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 TPSSh/3-21G

	hartrees
Energy at 0K	-341.461583
Energy at 298.15K	-341.466428
HF Energy	-341.461583
Nuclear repulsion energy	267.679244

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 TPSSh/3-21G

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'	3319	3216	0.04	129.21	0.14	0.25
2	A'	3289	3186	0.39	61.70	0.33	0.49
3	A'	3275	3172	1.04	72.00	0.72	0.84
4	A'	2908	2817	118.81	124.07	0.32	0.48
5	A'	1678	1626	182.57	105.24	0.33	0.50
6	A'	1570	1521	1.51	1.74	0.53	0.70
7	A'	1478	1432	23.27	54.14	0.43	0.60
8	A'	1426	1382	49.01	73.31	0.26	0.42
9	A'	1395	1352	4.54	7.47	0.60	0.75
10	A'	1259	1220	25.12	9.57	0.62	0.77
11	A'	1247	1208	9.87	1.18	0.50	0.66
12	A'	1163	1127	3.25	8.81	0.19	0.32
13	A'	1061	1028	15.51	6.84	0.61	0.76
14	A'	1055	1022	21.26	2.84	0.17	0.29
15	A'	910	882	1.81	6.32	0.44	0.61
16	A'	894	866	25.94	9.33	0.28	0.44
17	A'	745	721	60.09	2.13	0.45	0.62
18	A'	491	475	0.84	9.26	0.33	0.50
19	A'	184	178	3.15	1.24	0.66	0.80
20	A"	1055	1022	0.50	7.06	0.75	0.86
21	A"	928	899	0.21	1.34	0.75	0.86
22	A"	869	842	11.08	0.05	0.75	0.86
23	A"	790	765	80.76	0.63	0.75	0.86
24	A"	659	638	0.00	3.43	0.75	0.86
25	A"	612	593	8.22	0.76	0.75	0.86
26	A"	304	294	13.67	0.66	0.75	0.86
27	A"	148	143	0.24	2.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17354.8 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 16813.4 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 TPSSh/3-21G

A	B	C
0.26585	0.06771	0.05396

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.560	-0.919
C2	-0.517	-1.806
C3	-1.705	-1.118
C4	0.000	0.375
C5	-1.375	0.277
C6	0.853	1.547
O7	2.095	1.565
H8	-0.260	-2.850
H9	-2.693	-1.549
H10	-2.066	1.105
H11	0.242	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3956	2.2743	1.4098	2.2747	2.4831	2.9198	2.0983	3.3135	3.3155	3.4045
C2	1.3956		1.3732	2.2413	2.2523	3.6221	4.2647	1.0754	2.1908	3.2971	4.3435
C3	2.2743	1.3732		2.2664	1.4329	3.6943	4.6522	2.2562	1.0775	2.2514	4.0827
C4	1.4098	2.2413	2.2664		1.3787	1.4498	2.4097	3.2355	3.3095	2.1914	2.1097
C5	2.2747	2.2523	1.4329	1.3787		2.5652	3.7020	3.3196	2.2514	1.0785	2.7256
C6	2.4831	3.6221	3.6943	1.4498	2.5652		1.2422	4.5358	4.7074	2.9530	1.1079
O7	2.9198	4.2647	4.6522	2.4097	3.7020	1.2422		5.0040	5.7117	4.1871	2.0632
H8	2.0983	1.0754	2.2562	3.2355	3.3196	4.5358	5.0040		2.7590	4.3477	5.3445
H9	3.3135	2.1908	1.0775	3.3095	2.2514	4.7074	5.7117	2.7590		2.7265	4.9769
H10	3.3155	3.2971	2.2514	2.1914	1.0785	2.9530	4.1871	4.3477	2.7265		2.6821
H11	3.4045	4.3435	4.0827	2.1097	2.7256	1.1079	2.0632	5.3445	4.9769	2.6821

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.453	O1	C2	H8	115.632
O1	C4	C5	109.320	O1	C4	C6	120.532
C2	O1	C4	106.058	C2	C3	C5	106.751
C2	C3	H9	126.331	C3	C2	H8	133.915
C3	C5	C4	107.417	C3	C5	H10	126.823
C4	C5	H10	125.760	C4	C6	O7	126.883
C4	C6	H11	110.437	C5	C3	H9	126.918
C5	C4	C6	130.148	O7	C6	H11	122.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.470
2	C	0.081
3	C	-0.276
4	C	0.200
5	C	-0.227
6	C	0.222
7	O	-0.431
8	H	0.258
9	H	0.230
10	H	0.233
11	H	0.179

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

	x	y	z	Total
	-3.986	-1.317	0.000	4.198
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.875	1.967	0.000
y	1.967	10.114	0.000
z	0.000	0.000	2.423

