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/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.039241
Energy at 298.15K	-343.044133
HF Energy	-343.039241
Nuclear repulsion energy	271.724516

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/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'	3304	3180	0.04	165.67	0.11	0.20
2	A'	3285	3160	0.35	50.93	0.36	0.53
3	A'	3273	3150	0.94	83.00	0.70	0.82
4	A'	2936	2825	91.38	146.81	0.30	0.47
5	A'	1788	1720	397.73	178.04	0.33	0.49
6	A'	1623	1562	12.25	8.22	0.46	0.63
7	A'	1527	1469	48.54	131.07	0.23	0.37
8	A'	1444	1389	38.68	36.88	0.47	0.64
9	A'	1385	1333	0.11	20.86	0.11	0.20
10	A'	1324	1274	42.32	9.01	0.43	0.60
11	A'	1245	1198	1.40	11.61	0.29	0.45
12	A'	1203	1158	6.94	3.86	0.08	0.15
13	A'	1115	1073	11.80	14.87	0.17	0.30
14	A'	1038	998	45.63	4.42	0.41	0.58
15	A'	956	920	16.93	8.03	0.08	0.15
16	A'	899	865	11.52	6.01	0.74	0.85
17	A'	770	741	62.45	1.37	0.62	0.76
18	A'	504	485	1.11	8.71	0.21	0.35
19	A'	202	195	6.16	0.93	0.67	0.80
20	A"	1007	969	0.14	1.16	0.75	0.86
21	A"	891	858	2.22	0.74	0.75	0.86
22	A"	844	812	2.62	0.95	0.75	0.86
23	A"	775	745	68.77	1.19	0.75	0.86
24	A"	660	635	0.21	0.78	0.75	0.86
25	A"	610	587	8.74	0.16	0.75	0.86
26	A"	300	289	13.82	0.37	0.75	0.86
27	A"	136	131	1.42	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17520.6 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 16858.4 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 HSEh1PBE/aug-cc-pVDZ

A	B	C
0.27291	0.06998	0.05570

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.893
C2	-0.520	-1.748
C3	-1.713	-1.077
C4	0.000	0.364
C5	-1.373	0.303
C6	0.890	1.512
O7	2.103	1.464
H8	-0.268	-2.803
H9	-2.702	-1.522
H10	-2.047	1.154
H11	0.344	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3448	2.2385	1.3603	2.2378	2.4337	2.8399	2.0651	3.2811	3.2820	3.3813
C2	1.3448		1.3681	2.1753	2.2208	3.5517	4.1463	1.0845	2.1937	3.2789	4.3185
C3	2.2385	1.3681		2.2386	1.4210	3.6713	4.5838	2.2501	1.0847	2.2561	4.1118
C4	1.3603	2.1753	2.2386		1.3746	1.4523	2.3725	3.1785	3.2952	2.1939	2.1467
C5	2.2378	2.2208	1.4210	1.3746		2.5663	3.6645	3.2960	2.2570	1.0857	2.7756
C6	2.4337	3.5517	3.6713	1.4523	2.5663		1.2132	4.4674	4.7018	2.9590	1.1148
O7	2.8399	4.1463	4.5838	2.3725	3.6645	1.2132		4.8808	5.6566	4.1610	2.0331
H8	2.0651	1.0845	2.2501	3.1785	3.2960	4.4674	4.8808		2.7504	4.3380	5.3215
H9	3.2811	2.1937	1.0847	3.2952	2.2570	4.7018	5.6566	2.7504		2.7547	5.0317
H10	3.2820	3.2789	2.2561	2.1939	1.0857	2.9590	4.1610	4.3380	2.7547		2.7355
H11	3.3813	4.3185	4.1118	2.1467	2.7756	1.1148	2.0331	5.3215	5.0317	2.7355

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.199	O1	C2	H8	116.026
O1	C4	C5	109.818	O1	C4	C6	119.793
C2	O1	C4	107.055	C2	C3	C5	105.532
C2	C3	H9	126.465	C3	C2	H8	132.775
C3	C5	C4	106.396	C3	C5	H10	127.826
C4	C5	H10	125.777	C4	C6	O7	125.535
C4	C6	H11	112.833	C5	C3	H9	128.003
C5	C4	C6	130.388	O7	C6	H11	121.632

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.580
2	C	0.177
3	C	0.788
4	C	0.404
5	C	0.672
6	C	0.709
7	O	-0.575
8	H	-0.437
9	H	-0.424
10	H	-0.516
11	H	-0.218

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

	x	y	z	Total
	-4.182	-1.271	0.000	4.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.445	-3.246	0.000
y	-3.246	-34.091	0.000
z	0.000	0.000	-41.439

Traceless
	x	y	z
x	-6.680	-3.246	0.000
y	-3.246	8.851	0.000
z	0.000	0.000	-2.171

Polar
3z²-r²	-4.342
x²-y²	-10.354
xy	-3.246
xz	0.000
yz	0.000

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

	x	y	z
x	12.104	2.208	0.000
y	2.208	12.169	0.000
z	0.000	0.000	5.960

<r²> (average value of r²) Å²

<r²>	191.008
(<r²>)^1/2	13.821

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.039910
Energy at 298.15K	-343.044767
HF Energy	-343.039910
Nuclear repulsion energy	270.924413

