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 B97D3/6-31+G**

	hartrees
Energy at 0K	-343.154365
Energy at 298.15K	-343.159086
HF Energy	-343.154365
Nuclear repulsion energy	269.526412

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 B97D3/6-31+G**

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'	3244	3188	0.47	173.79	0.15	0.25
2	A'	3223	3167	0.85	75.06	0.33	0.50
3	A'	3212	3156	2.03	91.17	0.72	0.84
4	A'	2842	2793	125.52	166.17	0.36	0.53
5	A'	1706	1677	377.10	158.22	0.34	0.51
6	A'	1560	1533	9.84	2.09	0.65	0.79
7	A'	1474	1449	43.52	97.22	0.27	0.42
8	A'	1402	1378	34.85	36.56	0.44	0.61
9	A'	1366	1342	0.84	24.39	0.10	0.18
10	A'	1271	1249	39.60	8.36	0.65	0.78
11	A'	1217	1196	1.18	9.53	0.20	0.34
12	A'	1159	1139	4.75	3.81	0.10	0.18
13	A'	1087	1068	11.47	14.97	0.15	0.26
14	A'	1028	1010	41.42	2.73	0.49	0.66
15	A'	918	902	17.09	9.92	0.10	0.17
16	A'	884	869	11.16	7.07	0.73	0.85
17	A'	750	738	60.80	2.14	0.46	0.63
18	A'	493	484	0.80	10.25	0.27	0.43
19	A'	201	198	5.17	1.13	0.68	0.81
20	A"	968	951	0.25	1.99	0.75	0.86
21	A"	859	845	0.80	0.41	0.75	0.86
22	A"	804	790	7.99	1.16	0.75	0.86
23	A"	745	732	69.65	1.81	0.75	0.86
24	A"	632	622	0.48	1.40	0.75	0.86
25	A"	586	576	7.48	0.10	0.75	0.86
26	A"	288	283	13.16	0.74	0.75	0.86
27	A"	133	131	1.00	1.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17026.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16733.2 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 B97D3/6-31+G**

A	B	C
0.26858	0.06881	0.05478

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.527	-0.903
C2	-0.525	-1.767
C3	-1.723	-1.086
C4	0.000	0.373
C5	-1.384	0.299
C6	0.891	1.523
O7	2.118	1.485
H8	-0.267	-2.819
H9	-2.714	-1.526
H10	-2.063	1.145
H11	0.335	2.492

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3608	2.2573	1.3802	2.2579	2.4536	2.8695	2.0736	3.2998	3.3020	3.4007
C2	1.3608		1.3782	2.2029	2.2376	3.5818	4.1901	1.0831	2.2021	3.2935	4.3450
C3	2.2573	1.3782		2.2576	1.4259	3.6934	4.6219	2.2633	1.0840	2.2571	4.1280
C4	1.3802	2.2029	2.2576		1.3864	1.4552	2.3922	3.2026	3.3120	2.2030	2.1459
C5	2.2579	2.2376	1.4259	1.3864		2.5837	3.6976	3.3121	2.2580	1.0847	2.7869
C6	2.4536	3.5818	3.6934	1.4552	2.5837		1.2276	4.4938	4.7215	2.9781	1.1170
O7	2.8695	4.1901	4.6219	2.3922	3.6976	1.2276		4.9203	5.6930	4.1947	2.0476
H8	2.0736	1.0831	2.2633	3.2026	3.3121	4.4938	4.9203		2.7672	4.3521	5.3451
H9	3.2998	2.2021	1.0840	3.3120	2.2580	4.7215	5.6930	2.7672		2.7496	5.0441
H10	3.3020	3.2935	2.2571	2.2030	1.0847	2.9781	4.1947	4.3521	2.7496		2.7506
H11	3.4007	4.3450	4.1280	2.1459	2.7869	1.1170	2.0476	5.3451	5.0441	2.7506

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.998	O1	C2	H8	115.627
O1	C4	C5	109.396	O1	C4	C6	119.817
C2	O1	C4	106.963	C2	C3	C5	105.865
C2	C3	H9	126.441	C3	C2	H8	133.375
C3	C5	C4	106.779	C3	C5	H10	127.532
C4	C5	H10	125.689	C4	C6	O7	125.952
C4	C6	H11	112.417	C5	C3	H9	127.694
C5	C4	C6	130.787	O7	C6	H11	121.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.205
2	C	0.084
3	C	-0.206
4	C	0.160
5	C	0.164
6	C	-0.219
7	O	-0.373
8	H	0.162
9	H	0.157
10	H	0.159
11	H	0.115

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

	x	y	z	Total
	-4.353	-1.433	0.000	4.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.759	-3.288	0.000
y	-3.288	-34.411	0.000
z	0.000	0.000	-41.538

Traceless
	x	y	z
x	-6.784	-3.288	0.000
y	-3.288	8.737	0.000
z	0.000	0.000	-1.953

Polar
3z²-r²	-3.906
x²-y²	-10.347
xy	-3.288
xz	0.000
yz	0.000

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

	x	y	z
x	12.401	2.370	0.000
y	2.370	12.268	0.000
z	0.000	0.000	5.495

<r²> (average value of r²) Å²

<r²>	193.827
(<r²>)^1/2	13.922

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-343.155669
Energy at 298.15K	-343.160362
HF Energy	-343.155669
Nuclear repulsion energy	268.754224