<r²> (average value of r²) Å²

<r²>	195.599
(<r²>)^1/2	13.986

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-341.464946
Energy at 298.15K	-341.469789
HF Energy	-341.464946
Nuclear repulsion energy	267.382210

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 TPSSh/3-21G

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'	3319	3216	0.14	135.37	0.14	0.25
2	A'	3297	3194	0.71	36.09	0.29	0.44
3	A'	3280	3178	0.94	84.02	0.70	0.82
4	A'	2955	2863	111.53	135.30	0.32	0.49
5	A'	1673	1621	120.07	62.57	0.37	0.54
6	A'	1584	1534	55.55	29.85	0.33	0.50
7	A'	1466	1420	94.27	143.95	0.32	0.48
8	A'	1442	1397	1.46	4.80	0.57	0.73
9	A'	1389	1346	12.33	17.91	0.52	0.68
10	A'	1265	1225	27.04	5.14	0.74	0.85
11	A'	1205	1168	6.75	0.86	0.65	0.79
12	A'	1161	1125	4.04	11.69	0.17	0.29
13	A'	1059	1026	16.23	7.80	0.51	0.68
14	A'	1042	1010	24.38	0.97	0.20	0.34
15	A'	925	896	6.15	7.15	0.12	0.21
16	A'	903	875	4.59	7.76	0.70	0.82
17	A'	752	729	69.53	2.31	0.62	0.76
18	A'	484	469	0.71	8.30	0.36	0.53
19	A'	177	171	6.72	0.30	0.44	0.61
20	A"	1066	1033	0.42	7.95	0.75	0.86
21	A"	935	906	0.61	1.67	0.75	0.86
22	A"	879	852	12.74	0.36	0.75	0.86
23	A"	787	762	75.39	0.73	0.75	0.86
24	A"	653	633	0.86	0.64	0.75	0.86
25	A"	611	592	12.16	1.51	0.75	0.86
26	A"	282	273	17.12	1.98	0.75	0.86
27	A"	169	164	0.88	1.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17381.2 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 16838.9 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 TPSSh/3-21G

A	B	C
0.26740	0.06671	0.05339

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.304	-0.232
C2	1.144	-1.620
C3	-0.191	-1.946
C4	0.000	0.307
C5	-0.922	-0.714
C6	-0.150	1.747
O7	-1.250	2.332
H8	2.053	-2.194
H9	-0.601	-2.943
H10	-1.991	-0.582
H11	0.819	2.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3976	2.2747	1.4112	2.2773	2.4560	3.6185	2.1004	3.3134	3.3136	2.5542
C2	1.3976		1.3738	2.2414	2.2555	3.6075	4.6202	1.0754	2.1895	3.3022	3.9096
C3	2.2747	1.3738		2.2617	1.4328	3.6936	4.4070	2.2577	1.0776	2.2588	4.3412
C4	1.4112	2.2414	2.2617		1.3755	1.4476	2.3789	3.2363	3.3052	2.1805	2.1320
C5	2.2773	2.2555	1.4328	1.3755		2.5790	3.0630	3.3228	2.2517	1.0775	3.4594
C6	2.4560	3.6075	3.6936	1.4476	2.5790		1.2452	4.5155	4.7114	2.9685	1.1041
O7	3.6185	4.6202	4.4070	2.3789	3.0630	1.2452		5.6029	5.3139	3.0061	2.0695
H8	2.1004	1.0754	2.2577	3.2363	3.3228	4.5155	5.6029		2.7580	4.3537	4.6373
H9	3.3134	2.1895	1.0776	3.3052	2.2517	4.7114	5.3139	2.7580		2.7395	5.4083
H10	3.3136	3.3022	2.2588	2.1805	1.0775	2.9685	3.0061	4.3537	2.7395		4.0077
H11	2.5542	3.9096	4.3412	2.1320	3.4594	1.1041	2.0695	4.6373	5.4083	4.0077

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.318	O1	C2	H8	115.663
O1	C4	C5	109.599	O1	C4	C6	118.426
C2	O1	C4	105.876	C2	C3	C5	106.935
C2	C3	H9	126.117	C3	C2	H8	134.019
C3	C5	C4	107.271	C3	C5	H10	127.701
C4	C5	H10	125.028	C4	C6	O7	123.952
C4	C6	H11	112.650	C5	C3	H9	126.947
C5	C4	C6	131.975	O7	C6	H11	123.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.485
2	C	0.077
3	C	-0.278
4	C	0.194
5	C	-0.201
6	C	0.205
7	O	-0.438
8	H	0.256
9	H	0.230
10	H	0.245
11	H	0.195

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

	x	y	z	Total
	1.273	-3.241	0.000	3.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.268	-1.285	0.000
y	-1.285	11.606	0.000
z	0.000	0.000	2.412

<r²> (average value of r²) Å²

<r²>	196.723
(<r²>)^1/2	14.026

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/3-21G

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: TPSSh/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)