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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-342.568429
Energy at 298.15K	-342.573259
HF Energy	-341.383875
Nuclear repulsion energy	271.894560

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 MP2/6-31G(2df,p)

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'	3336	3151	0.37	145.35	0.11	0.21
2	A'	3316	3132	1.00	35.69	0.58	0.74
3	A'	3306	3122	0.55	73.59	0.61	0.76
4	A'	2980	2814	88.79	111.60	0.29	0.45
5	A'	1766	1668	190.40	120.92	0.29	0.45
6	A'	1590	1501	6.85	0.38	0.74	0.85
7	A'	1514	1430	30.73	66.68	0.33	0.49
8	A'	1445	1365	26.35	42.91	0.32	0.49
9	A'	1409	1331	0.74	14.55	0.12	0.22
10	A'	1344	1269	18.59	5.90	0.34	0.51
11	A'	1258	1188	14.60	4.72	0.52	0.68
12	A'	1223	1155	12.35	5.27	0.15	0.26
13	A'	1114	1052	6.41	7.87	0.33	0.49
14	A'	1055	996	33.92	3.76	0.34	0.51
15	A'	955	902	15.28	4.38	0.10	0.18
16	A'	893	843	8.17	5.91	0.71	0.83
17	A'	770	727	60.61	1.50	0.75	0.85
18	A'	499	471	1.03	6.07	0.27	0.43
19	A'	195	184	5.15	0.84	0.62	0.77
20	A"	1020	964	0.01	3.74	0.75	0.86
21	A"	860	812	0.15	0.43	0.75	0.86
22	A"	814	768	14.62	0.37	0.75	0.86
23	A"	777	733	48.47	0.40	0.75	0.86
24	A"	662	625	1.37	2.09	0.75	0.86
25	A"	608	575	4.09	0.09	0.75	0.86
26	A"	291	275	10.19	0.43	0.75	0.86
27	A"	134	127	1.52	1.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17565.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 16590.6 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 MP2/6-31G(2df,p)

A	B	C
0.27211	0.07032	0.05588

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.500	-0.892
C2	-0.558	-1.730
C3	-1.739	-1.033
C4	0.000	0.369
C5	-1.378	0.336
C6	0.929	1.488
O7	2.142	1.390
H8	-0.318	-2.780
H9	-2.729	-1.458
H10	-2.030	1.195
H11	0.419	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3499	2.2433	1.3560	2.2432	2.4184	2.8108	2.0578	3.2781	3.2792	3.3641
C2	1.3499		1.3709	2.1718	2.2224	3.5453	4.1258	1.0773	2.1875	3.2742	4.3135
C3	2.2433	1.3709		2.2340	1.4163	3.6714	4.5752	2.2518	1.0773	2.2473	4.1160
C4	1.3560	2.1718	2.2340		1.3780	1.4549	2.3726	3.1649	3.2843	2.1914	2.1439
C5	2.2432	2.2224	1.4163	1.3780		2.5787	3.6737	3.2913	2.2464	1.0785	2.7908
C6	2.4184	3.5453	3.6714	1.4549	2.5787		1.2164	4.4468	4.6975	2.9735	1.1077
O7	2.8108	4.1258	4.5752	2.3726	3.6737	1.2164		4.8411	5.6424	4.1760	2.0342
H8	2.0578	1.0773	2.2518	3.1649	3.2913	4.4468	4.8411		2.7494	4.3280	5.3030
H9	3.2781	2.1875	1.0773	3.2843	2.2464	4.6975	5.6424	2.7494		2.7442	5.0354
H10	3.2792	3.2742	2.2473	2.1914	1.0785	2.9735	4.1760	4.3280	2.7442		2.7615
H11	3.3641	4.3135	4.1160	2.1439	2.7908	1.1077	2.0342	5.3030	5.0354	2.7615

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.079	O1	C2	H8	115.492
O1	C4	C5	110.259	O1	C4	C6	118.673
C2	O1	C4	106.759	C2	C3	C5	105.749
C2	C3	H9	126.220	C3	C2	H8	133.429
C3	C5	C4	106.155	C3	C5	H10	128.013
C4	C5	H10	125.832	C4	C6	O7	125.051
C4	C6	H11	112.872	C5	C3	H9	128.031
C5	C4	C6	131.068	O7	C6	H11	122.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-342.569771
Energy at 298.15K	-342.574589
HF Energy	-341.385331
Nuclear repulsion energy	271.052508

