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 B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.086466
Energy at 298.15K
HF Energy	-342.725134
Nuclear repulsion energy	270.342355

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 B2PLYP=FULLultrafine/daug-cc-pVDZ

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'	3306	3306	0.09	158.53	0.12	0.21
2	A'	3285	3285	0.33	64.89	0.30	0.46
3	A'	3273	3273	1.02	78.58	0.69	0.81
4	A'	2948	2948	90.85	148.95	0.30	0.46
5	A'	1727	1727	356.76	200.31	0.31	0.47
6	A'	1594	1594	9.62	3.61	0.54	0.70
7	A'	1506	1506	42.90	129.03	0.24	0.38
8	A'	1426	1426	34.64	43.98	0.43	0.60
9	A'	1383	1383	0.12	31.16	0.11	0.20
10	A'	1304	1304	42.29	7.54	0.52	0.68
11	A'	1239	1239	1.75	11.31	0.25	0.40
12	A'	1182	1182	9.34	6.19	0.09	0.17
13	A'	1101	1101	7.13	14.34	0.23	0.37
14	A'	1038	1038	42.48	5.42	0.39	0.56
15	A'	939	939	17.56	8.77	0.08	0.14
16	A'	893	893	10.34	6.06	0.73	0.84
17	A'	761	761	62.83	1.60	0.67	0.80
18	A'	498	498	0.99	9.03	0.20	0.33
19	A'	202	202	5.84	0.94	0.65	0.79
20	A"	999	999	0.12	1.11	0.75	0.86
21	A"	891	891	1.02	0.48	0.75	0.86
22	A"	836	836	4.39	1.12	0.75	0.86
23	A"	769	769	68.51	1.45	0.75	0.86
24	A"	651	651	0.40	0.82	0.75	0.86
25	A"	605	605	7.52	0.17	0.75	0.86
26	A"	294	294	13.72	0.37	0.75	0.86
27	A"	134	134	1.42	1.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17391.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17391.8 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 B2PLYP=FULLultrafine/daug-cc-pVDZ

A	B	C
0.26999	0.06931	0.05515

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.520	-0.899
C2	-0.532	-1.757
C3	-1.725	-1.075
C4	0.000	0.369
C5	-1.380	0.310
C6	0.899	1.516
O7	2.120	1.460
H8	-0.283	-2.810
H9	-2.716	-1.514
H10	-2.051	1.162
H11	0.361	2.490

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3574	2.2516	1.3701	2.2512	2.4449	2.8502	2.0731	3.2934	3.2944	3.3924
C2	1.3574		1.3739	2.1914	2.2338	3.5725	4.1690	1.0828	2.1970	3.2901	4.3396
C3	2.2516	1.3739		2.2496	1.4275	3.6881	4.6052	2.2567	1.0836	2.2605	4.1304
C4	1.3701	2.1914	2.2496		1.3808	1.4578	2.3840	3.1920	3.3046	2.1987	2.1514
C5	2.2512	2.2338	1.4275	1.3808		2.5784	3.6833	3.3077	2.2610	1.0846	2.7896
C6	2.4449	3.5725	3.6881	1.4578	2.5784		1.2218	4.4853	4.7171	2.9712	1.1123
O7	2.8502	4.1690	4.6052	2.3840	3.6833	1.2218		4.8997	5.6768	4.1811	2.0380
H8	2.0731	1.0828	2.2567	3.1920	3.3077	4.4853	4.8997		2.7572	4.3481	5.3393
H9	3.2934	2.1970	1.0836	3.3046	2.2610	4.7171	5.6768	2.7572		2.7572	5.0495
H10	3.2944	3.2901	2.2605	2.1987	1.0846	2.9712	4.1811	4.3481	2.7572		2.7533
H11	3.3924	4.3396	4.1304	2.1514	2.7896	1.1123	2.0380	5.3393	5.0495	2.7533

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.044	O1	C2	H8	115.870
O1	C4	C5	109.841	O1	C4	C6	119.626
C2	O1	C4	106.915	C2	C3	C5	105.744
C2	C3	H9	126.358	C3	C2	H8	133.086
C3	C5	C4	106.455	C3	C5	H10	127.756
C4	C5	H10	125.789	C4	C6	O7	125.434
C4	C6	H11	112.983	C5	C3	H9	127.898
C5	C4	C6	130.532	O7	C6	H11	121.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.087294
Energy at 298.15K
HF Energy	-342.725862
Nuclear repulsion energy	269.500235

