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=FULL/STO-3G

	hartrees
Energy at 0K	-337.389345
Energy at 298.15K	-337.393709
HF Energy	-336.968531
Nuclear repulsion energy	263.981023

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=FULL/STO-3G

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'	3585	3187	12.66	81.16	0.12	0.22
2	A'	3565	3169	11.37	16.65	0.69	0.82
3	A'	3552	3157	7.02	52.62	0.65	0.79
4	A'	3298	2931	36.08	52.26	0.32	0.48
5	A'	1737	1544	52.82	15.24	0.35	0.52
6	A'	1673	1487	0.28	6.88	0.40	0.57
7	A'	1585	1409	8.53	24.58	0.34	0.51
8	A'	1520	1351	16.18	46.56	0.36	0.53
9	A'	1476	1312	13.35	5.02	0.53	0.69
10	A'	1419	1261	8.81	0.53	0.74	0.85
11	A'	1324	1177	18.76	7.31	0.44	0.61
12	A'	1249	1110	8.95	3.85	0.55	0.71
13	A'	1173	1043	0.67	7.11	0.40	0.58
14	A'	1107	984	7.62	4.18	0.58	0.73
15	A'	982	873	4.91	2.59	0.19	0.31
16	A'	937	833	2.82	3.57	0.72	0.84
17	A'	768	682	37.53	1.61	0.68	0.81
18	A'	497	441	1.70	3.37	0.35	0.52
19	A'	183	163	1.30	0.53	0.65	0.79
20	A"	958	852	0.52	3.57	0.75	0.86
21	A"	939	835	0.00	0.43	0.75	0.86
22	A"	876	778	2.53	1.12	0.75	0.86
23	A"	797	709	18.61	1.70	0.75	0.86
24	A"	647	575	0.15	0.14	0.75	0.86
25	A"	627	558	0.49	1.00	0.75	0.86
26	A"	261	232	3.44	0.57	0.75	0.86
27	A"	115	103	1.16	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18425.0 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 16378.0 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=FULL/STO-3G

A	B	C
0.25867	0.06583	0.05247

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.473	-0.950
C2	-0.679	-1.747
C3	-1.832	-0.977
C4	0.000	0.378
C5	-1.394	0.403
C6	1.032	1.497
O7	2.287	1.330
H8	-0.510	-2.833
H9	-2.862	-1.348
H10	-2.023	1.301
H11	0.553	2.514

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4007	2.3045	1.4093	2.3061	2.5102	2.9144	2.1238	3.3582	3.3606	3.4650
C2	1.4007		1.3863	2.2306	2.2664	3.6677	4.2745	1.0986	2.2189	3.3310	4.4356
C3	2.3045	1.3863		2.2781	1.4480	3.7841	4.7213	2.2781	1.0950	2.2857	4.2276
C4	1.4093	2.2306	2.2781		1.3945	1.5224	2.4779	3.2506	3.3418	2.2234	2.2068
C5	2.3061	2.2664	1.4480	1.3945		2.6611	3.7966	3.3547	2.2850	1.0955	2.8716
C6	2.5102	3.6677	3.7841	1.5224	2.6611		1.2667	4.5962	4.8222	3.0607	1.1239
O7	2.9144	4.2745	4.7213	2.4779	3.7966	1.2667		5.0159	5.8042	4.3102	2.0998
H8	2.1238	1.0986	2.2781	3.2506	3.3547	4.5962	5.0159		2.7809	4.4015	5.4514
H9	3.3582	2.2189	1.0950	3.3418	2.2850	4.8222	5.8042	2.7809		2.7785	5.1551
H10	3.3606	3.3310	2.2857	2.2234	1.0955	3.0607	4.3102	4.4015	2.7785		2.8470
H11	3.4650	4.4356	4.2276	2.2068	2.8716	1.1239	2.0998	5.4514	5.1551	2.8470

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.563	O1	C2	H8	115.853
O1	C4	C5	110.662	O1	C4	C6	117.738
C2	O1	C4	105.086	C2	C3	C5	106.174
C2	C3	H9	126.438	C3	C2	H8	132.584
C3	C5	C4	106.515	C3	C5	H10	127.419
C4	C5	H10	126.066	C4	C6	O7	125.104
C4	C6	H11	112.125	C5	C3	H9	127.388
C5	C4	C6	131.600	O7	C6	H11	122.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-337.389533
Energy at 298.15K	-337.393891
HF Energy	-336.970026
Nuclear repulsion energy	263.106298

