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/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.083337
Energy at 298.15K	-343.088179
HF Energy	-342.723407
Nuclear repulsion energy	270.298528

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/aug-cc-pVDZ

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'	3307	3181	0.09	158.97	0.12	0.21
2	A'	3286	3160	0.31	64.42	0.30	0.46
3	A'	3274	3149	0.99	78.42	0.69	0.82
4	A'	2950	2837	90.28	149.08	0.30	0.46
5	A'	1727	1661	355.86	201.12	0.31	0.48
6	A'	1594	1533	9.57	3.56	0.54	0.70
7	A'	1507	1450	42.89	127.54	0.24	0.38
8	A'	1425	1371	34.84	44.52	0.43	0.60
9	A'	1383	1330	0.09	28.93	0.11	0.20
10	A'	1304	1254	42.71	7.65	0.51	0.68
11	A'	1238	1190	1.68	11.15	0.25	0.39
12	A'	1182	1137	9.43	5.95	0.10	0.18
13	A'	1100	1058	7.51	14.29	0.24	0.38
14	A'	1037	998	42.80	5.34	0.39	0.56
15	A'	939	903	17.48	8.65	0.07	0.14
16	A'	893	859	10.30	6.22	0.73	0.85
17	A'	761	732	63.03	1.64	0.67	0.80
18	A'	498	479	1.02	9.02	0.21	0.34
19	A'	203	196	5.90	0.99	0.66	0.80
20	A"	999	961	0.11	1.06	0.75	0.86
21	A"	875	841	1.99	0.52	0.75	0.86
22	A"	829	797	4.21	1.14	0.75	0.86
23	A"	767	737	67.88	1.41	0.75	0.86
24	A"	649	624	0.25	0.79	0.75	0.86
25	A"	604	581	8.32	0.16	0.75	0.86
26	A"	295	284	13.80	0.37	0.75	0.86
27	A"	134	129	1.50	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17379.4 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 16715.5 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/aug-cc-pVDZ

A	B	C
0.26990	0.06929	0.05514

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.519	-0.899
C2	-0.534	-1.756
C3	-1.727	-1.073
C4	0.000	0.370
C5	-1.380	0.311
C6	0.901	1.515
O7	2.122	1.457
H8	-0.286	-2.811
H9	-2.718	-1.512
H10	-2.050	1.165
H11	0.365	2.491

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3576	2.2521	1.3706	2.2515	2.4447	2.8498	2.0740	3.2946	3.2954	3.3933
C2	1.3576		1.3740	2.1916	2.2336	3.5725	4.1688	1.0838	2.1978	3.2909	4.3409
C3	2.2521	1.3740		2.2500	1.4274	3.6887	4.6058	2.2574	1.0845	2.2614	4.1324
C4	1.3706	2.1916	2.2500		1.3809	1.4579	2.3844	3.1931	3.3059	2.1992	2.1524
C5	2.2515	2.2336	1.4274	1.3809		2.5791	3.6842	3.3084	2.2619	1.0854	2.7916
C6	2.4447	3.5725	3.6887	1.4579	2.5791		1.2221	4.4861	4.7187	2.9722	1.1129
O7	2.8498	4.1688	4.6058	2.3844	3.6842	1.2221		4.9001	5.6783	4.1824	2.0385
H8	2.0740	1.0838	2.2574	3.1931	3.3084	4.4861	4.9001		2.7580	4.3498	5.3413
H9	3.2946	2.1978	1.0845	3.3059	2.2619	4.7187	5.6783	2.7580		2.7588	5.0525
H10	3.2954	3.2909	2.2614	2.1992	1.0854	2.9722	4.1824	4.3498	2.7588		2.7553
H11	3.3933	4.3409	4.1324	2.1524	2.7916	1.1129	2.0385	5.3413	5.0525	2.7553

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.065	O1	C2	H8	115.871
O1	C4	C5	109.830	O1	C4	C6	119.578
C2	O1	C4	106.898	C2	C3	C5	105.730
C2	C3	H9	126.350	C3	C2	H8	133.063
C3	C5	C4	106.477	C3	C5	H10	127.773
C4	C5	H10	125.751	C4	C6	O7	125.439
C4	C6	H11	113.017	C5	C3	H9	127.920
C5	C4	C6	130.592	O7	C6	H11	121.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.084163
Energy at 298.15K	-343.088966
HF Energy	-342.724152
Nuclear repulsion energy	269.458406

