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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.275962
Energy at 298.15K	-343.280867
HF Energy	-343.275962
Nuclear repulsion energy	271.736033

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 wB97X-D/aug-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'	3305	3164	0.02	152.09	0.11	0.20
2	A'	3284	3144	0.22	50.87	0.39	0.56
3	A'	3273	3133	1.11	75.64	0.66	0.79
4	A'	2939	2814	86.41	135.05	0.29	0.45
5	A'	1808	1730	400.98	186.27	0.32	0.49
6	A'	1634	1564	13.50	15.07	0.42	0.59
7	A'	1533	1468	47.72	145.29	0.23	0.37
8	A'	1447	1385	40.81	46.39	0.43	0.60
9	A'	1394	1335	0.46	20.32	0.10	0.19
10	A'	1324	1268	46.66	9.53	0.44	0.61
11	A'	1251	1197	3.25	13.37	0.35	0.51
12	A'	1207	1156	9.05	5.17	0.11	0.20
13	A'	1118	1071	11.45	14.44	0.26	0.42
14	A'	1037	993	45.13	6.65	0.41	0.58
15	A'	961	920	17.30	6.12	0.06	0.11
16	A'	904	865	11.61	6.70	0.73	0.84
17	A'	771	738	67.30	1.38	0.73	0.84
18	A'	504	482	1.09	7.43	0.20	0.33
19	A'	205	196	6.37	0.94	0.66	0.79
20	A"	1015	971	0.11	1.29	0.75	0.86
21	A"	902	864	2.60	0.93	0.75	0.86
22	A"	855	819	2.78	1.19	0.75	0.86
23	A"	780	747	71.19	1.28	0.75	0.86
24	A"	661	633	0.27	0.93	0.75	0.86
25	A"	613	587	9.08	0.20	0.75	0.86
26	A"	295	283	14.75	0.37	0.75	0.86
27	A"	134	129	1.73	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17576.9 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 16826.3 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.27319	0.06992	0.05567

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.896
C2	-0.531	-1.745
C3	-1.718	-1.071
C4	0.000	0.362
C5	-1.370	0.312
C6	0.901	1.510
O7	2.110	1.452
H8	-0.285	-2.801
H9	-2.709	-1.509
H10	-2.038	1.167
H11	0.363	2.486

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3450	2.2369	1.3585	2.2361	2.4375	2.8399	2.0650	3.2795	3.2800	3.3850
C2	1.3450		1.3656	2.1734	2.2216	3.5565	4.1467	1.0839	2.1916	3.2792	4.3245
C3	2.2369	1.3656		2.2371	1.4253	3.6768	4.5843	2.2469	1.0842	2.2603	4.1205
C4	1.3585	2.1734	2.2371		1.3709	1.4592	2.3747	3.1761	3.2930	2.1911	2.1543
C5	2.2361	2.2216	1.4253	1.3709		2.5676	3.6619	3.2964	2.2604	1.0853	2.7803
C6	2.4375	3.5565	3.6768	1.4592	2.5676		1.2107	4.4714	4.7065	2.9586	1.1138
O7	2.8399	4.1467	4.5843	2.3747	3.6619	1.2107		4.8807	5.6564	4.1577	2.0300
H8	2.0650	1.0839	2.2469	3.1761	3.2964	4.4714	4.8807		2.7475	4.3380	5.3263
H9	3.2795	2.1916	1.0842	3.2930	2.2604	4.7065	5.6564	2.7475		2.7591	5.0398
H10	3.2800	3.2792	2.2603	2.1911	1.0853	2.9586	4.1577	4.3380	2.7591		2.7393
H11	3.3850	4.3245	4.1205	2.1543	2.7803	1.1138	2.0300	5.3263	5.0398	2.7393

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.226	O1	C2	H8	116.047
O1	C4	C5	110.027	O1	C4	C6	119.740
C2	O1	C4	107.016	C2	C3	C5	105.477
C2	C3	H9	126.531	C3	C2	H8	132.727
C3	C5	C4	106.254	C3	C5	H10	127.877
C4	C5	H10	125.869	C4	C6	O7	125.342
C4	C6	H11	113.020	C5	C3	H9	127.992
C5	C4	C6	130.233	O7	C6	H11	121.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.530
2	C	0.142
3	C	0.775
4	C	0.309
5	C	0.751
6	C	0.657
7	O	-0.528
8	H	-0.417
9	H	-0.418
10	H	-0.519
11	H	-0.223

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

	x	y	z	Total
	-4.145	-1.101	0.000	4.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.470	-3.172	0.000
y	-3.172	-33.756	0.000
z	0.000	0.000	-41.392

Traceless
	x	y	z
x	-6.896	-3.172	0.000
y	-3.172	9.175	0.000
z	0.000	0.000	-2.279

Polar
3z²-r²	-4.558
x²-y²	-10.714
xy	-3.172
xz	0.000
yz	0.000

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

	x	y	z
x	12.009	2.061	0.000
y	2.061	11.838	0.000
z	0.000	0.000	6.018

<r²> (average value of r²) Å²

<r²>	191.012
(<r²>)^1/2	13.821

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.276828
Energy at 298.15K	-343.281694
HF Energy	-343.276828
Nuclear repulsion energy	270.932026

