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 HF/Def2TZVPP

	hartrees
Energy at 0K	-341.491947
Energy at 298.15K	-341.497147
HF Energy	-341.491947
Nuclear repulsion energy	274.868574

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 HF/Def2TZVPP

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'	3432	3111	0.72	125.81	0.13	0.23
2	A'	3409	3090	0.26	48.01	0.34	0.51
3	A'	3397	3079	2.61	72.38	0.66	0.80
4	A'	3124	2831	82.06	110.58	0.30	0.46
5	A'	1974	1789	460.97	170.88	0.31	0.47
6	A'	1763	1598	7.86	36.77	0.41	0.58
7	A'	1648	1494	55.91	149.30	0.22	0.36
8	A'	1552	1407	48.10	69.37	0.34	0.51
9	A'	1522	1379	2.04	18.78	0.09	0.17
10	A'	1393	1262	50.62	4.21	0.71	0.83
11	A'	1340	1214	18.15	22.60	0.36	0.53
12	A'	1282	1162	21.28	7.64	0.18	0.31
13	A'	1202	1089	6.54	15.69	0.44	0.62
14	A'	1092	990	37.65	16.91	0.49	0.66
15	A'	1031	935	27.43	3.96	0.06	0.12
16	A'	972	881	14.89	9.05	0.69	0.82
17	A'	821	745	85.03	2.25	0.70	0.82
18	A'	534	484	1.39	5.02	0.22	0.36
19	A'	221	201	8.33	1.03	0.64	0.78
20	A"	1132	1026	0.05	3.93	0.75	0.86
21	A"	1030	934	1.57	3.47	0.75	0.86
22	A"	976	884	5.82	1.38	0.75	0.86
23	A"	874	792	74.19	0.27	0.75	0.86
24	A"	710	644	1.02	2.18	0.75	0.86
25	A"	656	594	11.09	0.64	0.75	0.86
26	A"	311	282	18.88	0.51	0.75	0.86
27	A"	142	129	3.05	0.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18769.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 17012.4 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 HF/Def2TZVPP

A	B	C
0.28121	0.07111	0.05676

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.494	-0.893
C2	-0.540	-1.727
C3	-1.705	-1.061
C4	0.000	0.354
C5	-1.344	0.323
C6	0.910	1.499
O7	2.090	1.430
H8	-0.311	-2.769
H9	-2.684	-1.485
H10	-1.996	1.169
H11	0.392	2.461

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3284	2.2056	1.3415	2.2037	2.4277	2.8188	2.0415	3.2332	3.2332	3.3558
C2	1.3284		1.3416	2.1498	2.2013	3.5364	4.1092	1.0671	2.1578	3.2412	4.2903
C3	2.2056	1.3416		2.2161	1.4303	3.6597	4.5401	2.2042	1.0672	2.2493	4.0994
C4	1.3415	2.1498	2.2161		1.3443	1.4623	2.3510	3.1386	3.2542	2.1560	2.1431
C5	2.2037	2.2013	1.4303	1.3443		2.5425	3.6084	3.2595	2.2506	1.0685	2.7543
C6	2.4277	3.5364	3.6597	1.4623	2.5425		1.1819	4.4390	4.6717	2.9249	1.0932
O7	2.8188	4.1092	4.5401	2.3510	3.6084	1.1819		4.8376	5.5944	4.0946	1.9866
H8	2.0415	1.0671	2.2042	3.1386	3.2595	4.4390	4.8376		2.6980	4.2832	5.2772
H9	3.2332	2.1578	1.0672	3.2542	2.2506	4.6717	5.5944	2.6980		2.7421	5.0038
H10	3.2332	3.2412	2.2493	2.1560	1.0685	2.9249	4.0946	4.2832	2.7421		2.7151
H11	3.3558	4.2903	4.0994	2.1431	2.7543	1.0932	1.9866	5.2772	5.0038	2.7151

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.396	O1	C2	H8	116.493
O1	C4	C5	110.267	O1	C4	C6	119.894
C2	O1	C4	107.259	C2	C3	C5	105.110
C2	C3	H9	126.860	C3	C2	H8	132.111
C3	C5	C4	105.969	C3	C5	H10	127.762
C4	C5	H10	126.269	C4	C6	O7	125.182
C4	C6	H11	113.202	C5	C3	H9	128.030
C5	C4	C6	129.839	O7	C6	H11	121.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.334
2	C	0.144
3	C	-0.159
4	C	0.197
5	C	-0.091
6	C	0.230
7	O	-0.387
8	H	0.119
9	H	0.114
10	H	0.120
11	H	0.049

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

	x	y	z	Total
	-4.201	-0.799	0.000	4.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.948	-3.246	0.000
y	-3.246	-33.388	0.000
z	0.000	0.000	-41.549

Traceless
	x	y	z
x	-7.480	-3.246	0.000
y	-3.246	9.861	0.000
z	0.000	0.000	-2.380

Polar
3z²-r²	-4.761
x²-y²	-11.560
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	10.797	1.482	0.000
y	1.482	10.020	0.000
z	0.000	0.000	5.253