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/aug-cc-pVDZ

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'	3307	3181	0.03	166.52	0.12	0.22
2	A'	3293	3167	1.35	41.95	0.24	0.39
3	A'	3278	3152	0.59	84.47	0.71	0.83
4	A'	2971	2857	80.67	155.00	0.29	0.46
5	A'	1718	1653	280.27	152.82	0.34	0.51
6	A'	1606	1544	77.37	31.81	0.35	0.52
7	A'	1500	1442	102.74	232.12	0.25	0.39
8	A'	1433	1378	1.07	5.59	0.54	0.70
9	A'	1391	1338	13.28	38.16	0.37	0.54
10	A'	1263	1215	25.56	5.02	0.26	0.42
11	A'	1220	1174	2.57	3.84	0.48	0.65
12	A'	1172	1127	11.02	12.35	0.10	0.18
13	A'	1105	1063	23.12	16.56	0.27	0.43
14	A'	1031	991	39.12	3.61	0.34	0.51
15	A'	953	917	8.19	9.79	0.10	0.19
16	A'	893	859	6.66	5.03	0.73	0.84
17	A'	753	724	72.96	3.07	0.58	0.73
18	A'	493	474	0.92	6.67	0.23	0.38
19	A'	205	198	7.04	0.36	0.28	0.43
20	A"	1007	968	0.10	1.75	0.75	0.86
21	A"	881	848	1.52	0.60	0.75	0.86
22	A"	830	798	6.97	0.60	0.75	0.86
23	A"	763	734	63.38	1.90	0.75	0.86
24	A"	636	611	0.57	0.41	0.75	0.86
25	A"	605	582	10.29	0.19	0.75	0.86
26	A"	248	238	14.18	1.65	0.75	0.86
27	A"	154	148	3.11	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17353.7 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 16690.8 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/aug-cc-pVDZ

A	B	C
0.27126	0.06761	0.05412

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.296
C2	1.053	-1.639
C3	-0.289	-1.938
C4	0.000	0.290
C5	-0.974	-0.687
C6	-0.040	1.748
O7	-1.078	2.396
H8	1.948	-2.250
H9	-0.723	-2.932
H10	-2.043	-0.504
H11	0.956	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3573	2.2490	1.3783	2.2554	2.4153	3.5576	2.0755	3.2913	3.2969	2.5526
C2	1.3573		1.3749	2.1976	2.2394	3.5588	4.5635	1.0836	2.1968	3.2972	3.8804
C3	2.2490	1.3749		2.2462	1.4263	3.6939	4.4053	2.2590	1.0847	2.2652	4.3596
C4	1.3783	2.1976	2.2462		1.3787	1.4585	2.3663	3.2006	3.3017	2.1914	2.1723
C5	2.2554	2.2394	1.4263	1.3787		2.6070	3.0845	3.3137	2.2593	1.0845	3.5057
C6	2.4153	3.5588	3.6939	1.4585	2.6070		1.2240	4.4644	4.7291	3.0133	1.1115
O7	3.5576	4.5635	4.4053	2.3663	3.0845	1.2240		5.5446	5.3399	3.0564	2.0405
H8	2.0755	1.0836	2.2590	3.2006	3.3137	4.4644	5.5446		2.7572	4.3560	4.5979
H9	3.2913	2.1968	1.0847	3.3017	2.2593	4.7291	5.3399	2.7572		2.7633	5.4378
H10	3.2969	3.2972	2.2652	2.1914	1.0845	3.0133	3.0564	4.3560	2.7633		4.0650
H11	2.5526	3.8804	4.3596	2.1723	3.5057	1.1115	2.0405	4.5979	5.4378	4.0650

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.794	O1	C2	H8	116.038
O1	C4	C5	109.783	O1	C4	C6	116.710
C2	O1	C4	106.892	C2	C3	C5	106.134
C2	C3	H9	126.136	C3	C2	H8	133.168
C3	C5	C4	106.396	C3	C5	H10	128.371
C4	C5	H10	125.233	C4	C6	O7	123.568
C4	C6	H11	114.729	C5	C3	H9	127.730
C5	C4	C6	133.507	O7	C6	H11	121.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)