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 MP2/6-311G*

	hartrees
Energy at 0K	-342.474195
Energy at 298.15K	-342.478941
HF Energy	-341.423555
Nuclear repulsion energy	271.138859

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 MP2/6-311G*

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'	3313	3149	0.07	141.18	0.15	0.26
2	A'	3292	3129	0.06	58.20	0.40	0.57
3	A'	3279	3116	1.25	71.93	0.63	0.77
4	A'	2972	2824	110.23	142.90	0.29	0.45
5	A'	1757	1669	189.53	120.33	0.31	0.48
6	A'	1590	1511	6.04	0.60	0.71	0.83
7	A'	1516	1441	33.70	78.52	0.32	0.48
8	A'	1450	1378	24.08	40.79	0.35	0.51
9	A'	1408	1338	1.24	14.46	0.11	0.20
10	A'	1341	1274	23.00	7.52	0.35	0.52
11	A'	1259	1197	12.70	5.71	0.42	0.59
12	A'	1219	1158	19.77	5.14	0.10	0.18
13	A'	1115	1060	7.85	8.14	0.36	0.53
14	A'	1057	1005	36.04	4.23	0.27	0.43
15	A'	956	908	15.81	3.99	0.13	0.24
16	A'	896	852	7.74	6.62	0.72	0.84
17	A'	772	733	64.69	1.98	0.71	0.83
18	A'	499	474	1.21	6.23	0.30	0.46
19	A'	201	191	4.89	1.01	0.67	0.80
20	A"	1008	958	0.04	3.82	0.75	0.86
21	A"	799	759	1.33	0.45	0.75	0.86
22	A"	785	746	20.50	0.10	0.75	0.86
23	A"	743	706	66.60	0.19	0.75	0.86
24	A"	647	615	5.12	1.80	0.75	0.86
25	A"	576	547	2.73	0.03	0.75	0.86
26	A"	282	268	12.83	0.61	0.75	0.86
27	A"	130	124	1.20	1.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17430.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16563.9 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 MP2/6-311G*

A	B	C
0.27078	0.06988	0.05554

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.503	-0.894
C2	-0.555	-1.737
C3	-1.741	-1.042
C4	0.000	0.368
C5	-1.381	0.333
C6	0.928	1.498
O7	2.142	1.402
H8	-0.311	-2.789
H9	-2.733	-1.470
H10	-2.039	1.191
H11	0.422	2.485

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3535	2.2488	1.3585	2.2483	2.4295	2.8203	2.0633	3.2873	3.2882	3.3801
C2	1.3535		1.3742	2.1774	2.2286	3.5594	4.1385	1.0801	2.1943	3.2832	4.3343
C3	2.2488	1.3742		2.2404	1.4211	3.6846	4.5876	2.2574	1.0807	2.2533	4.1378
C4	1.3585	2.1774	2.2404		1.3816	1.4623	2.3780	3.1729	3.2937	2.1993	2.1588
C5	2.2483	2.2286	1.4211	1.3816		2.5867	3.6815	3.3003	2.2532	1.0819	2.8081
C6	2.4295	3.5594	3.6846	1.4623	2.5867		1.2175	4.4633	4.7132	2.9833	1.1092
O7	2.8203	4.1385	4.5876	2.3780	3.6815	1.2175		4.8563	5.6578	4.1864	2.0325
H8	2.0633	1.0801	2.2574	3.1729	3.3003	4.4633	4.8563		2.7581	4.3396	5.3255
H9	3.2873	2.1943	1.0807	3.2937	2.2532	4.7132	5.6578	2.7581		2.7500	5.0595
H10	3.2882	3.2832	2.2533	2.1993	1.0819	2.9833	4.1864	4.3396	2.7500		2.7809
H11	3.3801	4.3343	4.1378	2.1588	2.8081	1.1092	2.0325	5.3255	5.0595	2.7809

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.062	O1	C2	H8	115.503
O1	C4	C5	110.266	O1	C4	C6	118.872
C2	O1	C4	106.815	C2	C3	C5	105.729
C2	C3	H9	126.308	C3	C2	H8	133.435
C3	C5	C4	106.130	C3	C5	H10	127.865
C4	C5	H10	126.005	C4	C6	O7	124.843
C4	C6	H11	113.472	C5	C3	H9	127.964
C5	C4	C6	130.862	O7	C6	H11	121.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-342.475715
Energy at 298.15K	-342.480437
HF Energy	-341.425561
Nuclear repulsion energy	270.296171

