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=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.261557
Energy at 298.15K
HF Energy	-342.815238
Nuclear repulsion energy	272.050531

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=FULLultrafine/Def2TZVPP

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	0.02	154.87	0.12	0.21
2	A'	3283	3283	0.29	57.92	0.36	0.53
3	A'	3271	3271	0.90	74.09	0.66	0.79
4	A'	2938	2938	95.19	139.99	0.29	0.45
5	A'	1744	1744	319.81	158.68	0.32	0.48
6	A'	1600	1600	8.61	5.41	0.50	0.67
7	A'	1510	1510	41.61	99.37	0.27	0.43
8	A'	1435	1435	39.96	51.58	0.38	0.55
9	A'	1403	1403	0.31	28.50	0.12	0.22
10	A'	1304	1304	45.67	6.07	0.51	0.67
11	A'	1254	1254	2.49	10.72	0.31	0.47
12	A'	1194	1194	9.58	5.94	0.11	0.20
13	A'	1112	1112	6.83	12.13	0.29	0.45
14	A'	1047	1047	41.68	5.47	0.38	0.55
15	A'	948	948	17.78	7.04	0.07	0.13
16	A'	902	902	10.66	7.12	0.72	0.84
17	A'	769	769	66.23	1.83	0.73	0.84
18	A'	501	501	0.97	8.23	0.26	0.41
19	A'	204	204	5.80	1.03	0.65	0.79
20	A"	1014	1014	0.19	1.84	0.75	0.86
21	A"	911	911	0.86	1.04	0.75	0.86
22	A"	857	857	6.19	0.31	0.75	0.86
23	A"	787	787	66.42	0.42	0.75	0.86
24	A"	660	660	0.36	1.07	0.75	0.86
25	A"	614	614	7.56	0.22	0.75	0.86
26	A"	296	296	13.15	0.41	0.75	0.86
27	A"	135	135	1.48	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17496.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17496.4 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=FULLultrafine/Def2TZVPP

A	B	C
0.27370	0.07011	0.05581

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.896
C2	-0.536	-1.745
C3	-1.717	-1.065
C4	0.000	0.367
C5	-1.369	0.311
C6	0.899	1.506
O7	2.110	1.447
H8	-0.293	-2.791
H9	-2.700	-1.496
H10	-2.033	1.157
H11	0.366	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3500	2.2370	1.3633	2.2367	2.4331	2.8348	2.0596	3.2699	3.2712	3.3731
C2	1.3500		1.3630	2.1785	2.2186	3.5538	4.1457	1.0737	2.1792	3.2654	4.3141
C3	2.2370	1.3630		2.2350	1.4190	3.6677	4.5772	2.2377	1.0741	2.2439	4.1060
C4	1.3633	2.1785	2.2350		1.3701	1.4516	2.3704	3.1712	3.2803	2.1809	2.1387
C5	2.2367	2.2186	1.4190	1.3701		2.5637	3.6597	3.2834	2.2443	1.0751	2.7728
C6	2.4331	3.5538	3.6677	1.4516	2.5637		1.2124	4.4596	4.6870	2.9525	1.1044
O7	2.8348	4.1457	4.5772	2.3704	3.6597	1.2124		4.8717	5.6390	4.1529	2.0236
H8	2.0596	1.0737	2.2377	3.1712	3.2834	4.4596	4.8717		2.7339	4.3143	5.3059
H9	3.2699	2.1792	1.0741	3.2803	2.2443	4.6870	5.6390	2.7339		2.7353	5.0161
H10	3.2712	3.2654	2.2439	2.1809	1.0751	2.9525	4.1529	4.3143	2.7353		2.7367
H11	3.3731	4.3141	4.1060	2.1387	2.7728	1.1044	2.0236	5.3059	5.0161	2.7367

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.085	O1	C2	H8	115.909
O1	C4	C5	109.827	O1	C4	C6	119.580
C2	O1	C4	106.819	C2	C3	C5	105.764
C2	C3	H9	126.396	C3	C2	H8	133.006
C3	C5	C4	106.505	C3	C5	H10	127.696
C4	C5	H10	125.799	C4	C6	O7	125.455
C4	C6	H11	112.892	C5	C3	H9	127.840
C5	C4	C6	130.592	O7	C6	H11	121.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.262478
Energy at 298.15K
HF Energy	-342.816098
Nuclear repulsion energy	271.196592

