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 B2PLYP=FULL/6-311G**

	hartrees
Energy at 0K	-343.157814
Energy at 298.15K	-343.162665
HF Energy	-342.762597
Nuclear repulsion energy	271.553730

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 B2PLYP=FULL/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'	3301	3301	0.05	148.14	0.15	0.26
2	A'	3280	3280	0.14	62.79	0.37	0.54
3	A'	3268	3268	1.38	78.37	0.68	0.81
4	A'	2928	2928	118.55	151.54	0.31	0.47
5	A'	1761	1761	286.30	130.32	0.33	0.50
6	A'	1603	1603	7.77	6.51	0.45	0.62
7	A'	1512	1512	42.99	92.47	0.32	0.48
8	A'	1434	1434	37.94	50.27	0.37	0.54
9	A'	1404	1404	0.09	19.75	0.12	0.22
10	A'	1304	1304	47.32	6.46	0.42	0.59
11	A'	1250	1250	2.16	9.05	0.39	0.56
12	A'	1196	1196	10.30	4.92	0.13	0.22
13	A'	1111	1111	7.91	10.84	0.37	0.54
14	A'	1046	1046	41.27	4.90	0.33	0.50
15	A'	950	950	18.01	5.92	0.11	0.21
16	A'	902	902	8.91	7.21	0.73	0.84
17	A'	768	768	68.08	1.72	0.75	0.86
18	A'	500	500	0.98	7.65	0.31	0.47
19	A'	201	201	5.25	1.03	0.67	0.80
20	A"	1016	1016	0.00	3.87	0.75	0.86
21	A"	879	879	0.79	1.02	0.75	0.86
22	A"	839	839	7.13	0.05	0.75	0.86
23	A"	775	775	65.52	0.13	0.75	0.86
24	A"	653	653	1.81	2.19	0.75	0.86
25	A"	602	602	6.78	0.13	0.75	0.86
26	A"	292	292	12.75	0.60	0.75	0.86
27	A"	134	134	1.19	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17453.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17453.5 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 B2PLYP=FULL/6-311G**

A	B	C
0.27230	0.06993	0.05564

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

Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.898
C2	-0.546	-1.743
C3	-1.727	-1.056
C4	0.000	0.369
C5	-1.372	0.322
C6	0.914	1.504
O7	2.124	1.429
H8	-0.304	-2.792
H9	-2.717	-1.483
H10	-2.035	1.173
H11	0.385	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3516	2.2421	1.3648	2.2420	2.4357	2.8322	2.0614	3.2783	3.2799	3.3788
C2	1.3516		1.3666	2.1807	2.2236	3.5597	4.1458	1.0768	2.1861	3.2736	4.3229
C3	2.2421	1.3666		2.2390	1.4227	3.6782	4.5834	2.2449	1.0774	2.2498	4.1180
C4	1.3648	2.1807	2.2390		1.3731	1.4574	2.3739	3.1751	3.2876	2.1879	2.1451
C5	2.2420	2.2236	1.4227	1.3731		2.5736	3.6673	3.2918	2.2504	1.0785	2.7824
C6	2.4357	3.5597	3.6782	1.4574	2.5736		1.2125	4.4653	4.7012	2.9670	1.1088
O7	2.8322	4.1458	4.5834	2.3739	3.6673	1.2125		4.8695	5.6488	4.1665	2.0309
H8	2.0614	1.0768	2.2449	3.1751	3.2918	4.4653	4.8695		2.7446	4.3260	5.3157
H9	3.2783	2.1861	1.0774	3.2876	2.2504	4.7012	5.6488	2.7446		2.7419	5.0316
H10	3.2799	3.2736	2.2498	2.1879	1.0785	2.9670	4.1665	4.3260	2.7419		2.7499
H11	3.3788	4.3229	4.1180	2.1451	2.7824	1.1088	2.0309	5.3157	5.0316	2.7499

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.145	O1	C2	H8	115.715
O1	C4	C5	109.944	O1	C4	C6	119.279
C2	O1	C4	106.790	C2	C3	C5	105.710
C2	C3	H9	126.478	C3	C2	H8	133.139
C3	C5	C4	106.410	C3	C5	H10	127.649
C4	C5	H10	125.941	C4	C6	O7	125.276
C4	C6	H11	112.714	C5	C3	H9	127.812
C5	C4	C6	130.777	O7	C6	H11	122.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-311G**

	hartrees
Energy at 0K	-343.159589
Energy at 298.15K	-343.164428
HF Energy	-342.764494
Nuclear repulsion energy	270.724826