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 MP2/6-311G*

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'	3314	3149	0.12	147.22	0.16	0.27
2	A'	3297	3133	0.59	37.98	0.24	0.39
3	A'	3285	3121	0.62	79.56	0.74	0.85
4	A'	2994	2845	99.33	151.06	0.29	0.45
5	A'	1752	1665	161.25	105.94	0.34	0.51
6	A'	1601	1521	40.75	18.42	0.31	0.47
7	A'	1511	1436	60.36	150.45	0.29	0.45
8	A'	1459	1387	2.26	5.30	0.74	0.85
9	A'	1409	1339	12.12	24.27	0.38	0.55
10	A'	1290	1226	10.13	7.47	0.15	0.26
11	A'	1273	1210	27.57	2.23	0.75	0.86
12	A'	1202	1142	11.89	5.91	0.13	0.23
13	A'	1119	1063	15.12	10.56	0.38	0.55
14	A'	1051	999	36.20	2.35	0.21	0.34
15	A'	968	920	7.16	3.64	0.16	0.27
16	A'	896	852	5.33	5.45	0.75	0.86
17	A'	759	721	66.31	2.53	0.75	0.86
18	A'	498	474	0.76	5.52	0.37	0.54
19	A'	203	193	6.98	0.39	0.41	0.58
20	A"	1011	961	0.00	4.98	0.75	0.86
21	A"	807	767	0.00	0.43	0.75	0.86
22	A"	793	753	30.00	0.13	0.75	0.86
23	A"	732	695	57.82	0.13	0.75	0.86
24	A"	636	605	6.29	1.06	0.75	0.86
25	A"	571	542	2.52	0.04	0.75	0.86
26	A"	244	232	13.76	1.83	0.75	0.86
27	A"	153	145	2.35	1.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17412.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16547.3 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 MP2/6-311G*

A	B	C
0.27157	0.06820	0.05451

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.256	-0.244
C2	1.114	-1.591
C3	-0.216	-1.940
C4	0.000	0.285
C5	-0.944	-0.721
C6	-0.108	1.744
O7	-1.175	2.334
H8	2.033	-2.158
H9	-0.609	-2.947
H10	-2.014	-0.571
H11	0.860	2.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3544	2.2462	1.3630	2.2510	2.4109	3.5433	2.0660	3.2846	3.2868	2.5566
C2	1.3544		1.3752	2.1820	2.2341	3.5517	4.5437	1.0799	2.1933	3.2905	3.8811
C3	2.2462	1.3752		2.2363	1.4203	3.6861	4.3811	2.2593	1.0809	2.2606	4.3574
C4	1.3630	2.1820	2.2363		1.3796	1.4627	2.3618	3.1786	3.2894	2.1888	2.1740
C5	2.2510	2.2341	1.4203	1.3796		2.6027	3.0640	3.3055	2.2512	1.0811	3.5030
C6	2.4109	3.5517	3.6861	1.4627	2.6027		1.2189	4.4510	4.7179	2.9988	1.1076
O7	3.5433	4.5437	4.3811	2.3618	3.0640	1.2189		5.5201	5.3117	3.0243	2.0352
H8	2.0660	1.0799	2.2593	3.1786	3.3055	4.4510	5.5201		2.7577	4.3474	4.5925
H9	3.2846	2.1933	1.0809	3.2894	2.2512	4.7179	5.3117	2.7577		2.7604	5.4317
H10	3.2868	3.2905	2.2606	2.1888	1.0811	2.9988	3.0243	4.3474	2.7604		4.0498
H11	2.5566	3.8811	4.3574	2.1740	3.5030	1.1076	2.0352	4.5925	5.4317	4.0498

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.753	O1	C2	H8	115.680
O1	C4	C5	110.321	O1	C4	C6	117.085
C2	O1	C4	106.824	C2	C3	C5	106.095
C2	C3	H9	126.093	C3	C2	H8	133.568
C3	C5	C4	106.007	C3	C5	H10	128.802
C4	C5	H10	125.192	C4	C6	O7	123.215
C4	C6	H11	114.816	C5	C3	H9	127.812
C5	C4	C6	132.594	O7	C6	H11	121.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)