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 HSEh1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.040832
Energy at 298.15K	-343.045736
HF Energy	-343.040832
Nuclear repulsion energy	271.754226

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 HSEh1PBE/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'	3303	3303	0.04	164.52	0.11	0.20
2	A'	3283	3283	0.34	51.15	0.35	0.52
3	A'	3272	3272	0.99	83.48	0.70	0.82
4	A'	2934	2934	91.96	147.24	0.30	0.47
5	A'	1788	1788	399.33	179.33	0.32	0.48
6	A'	1623	1623	12.30	8.26	0.46	0.63
7	A'	1526	1526	48.40	133.07	0.23	0.37
8	A'	1444	1444	38.52	36.76	0.47	0.64
9	A'	1385	1385	0.12	21.49	0.11	0.20
10	A'	1324	1324	42.14	8.92	0.43	0.60
11	A'	1246	1246	1.42	11.77	0.30	0.46
12	A'	1203	1203	6.91	3.89	0.07	0.14
13	A'	1115	1115	11.46	14.99	0.17	0.29
14	A'	1038	1038	45.29	4.49	0.41	0.58
15	A'	956	956	17.07	8.19	0.08	0.15
16	A'	899	899	11.53	5.89	0.74	0.85
17	A'	770	770	62.23	1.34	0.62	0.76
18	A'	503	503	1.07	8.78	0.21	0.34
19	A'	201	201	6.10	0.89	0.66	0.80
20	A"	1008	1008	0.14	1.20	0.75	0.86
21	A"	901	901	1.61	0.68	0.75	0.86
22	A"	848	848	2.65	1.01	0.75	0.86
23	A"	776	776	69.37	1.26	0.75	0.86
24	A"	662	662	0.29	0.84	0.75	0.86
25	A"	610	610	8.28	0.17	0.75	0.86
26	A"	300	300	13.70	0.37	0.75	0.86
27	A"	137	137	1.37	1.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17527.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17527.3 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 HSEh1PBE/daug-cc-pVDZ

A	B	C
0.27298	0.06998	0.05570

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.519	-0.893
C2	-0.518	-1.749
C3	-1.711	-1.079
C4	0.000	0.364
C5	-1.373	0.301
C6	0.888	1.513
O7	2.100	1.467
H8	-0.265	-2.802
H9	-2.700	-1.524
H10	-2.047	1.151
H11	0.340	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3448	2.2382	1.3601	2.2377	2.4340	2.8406	2.0643	3.2803	3.2813	3.3806
C2	1.3448		1.3680	2.1752	2.2208	3.5518	4.1468	1.0837	2.1931	3.2782	4.3175
C3	2.2382	1.3680		2.2383	1.4210	3.6708	4.5836	2.2495	1.0840	2.2553	4.1101
C4	1.3601	2.1752	2.2383		1.3745	1.4523	2.3723	3.1774	3.2942	2.1935	2.1459
C5	2.2377	2.2208	1.4210	1.3745		2.5656	3.6639	3.2953	2.2561	1.0850	2.7737
C6	2.4340	3.5518	3.6708	1.4523	2.5656		1.2129	4.4668	4.7005	2.9580	1.1142
O7	2.8406	4.1468	4.5836	2.3723	3.6639	1.2129		4.8809	5.6555	4.1599	2.0326
H8	2.0643	1.0837	2.2495	3.1774	3.2953	4.4668	4.8809		2.7498	4.3365	5.3197
H9	3.2803	2.1931	1.0840	3.2942	2.2561	4.7005	5.6555	2.7498		2.7531	5.0290
H10	3.2813	3.2782	2.2553	2.1935	1.0850	2.9580	4.1599	4.3365	2.7531		2.7336
H11	3.3806	4.3175	4.1101	2.1459	2.7737	1.1142	2.0326	5.3197	5.0290	2.7336

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.188	O1	C2	H8	116.016
O1	C4	C5	109.829	O1	C4	C6	119.841
C2	O1	C4	107.060	C2	C3	C5	105.541
C2	C3	H9	126.478	C3	C2	H8	132.796
C3	C5	C4	106.382	C3	C5	H10	127.806
C4	C5	H10	125.812	C4	C6	O7	125.536
C4	C6	H11	112.802	C5	C3	H9	127.981
C5	C4	C6	130.330	O7	C6	H11	121.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.606
2	C	0.643
3	C	1.194
4	C	2.213
5	C	0.307
6	C	0.492
7	O	-0.698
8	H	-0.909
9	H	-0.953
10	H	-1.033
11	H	-0.650

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

	x	y	z	Total
	-4.160	-1.281	0.000	4.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.384	-3.264	0.000
y	-3.264	-34.137	0.000
z	0.000	0.000	-41.436

Traceless
	x	y	z
x	-6.598	-3.264	0.000
y	-3.264	8.773	0.000
z	0.000	0.000	-2.175

Polar
3z²-r²	-4.350
x²-y²	-10.247
xy	-3.264
xz	0.000
yz	0.000

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

	x	y	z
x	12.134	2.210	0.000
y	2.210	12.257	0.000
z	0.000	0.000	6.032

<r²> (average value of r²) Å²

<r²>	190.977
(<r²>)^1/2	13.819

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.041494
Energy at 298.15K	-343.046362
HF Energy	-343.041494
Nuclear repulsion energy	270.952888