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 B2PLYP=FULL/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'	3302	3302	0.08	155.18	0.16	0.27
2	A'	3287	3287	0.53	37.57	0.28	0.44
3	A'	3273	3273	0.91	88.23	0.71	0.83
4	A'	2953	2953	107.37	161.11	0.31	0.48
5	A'	1754	1754	230.79	96.90	0.36	0.53
6	A'	1611	1611	60.39	29.75	0.34	0.51
7	A'	1502	1502	102.52	178.05	0.29	0.45
8	A'	1449	1449	2.78	5.90	0.73	0.85
9	A'	1403	1403	12.46	32.80	0.38	0.55
10	A'	1271	1271	29.43	4.24	0.37	0.55
11	A'	1237	1237	3.30	2.94	0.38	0.55
12	A'	1185	1185	12.98	8.16	0.12	0.22
13	A'	1114	1114	20.46	13.35	0.40	0.57
14	A'	1039	1039	39.14	3.20	0.29	0.45
15	A'	965	965	7.42	5.71	0.14	0.25
16	A'	902	902	6.11	6.32	0.75	0.86
17	A'	760	760	74.55	2.66	0.70	0.82
18	A'	497	497	0.85	6.25	0.37	0.54
19	A'	205	205	6.84	0.34	0.41	0.58
20	A"	1024	1024	0.05	5.19	0.75	0.86
21	A"	887	887	1.48	1.10	0.75	0.86
22	A"	845	845	9.14	0.01	0.75	0.86
23	A"	772	772	60.65	0.21	0.75	0.86
24	A"	642	642	1.80	1.07	0.75	0.86
25	A"	604	604	9.29	0.27	0.75	0.86
26	A"	254	254	13.70	1.77	0.75	0.86
27	A"	158	158	2.28	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17445.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17445.6 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 B2PLYP=FULL/6-311G**

A	B	C
0.27374	0.06823	0.05462

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

Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.253	-0.268
C2	1.085	-1.610
C3	-0.244	-1.934
C4	0.000	0.288
C5	-0.950	-0.701
C6	-0.084	1.743
O7	-1.134	2.354
H8	1.988	-2.196
H9	-0.656	-2.930
H10	-2.016	-0.539
H11	0.897	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3525	2.2398	1.3703	2.2450	2.4147	3.5453	2.0637	3.2758	3.2794	2.5475
C2	1.3525		1.3674	2.1857	2.2287	3.5507	4.5422	1.0767	2.1850	3.2800	3.8691
C3	2.2398	1.3674		2.2356	1.4218	3.6808	4.3796	2.2466	1.0776	2.2555	4.3418
C4	1.3703	2.1857	2.2356		1.3711	1.4576	2.3567	3.1813	3.2839	2.1784	2.1620
C5	2.2450	2.2287	1.4218	1.3711		2.5925	3.0598	3.2966	2.2484	1.0776	3.4853
C6	2.4147	3.5507	3.6808	1.4576	2.5925		1.2145	4.4509	4.7076	2.9893	1.1070
O7	3.5453	4.5422	4.3796	2.3567	3.0598	1.2145		5.5179	5.3050	3.0237	2.0337
H8	2.0637	1.0767	2.2466	3.1813	3.2966	4.4509	5.5179		2.7440	4.3327	4.5827
H9	3.2758	2.1850	1.0776	3.2839	2.2484	4.7076	5.3050	2.7440		2.7502	5.4124
H10	3.2794	3.2800	2.2555	2.1784	1.0776	2.9893	3.0237	4.3327	2.7502		4.0358
H11	2.5475	3.8691	4.3418	2.1620	3.4853	1.1070	2.0337	4.5827	5.4124	4.0358

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.872	O1	C2	H8	115.865
O1	C4	C5	109.951	O1	C4	C6	117.236
C2	O1	C4	106.782	C2	C3	C5	106.064
C2	C3	H9	126.265	C3	C2	H8	133.263
C3	C5	C4	106.331	C3	C5	H10	128.439
C4	C5	H10	125.230	C4	C6	O7	123.506
C4	C6	H11	114.225	C5	C3	H9	127.672
C5	C4	C6	132.813	O7	C6	H11	122.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)