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=FULLultrafine/Def2TZVPP

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'	3303	3303	0.02	162.15	0.12	0.22
2	A'	3289	3289	1.18	35.43	0.27	0.43
3	A'	3276	3276	0.56	80.93	0.72	0.84
4	A'	2957	2957	85.93	146.97	0.29	0.45
5	A'	1738	1738	253.73	118.62	0.34	0.51
6	A'	1608	1608	65.22	28.33	0.35	0.52
7	A'	1500	1500	109.93	201.57	0.27	0.42
8	A'	1449	1449	2.00	4.79	0.68	0.81
9	A'	1405	1405	13.54	39.63	0.36	0.53
10	A'	1276	1276	27.59	4.69	0.37	0.54
11	A'	1232	1232	3.88	3.31	0.31	0.47
12	A'	1184	1184	12.21	11.34	0.11	0.20
13	A'	1115	1115	21.07	14.58	0.34	0.51
14	A'	1040	1040	38.09	4.12	0.35	0.51
15	A'	963	963	8.26	7.60	0.10	0.19
16	A'	902	902	6.87	5.94	0.75	0.86
17	A'	759	759	75.52	3.00	0.66	0.80
18	A'	497	497	0.72	6.32	0.29	0.45
19	A'	207	207	6.81	0.38	0.38	0.55
20	A"	1022	1022	0.09	2.85	0.75	0.86
21	A"	919	919	1.15	0.85	0.75	0.86
22	A"	862	862	8.12	0.09	0.75	0.86
23	A"	784	784	62.04	0.64	0.75	0.86
24	A"	649	649	0.56	0.45	0.75	0.86
25	A"	615	615	9.71	0.26	0.75	0.86
26	A"	252	252	13.28	1.53	0.75	0.86
27	A"	156	156	3.01	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17479.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17479.2 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=FULLultrafine/Def2TZVPP

A	B	C
0.27535	0.06836	0.05476

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.293
C2	1.048	-1.630
C3	-0.283	-1.926
C4	0.000	0.287
C5	-0.965	-0.683
C6	-0.045	1.739
O7	-1.075	2.381
H8	1.935	-2.234
H9	-0.714	-2.911
H10	-2.024	-0.504
H11	0.944	2.226

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3500	2.2340	1.3703	2.2401	2.4051	3.5386	2.0612	3.2668	3.2720	2.5371
C2	1.3500		1.3639	2.1843	2.2241	3.5412	4.5383	1.0736	2.1782	3.2716	3.8572
C3	2.2340	1.3639		2.2314	1.4179	3.6729	4.3801	2.2395	1.0743	2.2479	4.3303
C4	1.3703	2.1843	2.2314		1.3680	1.4525	2.3544	3.1783	3.2763	2.1731	2.1569
C5	2.2401	2.2241	1.4179	1.3680		2.5904	3.0665	3.2886	2.2418	1.0743	3.4796
C6	2.4051	3.5412	3.6729	1.4525	2.5904		1.2142	4.4393	4.6972	2.9910	1.1030
O7	3.5386	4.5383	4.3801	2.3544	3.0665	1.2142		5.5107	5.3045	3.0376	2.0255
H8	2.0612	1.0736	2.2395	3.1783	3.2886	4.4393	5.5107		2.7336	4.3205	4.5694
H9	3.2668	2.1782	1.0743	3.2763	2.2418	4.6972	5.3045	2.7336		2.7402	5.3978
H10	3.2720	3.2716	2.2479	2.1731	1.0743	2.9910	3.0376	4.3205	2.7402		4.0330
H11	2.5371	3.8572	4.3303	2.1569	3.4796	1.1030	2.0255	4.5694	5.3978	4.0330

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.804	O1	C2	H8	116.062
O1	C4	C5	109.782	O1	C4	C6	116.842
C2	O1	C4	106.828	C2	C3	C5	106.152
C2	C3	H9	126.190	C3	C2	H8	133.134
C3	C5	C4	106.434	C3	C5	H10	128.308
C4	C5	H10	125.258	C4	C6	O7	123.745
C4	C6	H11	114.448	C5	C3	H9	127.658
C5	C4	C6	133.376	O7	C6	H11	121.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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=FULLultrafine/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)