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 wB97X-D/aug-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'	3305	3164	0.15	165.68	0.11	0.19
2	A'	3294	3153	0.76	24.90	0.43	0.60
3	A'	3277	3137	0.80	79.39	0.72	0.84
4	A'	2959	2833	80.18	145.08	0.29	0.45
5	A'	1799	1722	321.36	137.46	0.34	0.51
6	A'	1643	1573	73.71	39.15	0.36	0.53
7	A'	1526	1461	112.10	242.92	0.24	0.39
8	A'	1452	1390	3.27	11.64	0.73	0.85
9	A'	1402	1342	12.70	24.94	0.37	0.54
10	A'	1270	1215	28.75	6.34	0.24	0.39
11	A'	1254	1201	0.54	6.52	0.50	0.67
12	A'	1192	1141	15.26	7.74	0.14	0.25
13	A'	1125	1077	27.87	17.75	0.27	0.42
14	A'	1032	988	41.35	5.56	0.36	0.53
15	A'	973	931	7.81	7.17	0.11	0.20
16	A'	903	865	7.95	5.24	0.75	0.86
17	A'	759	727	79.41	2.98	0.61	0.76
18	A'	499	478	0.96	5.33	0.23	0.37
19	A'	208	199	7.11	0.38	0.26	0.42
20	A"	1022	979	0.10	1.97	0.75	0.86
21	A"	907	868	2.32	1.11	0.75	0.86
22	A"	857	821	3.58	0.72	0.75	0.86
23	A"	780	747	68.03	1.63	0.75	0.86
24	A"	648	620	0.65	0.52	0.75	0.86
25	A"	614	588	11.14	0.24	0.75	0.86
26	A"	246	236	14.53	1.57	0.75	0.86
27	A"	154	148	3.88	0.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17550.4 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 16801.0 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 wB97X-D/aug-cc-pVDZ

A	B	C
0.27455	0.06830	0.05470

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.244	-0.280
C2	1.070	-1.614
C3	-0.259	-1.933
C4	0.000	0.285
C5	-0.958	-0.692
C6	-0.066	1.743
O7	-1.107	2.365
H8	1.972	-2.214
H9	-0.678	-2.933
H10	-2.029	-0.521
H11	0.922	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3452	2.2341	1.3658	2.2401	2.4097	3.5382	2.0666	3.2765	3.2813	2.5552
C2	1.3452		1.3661	2.1791	2.2271	3.5436	4.5348	1.0838	2.1902	3.2854	3.8715
C3	2.2341	1.3661		2.2335	1.4247	3.6818	4.3812	2.2481	1.0844	2.2647	4.3518
C4	1.3658	2.1791	2.2335		1.3687	1.4597	2.3561	3.1831	3.2890	2.1831	2.1752
C5	2.2401	2.2271	1.4247	1.3687		2.5940	3.0608	3.3015	2.2583	1.0843	3.4961
C6	2.4097	3.5436	3.6818	1.4597	2.5940		1.2127	4.4508	4.7165	2.9967	1.1125
O7	3.5382	4.5348	4.3812	2.3561	3.0608	1.2127		5.5175	5.3154	3.0294	2.0320
H8	2.0666	1.0838	2.2481	3.1831	3.3015	4.4508	5.5175		2.7464	4.3442	4.5906
H9	3.2765	2.1902	1.0844	3.2890	2.2583	4.7165	5.3154	2.7464		2.7646	5.4297
H10	3.2813	3.2854	2.2647	2.1831	1.0843	2.9967	3.0294	4.3442	2.7646		4.0515
H11	2.5552	3.8715	4.3518	2.1752	3.4961	1.1125	2.0320	4.5906	5.4297	4.0515

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.978	O1	C2	H8	116.191
O1	C4	C5	110.009	O1	C4	C6	117.006
C2	O1	C4	106.989	C2	C3	C5	105.866
C2	C3	H9	126.325	C3	C2	H8	132.832
C3	C5	C4	106.158	C3	C5	H10	128.505
C4	C5	H10	125.337	C4	C6	O7	123.416
C4	C6	H11	114.815	C5	C3	H9	127.809
C5	C4	C6	132.985	O7	C6	H11	121.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	0.127
3	C	0.830
4	C	0.280
5	C	0.703
6	C	0.715
7	O	-0.522
8	H	-0.419
9	H	-0.414
10	H	-0.495
11	H	-0.307

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

	x	y	z	Total
	1.584	-3.239	0.000	3.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.800	4.419	0.000
y	4.419	-40.322	0.000
z	0.000	0.000	-41.347

Traceless
	x	y	z
x	2.034	4.419	0.000
y	4.419	-0.248	0.000
z	0.000	0.000	-1.786

Polar
3z²-r²	-3.573
x²-y²	1.521
xy	4.419
xz	0.000
yz	0.000

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

	x	y	z
x	9.975	-1.184	0.000
y	-1.184	13.727	0.000
z	0.000	0.000	5.971

<r²> (average value of r²) Å²

<r²>	193.245
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)