<r²> (average value of r²) Å²

<r²>	187.852
(<r²>)^1/2	13.706

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-341.492536
Energy at 298.15K	-341.497687
HF Energy	-341.492536
Nuclear repulsion energy	273.957841

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 HF/Def2TZVPP

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'	3432	3111	0.86	132.19	0.13	0.23
2	A'	3418	3099	0.09	30.57	0.29	0.45
3	A'	3402	3083	1.72	73.61	0.71	0.83
4	A'	3136	2843	79.77	123.29	0.29	0.45
5	A'	1969	1785	379.76	110.44	0.34	0.51
6	A'	1772	1606	55.99	61.10	0.38	0.55
7	A'	1636	1483	117.92	259.15	0.23	0.37
8	A'	1566	1419	13.72	21.00	0.55	0.71
9	A'	1512	1371	13.57	30.72	0.36	0.52
10	A'	1365	1237	22.55	6.54	0.57	0.72
11	A'	1325	1201	18.61	6.09	0.19	0.31
12	A'	1266	1147	30.22	13.14	0.10	0.18
13	A'	1202	1089	23.92	19.07	0.56	0.72
14	A'	1089	987	30.72	18.98	0.44	0.61
15	A'	1046	948	17.53	5.00	0.22	0.36
16	A'	971	880	10.75	7.44	0.74	0.85
17	A'	811	735	110.18	3.39	0.73	0.84
18	A'	528	478	1.32	3.44	0.25	0.40
19	A'	226	204	7.60	0.47	0.38	0.55
20	A"	1139	1032	0.18	5.47	0.75	0.86
21	A"	1032	935	2.13	3.61	0.75	0.86
22	A"	986	893	5.21	0.83	0.75	0.86
23	A"	876	794	71.48	0.40	0.75	0.86
24	A"	698	633	1.36	1.45	0.75	0.86
25	A"	656	595	13.51	0.67	0.75	0.86
26	A"	258	234	15.81	1.43	0.75	0.86
27	A"	155	141	7.42	0.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18735.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16982.3 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 HF/Def2TZVPP

A	B	C
0.28404	0.06921	0.05565

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.218	-0.305
C2	1.027	-1.620
C3	-0.281	-1.920
C4	0.000	0.275
C5	-0.961	-0.662
C6	-0.040	1.739
O7	-1.042	2.369
H8	1.903	-2.230
H9	-0.711	-2.897
H10	-2.012	-0.479
H11	0.941	2.219

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3293	2.2034	1.3485	2.2079	2.3998	3.5009	2.0435	3.2310	3.2348	2.5383
C2	1.3293		1.3418	2.1551	2.2066	3.5246	4.4940	1.0669	2.1564	3.2467	3.8397
C3	2.2034	1.3418		2.2123	1.4296	3.6667	4.3563	2.2053	1.0674	2.2529	4.3152
C4	1.3485	2.1551	2.2123		1.3420	1.4650	2.3397	3.1451	3.2500	2.1486	2.1600
C5	2.2079	2.2066	1.4296	1.3420		2.5717	3.0328	3.2644	2.2485	1.0674	3.4522
C6	2.3998	3.5246	3.6667	1.4650	2.5717		1.1834	4.4189	4.6841	2.9675	1.0925
O7	3.5009	4.4940	4.3563	2.3397	3.0328	1.1834		5.4610	5.2767	3.0088	1.9887
H8	2.0435	1.0669	2.2053	3.1451	3.2644	4.4189	5.4610		2.6970	4.2888	4.5512
H9	3.2310	2.1564	1.0674	3.2500	2.2485	4.6841	5.2767	2.6970		2.7464	5.3756
H10	3.2348	3.2467	2.2529	2.1486	1.0674	2.9675	3.0088	4.2888	2.7464		3.9998
H11	2.5383	3.8397	4.3152	2.1600	3.4522	1.0925	1.9887	4.5512	5.3756	3.9998

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.161	O1	C2	H8	116.605
O1	C4	C5	110.295	O1	C4	C6	117.008
C2	O1	C4	107.179	C2	C3	C5	105.494
C2	C3	H9	126.658	C3	C2	H8	132.234
C3	C5	C4	105.870	C3	C5	H10	128.318
C4	C5	H10	125.811	C4	C6	O7	123.770
C4	C6	H11	114.469	C5	C3	H9	127.848
C5	C4	C6	132.697	O7	C6	H11	121.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.361
2	C	0.137
3	C	-0.142
4	C	0.164
5	C	-0.066
6	C	0.246
7	O	-0.402
8	H	0.119
9	H	0.113
10	H	0.134
11	H	0.059

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

	x	y	z	Total
	1.569	-3.115	0.000	3.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.729	4.683	0.000
y	4.683	-40.634	0.000
z	0.000	0.000	-41.491

Traceless
	x	y	z
x	2.333	4.683	0.000
y	4.683	-0.523	0.000
z	0.000	0.000	-1.810

Polar
3z²-r²	-3.620
x²-y²	1.904
xy	4.683
xz	0.000
yz	0.000

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

	x	y	z
x	9.009	-0.772	0.000
y	-0.772	11.644	0.000
z	0.000	0.000	5.217

<r²> (average value of r²) Å²

<r²>	190.384
(<r²>)^1/2	13.798

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)