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 B97D3/6-31+G**

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'	3244	3189	0.61	187.46	0.14	0.25
2	A'	3233	3178	0.08	38.30	0.37	0.54
3	A'	3216	3160	1.81	102.91	0.68	0.81
4	A'	2872	2822	109.14	168.84	0.36	0.53
5	A'	1696	1667	302.37	124.13	0.36	0.53
6	A'	1569	1542	73.53	14.45	0.39	0.56
7	A'	1466	1441	106.43	173.56	0.27	0.42
8	A'	1412	1388	1.59	4.50	0.30	0.47
9	A'	1372	1349	12.63	34.37	0.41	0.58
10	A'	1248	1226	23.64	5.36	0.48	0.65
11	A'	1180	1160	5.02	0.73	0.74	0.85
12	A'	1155	1135	9.76	8.82	0.11	0.19
13	A'	1092	1073	25.75	17.73	0.14	0.25
14	A'	1021	1003	36.36	1.30	0.48	0.65
15	A'	931	915	6.35	11.50	0.11	0.20
16	A'	884	869	6.90	6.15	0.72	0.84
17	A'	743	730	68.73	4.09	0.47	0.64
18	A'	487	479	1.00	8.21	0.29	0.45
19	A'	204	201	6.60	0.42	0.39	0.56
20	A"	975	958	0.17	3.44	0.75	0.86
21	A"	869	854	1.13	0.55	0.75	0.86
22	A"	809	795	10.87	0.45	0.75	0.86
23	A"	741	728	63.32	2.29	0.75	0.86
24	A"	620	609	0.75	0.44	0.75	0.86
25	A"	587	577	10.03	0.18	0.75	0.86
26	A"	245	241	14.17	2.09	0.75	0.86
27	A"	154	152	1.92	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17012.2 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16719.6 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 B97D3/6-31+G**

A	B	C
0.26976	0.06726	0.05384

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.254	-0.300
C2	1.054	-1.647
C3	-0.294	-1.940
C4	0.000	0.295
C5	-0.974	-0.688
C6	-0.039	1.750
O7	-1.081	2.404
H8	1.949	-2.256
H9	-0.734	-2.931
H10	-2.042	-0.506
H11	0.962	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3610	2.2545	1.3883	2.2616	2.4241	3.5728	2.0755	3.2968	3.3027	2.5571
C2	1.3610		1.3790	2.2093	2.2431	3.5681	4.5785	1.0830	2.2009	3.2997	3.8876
C3	2.2545	1.3790		2.2542	1.4249	3.6986	4.4143	2.2649	1.0842	2.2616	4.3643
C4	1.3883	2.2093	2.2542		1.3839	1.4553	2.3695	3.2106	3.3083	2.1937	2.1697
C5	2.2616	2.2431	1.4249	1.3839		2.6110	3.0933	3.3172	2.2557	1.0836	3.5101
C6	2.4241	3.5681	3.6986	1.4553	2.6110		1.2301	4.4722	4.7319	3.0167	1.1146
O7	3.5728	4.5785	4.4143	2.3695	3.0933	1.2301		5.5583	5.3457	3.0639	2.0497
H8	2.0755	1.0830	2.2649	3.2106	3.3172	4.4722	5.5583		2.7661	4.3583	4.6031
H9	3.2968	2.2009	1.0842	3.3083	2.2557	4.7319	5.3457	2.7661		2.7557	5.4416
H10	3.3027	3.2997	2.2616	2.1937	1.0836	3.0167	3.0639	4.3583	2.7557		4.0698
H11	2.5571	3.8876	4.3643	2.1697	3.5101	1.1146	2.0497	4.6031	5.4416	4.0698

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.737	O1	C2	H8	115.790
O1	C4	C5	109.331	O1	C4	C6	116.945
C2	O1	C4	106.947	C2	C3	C5	106.247
C2	C3	H9	126.217	C3	C2	H8	133.473
C3	C5	C4	106.738	C3	C5	H10	128.208
C4	C5	H10	125.054	C4	C6	O7	123.638
C4	C6	H11	114.542	C5	C3	H9	127.537
C5	C4	C6	133.724	O7	C6	H11	121.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.211
2	C	0.061
3	C	-0.178
4	C	-0.071
5	C	0.238
6	C	-0.057
7	O	-0.398
8	H	0.160
9	H	0.157
10	H	0.173
11	H	0.125

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

	x	y	z	Total
	1.476	-3.677	0.000	3.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.063	4.272	0.000
y	4.272	-41.010	0.000
z	0.000	0.000	-41.475

Traceless
	x	y	z
x	2.179	4.272	0.000
y	4.272	-0.741	0.000
z	0.000	0.000	-1.438

Polar
3z²-r²	-2.876
x²-y²	1.947
xy	4.272
xz	0.000
yz	0.000

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

	x	y	z
x	10.074	-1.354	0.000
y	-1.354	14.496	0.000
z	0.000	0.000	5.437

<r²> (average value of r²) Å²

<r²>	196.029
(<r²>)^1/2	14.001

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)