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/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	3180	0.06	175.57	0.11	0.20
2	A'	3293	3168	1.43	29.51	0.38	0.55
3	A'	3277	3153	0.60	85.72	0.72	0.84
4	A'	2954	2842	84.20	156.30	0.30	0.47
5	A'	1781	1713	324.96	139.03	0.35	0.52
6	A'	1633	1571	72.26	26.41	0.36	0.53
7	A'	1518	1461	113.64	216.33	0.24	0.39
8	A'	1448	1394	1.18	9.58	0.75	0.86
9	A'	1398	1345	13.71	25.66	0.36	0.53
10	A'	1271	1223	24.71	5.59	0.21	0.35
11	A'	1244	1197	0.12	4.97	0.61	0.75
12	A'	1191	1146	13.34	5.71	0.11	0.20
13	A'	1122	1080	27.44	18.64	0.16	0.27
14	A'	1032	993	42.64	2.92	0.35	0.52
15	A'	969	932	6.48	9.08	0.12	0.22
16	A'	898	864	7.37	4.89	0.73	0.84
17	A'	757	729	72.50	3.11	0.52	0.68
18	A'	500	481	1.13	6.41	0.24	0.39
19	A'	204	197	7.12	0.34	0.26	0.41
20	A"	1015	976	0.13	1.87	0.75	0.86
21	A"	898	864	1.92	0.86	0.75	0.86
22	A"	845	813	3.96	0.49	0.75	0.86
23	A"	774	745	65.27	1.61	0.75	0.86
24	A"	647	622	0.56	0.37	0.75	0.86
25	A"	611	588	10.99	0.20	0.75	0.86
26	A"	250	241	14.05	1.64	0.75	0.86
27	A"	158	152	2.88	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17496.0 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 16834.7 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/aug-cc-pVDZ

A	B	C
0.27413	0.06835	0.05471

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.286
C2	1.061	-1.618
C3	-0.272	-1.931
C4	0.000	0.287
C5	-0.963	-0.691
C6	-0.055	1.739
O7	-1.091	2.374
H8	1.960	-2.223
H9	-0.697	-2.929
H10	-2.034	-0.514
H11	0.940	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3443	2.2355	1.3676	2.2417	2.4046	3.5378	2.0664	3.2780	3.2832	2.5435
C2	1.3443		1.3690	2.1806	2.2262	3.5376	4.5350	1.0843	2.1928	3.2851	3.8595
C3	2.2355	1.3690		2.2348	1.4198	3.6764	4.3822	2.2515	1.0849	2.2603	4.3430
C4	1.3676	2.1806	2.2348		1.3725	1.4529	2.3548	3.1852	3.2911	2.1858	2.1668
C5	2.2417	2.2262	1.4198	1.3725		2.5938	3.0673	3.3009	2.2544	1.0848	3.4939
C6	2.4046	3.5376	3.6764	1.4529	2.5938		1.2150	4.4454	4.7122	2.9988	1.1136
O7	3.5378	4.5350	4.3822	2.3548	3.0673	1.2150		5.5178	5.3179	3.0385	2.0351
H8	2.0664	1.0843	2.2515	3.1852	3.3009	4.4454	5.5178		2.7494	4.3441	4.5781
H9	3.2780	2.1928	1.0849	3.2911	2.2544	4.7122	5.3179	2.7494		2.7600	5.4218
H10	3.2832	3.2851	2.2603	2.1858	1.0848	2.9988	3.0385	4.3441	2.7600		4.0529
H11	2.5435	3.8595	4.3430	2.1668	3.4939	1.1136	2.0351	4.5781	5.4218	4.0529

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.949	O1	C2	H8	116.194
O1	C4	C5	109.789	O1	C4	C6	116.946
C2	O1	C4	107.041	C2	C3	C5	105.914
C2	C3	H9	126.260	C3	C2	H8	132.858
C3	C5	C4	106.308	C3	C5	H10	128.470
C4	C5	H10	125.222	C4	C6	O7	123.678
C4	C6	H11	114.542	C5	C3	H9	127.826
C5	C4	C6	133.265	O7	C6	H11	121.780

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.546
2	C	0.155
3	C	0.849
4	C	0.354
5	C	0.641
6	C	0.777
7	O	-0.571
8	H	-0.437
9	H	-0.420
10	H	-0.491
11	H	-0.310

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

	x	y	z	Total
	1.550	-3.405	0.000	3.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.800	4.304	0.000
y	4.304	-40.627	0.000
z	0.000	0.000	-41.395

Traceless
	x	y	z
x	2.211	4.304	0.000
y	4.304	-0.530	0.000
z	0.000	0.000	-1.681

Polar
3z²-r²	-3.362
x²-y²	1.828
xy	4.304
xz	0.000
yz	0.000

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

	x	y	z
x	10.030	-1.262	0.000
y	-1.262	14.148	0.000
z	0.000	0.000	5.912

<r²> (average value of r²) Å²

<r²>	193.263
(<r²>)^1/2	13.902

All results from a given calculation for C₅H₄O₂ (furfural)

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)