O	-0.162
8	H	0.099
9	H	0.090
10	H	0.090
11	H	0.059

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

	x	y	z	Total
	-2.311	-0.652	0.000	2.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.273	-1.490	0.000
y	-1.490	-32.409	0.000
z	0.000	0.000	-36.932

Traceless
	x	y	z
x	-4.602	-1.490	0.000
y	-1.490	5.693	0.000
z	0.000	0.000	-1.091

Polar
3z²-r²	-2.182
x²-y²	-6.863
xy	-1.490
xz	0.000
yz	0.000

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

	x	y	z
x	7.588	1.832	0.000
y	1.832	7.397	0.000
z	0.000	0.000	1.126

<r²> (average value of r²) Å²

<r²>	199.861
(<r²>)^1/2	14.137

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-338.791254
Energy at 298.15K	-338.795403
HF Energy	-338.791254
Nuclear repulsion energy	262.110226

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3452	3452	16.27	94.97	0.12	0.21
2	A'	3433	3433	13.75	29.08	0.70	0.82
3	A'	3411	3411	13.44	64.44	0.62	0.77
4	A'	3052	3052	52.56	67.01	0.42	0.59
5	A'	1725	1725	41.39	41.75	0.29	0.45
6	A'	1636	1636	14.53	2.86	0.28	0.44
7	A'	1518	1518	76.79	98.97	0.31	0.48
8	A'	1473	1473	24.92	46.34	0.50	0.67
9	A'	1424	1424	12.64	12.03	0.56	0.72
10	A'	1290	1290	19.71	3.73	0.38	0.56
11	A'	1246	1246	6.98	5.31	0.19	0.32
12	A'	1171	1171	0.67	5.22	0.45	0.62
13	A'	1129	1129	9.02	7.84	0.34	0.51
14	A'	1064	1064	12.33	2.81	0.35	0.52
15	A'	949	949	3.31	7.98	0.12	0.21
16	A'	901	901	2.29	5.62	0.73	0.84
17	A'	736	736	44.11	2.95	0.65	0.79
18	A'	471	471	0.45	6.07	0.37	0.54
19	A'	184	184	1.84	0.25	0.46	0.63
20	A"	921	921	1.02	3.53	0.75	0.86
21	A"	889	889	0.01	1.13	0.75	0.86
22	A"	823	823	5.49	1.69	0.75	0.86
23	A"	739	739	24.97	1.12	0.75	0.86
24	A"	608	608	1.35	0.06	0.75	0.86
25	A"	583	583	0.29	1.12	0.75	0.86
26	A"	237	237	4.93	1.03	0.75	0.86
27	A"	137	137	0.93	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17600.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17600.2 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/STO-3G

A	B	C
0.25736	0.06368	0.05105

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.316	-0.288
C2	1.087	-1.684
C3	-0.272	-1.981
C4	0.000	0.292
C5	-0.969	-0.720
C6	-0.079	1.797
O7	-1.162	2.457
H8	1.992	-2.316
H9	-0.719	-2.985
H10	-2.057	-0.560
H11	0.951	2.279

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4143	2.3203	1.4381	2.3248	2.5089	3.6985	2.1370	3.3776	3.3834	2.5928
C2	1.4143		1.3912	2.2559	2.2710	3.6717	4.7130	1.1031	2.2254	3.3393	3.9652
C3	2.3203	1.3912		2.2891	1.4404	3.7829	4.5262	2.2885	1.0991	2.2814	4.4311
C4	1.4381	2.2559	2.2891		1.4012	1.5071	2.4572	3.2817	3.3551	2.2264	2.2020
C5	2.3248	2.2710	1.4404	1.4012		2.6700	3.1831	3.3634	2.2787	1.0998	3.5603
C6	2.5089	3.6717	3.7829	1.5071	2.6700		1.2686	4.6048	4.8248	3.0772	1.1363
O7	3.6985	4.7130	4.5262	2.4572	3.1831	1.2686		5.7210	5.4602	3.1468	2.1205
H8	2.1370	1.1031	2.2885	3.2817	3.3634	4.6048	5.7210		2.7918	4.4132	4.7107
H9	3.3776	2.2254	1.0991	3.3551	2.2787	4.8248	5.4602	2.7918		2.7700	5.5218
H10	3.3834	3.3393	2.2814	2.2264	1.0998	3.0772	3.1468	4.4132	2.7700		4.1354
H11	2.5928	3.9652	4.4311	2.2020	3.5603	1.1363	2.1205	4.7107	5.5218	4.1354

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.585	O1	C2	H8	115.627
O1	C4	C5	109.922	O1	C4	C6	116.815
C2	O1	C4	104.533	C2	C3	C5	106.636
C2	C3	H9	126.265	C3	C2	H8	132.788
C3	C5	C4	107.324	C3	C5	H10	127.310
C4	C5	H10	125.366	C4	C6	O7	124.337
C4	C6	H11	112.058	C5	C3	H9	127.099
C5	C4	C6	133.263	O7	C6	H11	123.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.110
2	C	0.010
3	C	-0.106
4	C	0.054
5	C	-0.096
6	C	0.067
7	O	-0.164
8	H	0.098
9	H	0.091
10	H	0.096
11	H	0.061

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

	x	y	z	Total
	0.972	-1.922	0.000	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.662	2.025	0.000
y	2.025	-36.510	0.000
z	0.000	0.000	-36.927

Traceless
	x	y	z
x	1.056	2.025	0.000
y	2.025	-0.215	0.000
z	0.000	0.000	-0.841

Polar
3z²-r²	-1.682
x²-y²	0.848
xy	2.025
xz	0.000
yz	0.000

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

	x	y	z
x	5.804	-1.111	0.000
y	-1.111	9.151	0.000
z	0.000	0.000	1.122

<r²> (average value of r²) Å²

<r²>	202.501
(<r²>)^1/2	14.230

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

	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 C5H4O2 (furfural)

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)