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 HSEh1PBE/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'	3304	3304	0.05	172.64	0.11	0.20
2	A'	3292	3292	1.40	31.98	0.34	0.51
3	A'	3275	3275	0.63	86.06	0.72	0.84
4	A'	2953	2953	84.93	156.99	0.31	0.47
5	A'	1780	1780	325.99	140.05	0.34	0.51
6	A'	1633	1633	72.19	26.28	0.36	0.53
7	A'	1518	1518	113.75	219.64	0.24	0.39
8	A'	1449	1449	1.16	9.45	0.74	0.85
9	A'	1398	1398	13.24	25.56	0.36	0.52
10	A'	1272	1272	25.14	5.70	0.24	0.39
11	A'	1245	1245	0.21	4.87	0.58	0.74
12	A'	1190	1190	13.30	5.94	0.11	0.20
13	A'	1123	1123	26.94	18.72	0.15	0.26
14	A'	1033	1033	42.47	3.08	0.35	0.52
15	A'	969	969	6.62	9.31	0.12	0.22
16	A'	898	898	7.24	4.79	0.73	0.84
17	A'	757	757	72.25	3.05	0.51	0.67
18	A'	500	500	1.10	6.44	0.24	0.38
19	A'	204	204	7.02	0.35	0.24	0.38
20	A"	1015	1015	0.12	1.99	0.75	0.86
21	A"	907	907	1.71	0.87	0.75	0.86
22	A"	850	850	4.83	0.49	0.75	0.86
23	A"	775	775	64.45	1.69	0.75	0.86
24	A"	649	649	0.61	0.37	0.75	0.86
25	A"	611	611	10.66	0.23	0.75	0.86
26	A"	251	251	13.93	1.61	0.75	0.86
27	A"	158	158	2.78	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17503.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17503.2 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 HSEh1PBE/daug-cc-pVDZ

A	B	C
0.27420	0.06836	0.05472

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.285
C2	1.061	-1.618
C3	-0.271	-1.931
C4	0.000	0.287
C5	-0.963	-0.691
C6	-0.056	1.739
O7	-1.092	2.373
H8	1.961	-2.222
H9	-0.696	-2.929
H10	-2.033	-0.516
H11	0.938	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3443	2.2352	1.3673	2.2414	2.4046	3.5375	2.0657	3.2771	3.2823	2.5440
C2	1.3443		1.3689	2.1806	2.2262	3.5378	4.5348	1.0835	2.1922	3.2844	3.8600
C3	2.2352	1.3689		2.2346	1.4198	3.6763	4.3817	2.2509	1.0842	2.2595	4.3430
C4	1.3673	2.1806	2.2346		1.3724	1.4530	2.3546	3.1844	3.2901	2.1854	2.1667
C5	2.2414	2.2262	1.4198	1.3724		2.5938	3.0669	3.3002	2.2535	1.0841	3.4936
C6	2.4046	3.5378	3.6763	1.4530	2.5938		1.2148	4.4448	4.7114	2.9987	1.1129
O7	3.5375	4.5348	4.3817	2.3546	3.0669	1.2148		5.5167	5.3166	3.0383	2.0341
H8	2.0657	1.0835	2.2509	3.1844	3.3002	4.4448	5.5167		2.7489	4.3427	4.5780
H9	3.2771	2.1922	1.0842	3.2901	2.2535	4.7114	5.3166	2.7489		2.7585	5.4210
H10	3.2823	3.2844	2.2595	2.1854	1.0841	2.9987	3.0383	4.3427	2.7585		4.0521
H11	2.5440	3.8600	4.3430	2.1667	3.4936	1.1129	2.0341	4.5780	5.4210	4.0521

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.933	O1	C2	H8	116.190
O1	C4	C5	109.790	O1	C4	C6	116.955
C2	O1	C4	107.054	C2	C3	C5	105.922
C2	C3	H9	126.277	C3	C2	H8	132.877
C3	C5	C4	106.301	C3	C5	H10	128.454
C4	C5	H10	125.245	C4	C6	O7	123.665
C4	C6	H11	114.572	C5	C3	H9	127.801
C5	C4	C6	133.255	O7	C6	H11	121.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.237
2	C	0.969
3	C	1.426
4	C	1.133
5	C	0.051
6	C	0.894
7	O	-0.662
8	H	-0.920
9	H	-0.888
10	H	-0.931
11	H	-0.835

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

	x	y	z	Total
	1.548	-3.393	0.000	3.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.779	4.266	0.000
y	4.266	-40.620	0.000
z	0.000	0.000	-41.394

Traceless
	x	y	z
x	2.228	4.266	0.000
y	4.266	-0.533	0.000
z	0.000	0.000	-1.694

Polar
3z²-r²	-3.389
x²-y²	1.841
xy	4.266
xz	0.000
yz	0.000

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

	x	y	z
x	10.085	-1.254	0.000
y	-1.254	14.223	0.000
z	0.000	0.000	5.984

<r²> (average value of r²) Å²

<r²>	193.227
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/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: HSEh1PBE/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)