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 MP2/6-31G(2df,p)

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'	3336	3151	0.35	152.21	0.12	0.21
2	A'	3322	3137	2.59	20.02	0.42	0.59
3	A'	3310	3126	0.15	77.14	0.75	0.86
4	A'	2998	2832	80.07	118.20	0.29	0.45
5	A'	1759	1661	163.51	109.49	0.31	0.48
6	A'	1600	1511	41.18	14.32	0.30	0.46
7	A'	1508	1424	60.66	131.80	0.29	0.45
8	A'	1459	1378	2.29	4.06	0.71	0.83
9	A'	1407	1329	10.92	26.20	0.40	0.57
10	A'	1297	1225	7.42	6.99	0.14	0.25
11	A'	1271	1201	25.84	2.68	0.73	0.84
12	A'	1207	1140	7.32	4.03	0.12	0.22
13	A'	1118	1056	13.82	10.23	0.33	0.50
14	A'	1046	988	34.25	1.90	0.23	0.38
15	A'	967	913	7.14	4.20	0.12	0.21
16	A'	893	844	4.89	4.78	0.75	0.86
17	A'	757	715	63.60	2.22	0.74	0.85
18	A'	498	470	0.54	5.26	0.32	0.48
19	A'	196	185	6.90	0.28	0.35	0.52
20	A"	1030	972	0.04	4.44	0.75	0.86
21	A"	872	823	0.75	0.46	0.75	0.86
22	A"	824	778	20.23	0.59	0.75	0.86
23	A"	767	725	41.36	0.38	0.75	0.86
24	A"	654	618	1.40	0.94	0.75	0.86
25	A"	611	577	5.53	0.24	0.75	0.86
26	A"	256	241	10.74	1.41	0.75	0.86
27	A"	157	148	2.80	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17559.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 16584.5 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 MP2/6-31G(2df,p)

A	B	C
0.27300	0.06860	0.05483

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.254
C2	1.095	-1.595
C3	-0.234	-1.933
C4	0.000	0.285
C5	-0.949	-0.712
C6	-0.090	1.737
O7	-1.146	2.343
H8	2.007	-2.169
H9	-0.634	-2.934
H10	-2.015	-0.554
H11	0.889	2.254

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3505	2.2408	1.3600	2.2455	2.3988	3.5325	2.0597	3.2755	3.2782	2.5330
C2	1.3505		1.3719	2.1758	2.2274	3.5367	4.5315	1.0771	2.1866	3.2806	3.8545
C3	2.2408	1.3719		2.2302	1.4152	3.6728	4.3722	2.2539	1.0775	2.2528	4.3347
C4	1.3600	2.1758	2.2302		1.3763	1.4550	2.3559	3.1698	3.2804	2.1828	2.1602
C5	2.2455	2.2274	1.4152	1.3763		2.5951	3.0610	3.2960	2.2445	1.0778	3.4887
C6	2.3988	3.5367	3.6728	1.4550	2.5951		1.2179	4.4329	4.7024	2.9924	1.1064
O7	3.5325	4.5315	4.3722	2.3559	3.0610	1.2179		5.5044	5.3017	3.0242	2.0366
H8	2.0597	1.0771	2.2539	3.1698	3.2960	4.4329	5.5044		2.7495	4.3347	4.5616
H9	3.2755	2.1866	1.0775	3.2804	2.2445	4.7024	5.3017	2.7495		2.7523	5.4063
H10	3.2782	3.2806	2.2528	2.1828	1.0778	2.9924	3.0242	4.3347	2.7523		4.0390
H11	2.5330	3.8545	4.3347	2.1602	3.4887	1.1064	2.0366	4.5616	5.4063	4.0390

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.785	O1	C2	H8	115.627
O1	C4	C5	110.300	O1	C4	C6	116.852
C2	O1	C4	106.781	C2	C3	C5	106.090
C2	C3	H9	126.005	C3	C2	H8	133.588
C3	C5	C4	106.043	C3	C5	H10	128.781
C4	C5	H10	125.175	C4	C6	O7	123.384
C4	C6	H11	114.305	C5	C3	H9	127.905
C5	C4	C6	132.848	O7	C6	H11	122.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)