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=FULL/STO-3G

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'	3585	3187	12.27	81.16	0.12	0.22
2	A'	3567	3170	13.02	15.38	0.73	0.84
3	A'	3552	3157	6.35	53.33	0.65	0.79
4	A'	3302	2935	35.55	54.66	0.31	0.47
5	A'	1726	1534	33.18	7.65	0.33	0.50
6	A'	1687	1499	11.01	1.43	0.57	0.73
7	A'	1599	1421	21.24	52.87	0.31	0.48
8	A'	1520	1351	11.58	36.52	0.45	0.62
9	A'	1476	1312	17.94	10.49	0.55	0.71
10	A'	1397	1242	22.06	1.88	0.71	0.83
11	A'	1327	1180	18.78	4.16	0.34	0.51
12	A'	1236	1099	2.86	2.38	0.48	0.65
13	A'	1176	1045	1.17	8.37	0.43	0.61
14	A'	1102	979	5.06	2.98	0.53	0.70
15	A'	998	887	4.11	2.39	0.15	0.26
16	A'	938	834	1.85	3.92	0.74	0.85
17	A'	761	677	39.01	2.08	0.66	0.79
18	A'	489	435	1.07	3.20	0.40	0.57
19	A'	190	169	1.56	0.24	0.42	0.59
20	A"	958	852	0.72	3.09	0.75	0.86
21	A"	940	836	0.00	0.24	0.75	0.86
22	A"	880	783	2.76	2.10	0.75	0.86
23	A"	796	707	18.34	1.77	0.75	0.86
24	A"	648	576	0.28	0.00	0.75	0.86
25	A"	623	554	0.61	0.57	0.75	0.86
26	A"	245	218	3.55	1.25	0.75	0.86
27	A"	123	109	2.13	0.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18419.4 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 16373.0 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=FULL/STO-3G

A	B	C
0.26087	0.06384	0.05129

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.293	-0.284
C2	1.090	-1.670
C3	-0.259	-1.986
C4	0.000	0.276
C5	-0.970	-0.724
C6	-0.075	1.799
O7	-1.156	2.457
H8	1.999	-2.287
H9	-0.690	-2.993
H10	-2.055	-0.567
H11	0.937	2.288

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4006	2.3038	1.4089	2.3058	2.4914	3.6759	2.1240	3.3574	3.3596	2.5965
C2	1.4006		1.3862	2.2305	2.2673	3.6587	4.6989	1.0985	2.2185	3.3328	3.9608
C3	2.3038	1.3862		2.2772	1.4487	3.7893	4.5333	2.2781	1.0950	2.2887	4.4386
C4	1.4089	2.2305	2.2772		1.3937	1.5243	2.4687	3.2504	3.3411	2.2210	2.2195
C5	2.3058	2.2673	1.4487	1.3937		2.6770	3.1870	3.3555	2.2859	1.0956	3.5654
C6	2.4914	3.6587	3.7893	1.5243	2.6770		1.2662	4.5818	4.8308	3.0848	1.1239
O7	3.6759	4.6989	4.5333	2.4687	3.1870	1.2662		5.6977	5.4701	3.1551	2.0998
H8	2.1240	1.0985	2.2781	3.2504	3.3555	4.5818	5.6977		2.7804	4.4035	4.6969
H9	3.3574	2.2185	1.0950	3.3411	2.2859	4.8308	5.4701	2.7804		2.7832	5.5260
H10	3.3596	3.3328	2.2887	2.2210	1.0956	3.0848	3.1551	4.4035	2.7832		4.1354
H11	2.5965	3.9608	4.4386	2.2195	3.5654	1.1239	2.0998	4.6969	5.5260	4.1354

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.517	O1	C2	H8	115.880
O1	C4	C5	110.714	O1	C4	C6	116.233
C2	O1	C4	105.103	C2	C3	C5	106.200
C2	C3	H9	126.389	C3	C2	H8	132.603
C3	C5	C4	106.466	C3	C5	H10	127.650
C4	C5	H10	125.884	C4	C6	O7	124.169
C4	C6	H11	113.012	C5	C3	H9	127.411
C5	C4	C6	133.053	O7	C6	H11	122.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)