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 B2PLYP=FULLultrafine/daug-cc-pVDZ

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'	3307	3307	0.04	161.88	0.13	0.22
2	A'	3292	3292	1.33	43.15	0.23	0.37
3	A'	3277	3277	0.63	82.73	0.70	0.82
4	A'	2970	2970	81.26	155.27	0.30	0.46
5	A'	1718	1718	280.73	153.70	0.33	0.50
6	A'	1605	1605	76.92	31.04	0.35	0.51
7	A'	1499	1499	103.20	235.65	0.25	0.39
8	A'	1434	1434	1.08	5.61	0.51	0.67
9	A'	1391	1391	12.76	37.85	0.36	0.53
10	A'	1265	1265	25.93	5.29	0.29	0.44
11	A'	1221	1221	2.80	3.85	0.47	0.64
12	A'	1172	1172	10.91	12.69	0.09	0.17
13	A'	1105	1105	22.55	16.41	0.27	0.43
14	A'	1032	1032	38.99	3.81	0.35	0.51
15	A'	953	953	8.32	10.19	0.10	0.19
16	A'	893	893	6.50	4.91	0.73	0.84
17	A'	753	753	72.71	2.98	0.56	0.72
18	A'	493	493	0.91	6.65	0.23	0.37
19	A'	204	204	6.93	0.37	0.25	0.40
20	A"	1007	1007	0.09	1.85	0.75	0.86
21	A"	898	898	1.20	0.59	0.75	0.86
22	A"	838	838	8.22	0.56	0.75	0.86
23	A"	765	765	62.22	1.99	0.75	0.86
24	A"	638	638	0.71	0.38	0.75	0.86
25	A"	605	605	9.57	0.23	0.75	0.86
26	A"	247	247	14.11	1.63	0.75	0.86
27	A"	154	154	2.92	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17367.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17367.5 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 B2PLYP=FULLultrafine/daug-cc-pVDZ

A	B	C
0.27136	0.06762	0.05413

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.295
C2	1.054	-1.638
C3	-0.287	-1.938
C4	0.000	0.290
C5	-0.973	-0.687
C6	-0.041	1.748
O7	-1.080	2.395
H8	1.950	-2.247
H9	-0.721	-2.931
H10	-2.041	-0.506
H11	0.954	2.241

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3572	2.2485	1.3779	2.2550	2.4153	3.5571	2.0747	3.2902	3.2958	2.5530
C2	1.3572		1.3748	2.1975	2.2394	3.5588	4.5631	1.0827	2.1961	3.2965	3.8807
C3	2.2485	1.3748		2.2460	1.4263	3.6937	4.4046	2.2583	1.0838	2.2644	4.3593
C4	1.3779	2.1975	2.2460		1.3787	1.4586	2.3660	3.1995	3.3006	2.1909	2.1720
C5	2.2550	2.2394	1.4263	1.3787		2.6069	3.0838	3.3129	2.2582	1.0837	3.5051
C6	2.4153	3.5588	3.6937	1.4586	2.6069		1.2238	4.4635	4.7280	3.0129	1.1106
O7	3.5571	4.5631	4.4046	2.3660	3.0838	1.2238		5.5432	5.3382	3.0557	2.0394
H8	2.0747	1.0827	2.2583	3.1995	3.3129	4.4635	5.5432		2.7566	4.3544	4.5975
H9	3.2902	2.1961	1.0838	3.3006	2.2582	4.7280	5.3382	2.7566		2.7617	5.4366
H10	3.2958	3.2965	2.2644	2.1909	1.0837	3.0129	3.0557	4.3544	2.7617		4.0639
H11	2.5530	3.8807	4.3593	2.1720	3.5051	1.1106	2.0394	4.5975	5.4366	4.0639

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.772	O1	C2	H8	116.039
O1	C4	C5	109.783	O1	C4	C6	116.728
C2	O1	C4	106.917	C2	C3	C5	106.145
C2	C3	H9	126.155	C3	C2	H8	133.190
C3	C5	C4	106.384	C3	C5	H10	128.365
C4	C5	H10	125.251	C4	C6	O7	123.551
C4	C6	H11	114.753	C5	C3	H9	127.700
C5	C4	C6	133.489	O7	C6	H11	121.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)