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/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.080375
Energy at 298.15K	-343.085226
HF Energy	-342.725059
Nuclear repulsion energy	270.264149

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/daug-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'	3304	3304	0.09	158.41	0.12	0.21
2	A'	3283	3283	0.32	65.56	0.30	0.46
3	A'	3271	3271	1.02	78.54	0.68	0.81
4	A'	2946	2946	90.87	149.05	0.30	0.46
5	A'	1726	1726	356.61	200.04	0.31	0.47
6	A'	1593	1593	9.65	3.61	0.54	0.70
7	A'	1506	1506	42.88	128.96	0.24	0.38
8	A'	1425	1425	34.62	44.31	0.43	0.60
9	A'	1383	1383	0.11	31.32	0.11	0.20
10	A'	1303	1303	42.57	7.57	0.52	0.68
11	A'	1238	1238	1.74	11.31	0.25	0.40
12	A'	1181	1181	9.32	6.24	0.09	0.17
13	A'	1100	1100	7.08	14.34	0.23	0.37
14	A'	1038	1038	42.49	5.45	0.39	0.56
15	A'	938	938	17.59	8.80	0.08	0.14
16	A'	893	893	10.33	6.07	0.73	0.84
17	A'	761	761	62.89	1.60	0.66	0.80
18	A'	498	498	0.99	9.03	0.20	0.33
19	A'	202	202	5.83	0.93	0.65	0.79
20	A"	999	999	0.12	1.11	0.75	0.86
21	A"	889	889	1.05	0.48	0.75	0.86
22	A"	835	835	4.32	1.11	0.75	0.86
23	A"	769	769	68.58	1.45	0.75	0.86
24	A"	650	650	0.41	0.82	0.75	0.86
25	A"	604	604	7.50	0.17	0.75	0.86
26	A"	294	294	13.72	0.37	0.75	0.86
27	A"	134	134	1.41	1.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17380.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17380.1 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/daug-cc-pVDZ

A	B	C
0.26982	0.06927	0.05512

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.520	-0.899
C2	-0.533	-1.757
C3	-1.726	-1.075
C4	0.000	0.369
C5	-1.380	0.310
C6	0.900	1.517
O7	2.120	1.460
H8	-0.283	-2.811
H9	-2.717	-1.514
H10	-2.051	1.163
H11	0.362	2.491

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3579	2.2523	1.3707	2.2520	2.4457	2.8509	2.0738	3.2944	3.2955	3.3934
C2	1.3579		1.3742	2.1921	2.2344	3.5737	4.1701	1.0831	2.1976	3.2910	4.3409
C3	2.2523	1.3742		2.2503	1.4279	3.6892	4.6064	2.2572	1.0839	2.2611	4.1316
C4	1.3707	2.1921	2.2503		1.3811	1.4583	2.3845	3.1930	3.3055	2.1993	2.1520
C5	2.2520	2.2344	1.4279	1.3811		2.5792	3.6842	3.3086	2.2616	1.0849	2.7904
C6	2.4457	3.5737	3.6892	1.4583	2.5792		1.2220	4.4868	4.7185	2.9721	1.1125
O7	2.8509	4.1701	4.6064	2.3845	3.6842	1.2220		4.9011	5.6782	4.1822	2.0385
H8	2.0738	1.0831	2.2572	3.1930	3.3086	4.4868	4.9011		2.7578	4.3493	5.3409
H9	3.2944	2.1976	1.0839	3.3055	2.2616	4.7185	5.6782	2.7578		2.7579	5.0510
H10	3.2955	3.2910	2.2611	2.1993	1.0849	2.9721	4.1822	4.3493	2.7579		2.7542
H11	3.3934	4.3409	4.1316	2.1520	2.7904	1.1125	2.0385	5.3409	5.0510	2.7542

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.048	O1	C2	H8	115.873
O1	C4	C5	109.843	O1	C4	C6	119.623
C2	O1	C4	106.905	C2	C3	C5	105.747
C2	C3	H9	126.357	C3	C2	H8	133.079
C3	C5	C4	106.457	C3	C5	H10	127.755
C4	C5	H10	125.788	C4	C6	O7	125.425
C4	C6	H11	112.982	C5	C3	H9	127.896
C5	C4	C6	130.534	O7	C6	H11	121.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.653
2	C	0.848
3	C	1.257
4	C	2.052
5	C	0.306
6	C	0.637
7	O	-0.671
8	H	-0.934
9	H	-1.028
10	H	-1.098
11	H	-0.717

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.154	-1.162	0.000	4.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.112	-3.136	0.013
y	-3.136	-34.684	0.003
z	0.013	0.003	-41.981

Traceless
	x	y	z
x	-6.779	-3.136	0.013
y	-3.136	8.862	0.003
z	0.013	0.003	-2.083

Polar
3z²-r²	-4.166
x²-y²	-10.428
xy	-3.136
xz	0.013
yz	0.003

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.344	2.206	-0.003
y	2.206	12.341	-0.001
z	-0.003	-0.001	6.144

<r²> (average value of r²) Å²

<r²>	193.066
(<r²>)^1/2	13.895

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.081200
Energy at 298.15K	-343.086012
HF Energy	-342.725787
Nuclear repulsion energy	269.423162

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/daug-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'	3305	3305	0.04	161.85	0.13	0.22
2	A'	3290	3290	1.32	43.55	0.23	0.37
3	A'	3275	3275	0.63	82.86	0.70	0.82
4	A'	2969	2969	81.26	155.43	0.30	0.46
5	A'	1717	1717	280.13	153.39	0.33	0.50
6	A'	1604	1604	77.19	31.10	0.35	0.51
7	A'	1498	1498	103.43	236.18	0.25	0.39
8	A'	1433	1433	1.09	5.60	0.50	0.67
9	A'	1390	1390	12.76	37.93	0.36	0.53
10	A'	1264	1264	26.00	5.28	0.28	0.44
11	A'	1220	1220	2.86	3.78	0.47	0.64
12	A'	1171	1171	10.87	12.85	0.09	0.17
13	A'	1104	1104	22.51	16.40	0.27	0.43
14	A'	1031	1031	39.00	3.82	0.35	0.51
15	A'	952	952	8.37	10.23	0.10	0.19
16	A'	893	893	6.51	4.91	0.73	0.84
17	A'	752	752	72.76	2.98	0.57	0.72
18	A'	492	492	0.90	6.65	0.23	0.37
19	A'	204	204	6.92	0.37	0.25	0.40
20	A"	1007	1007	0.09	1.85	0.75	0.86
21	A"	897	897	1.23	0.60	0.75	0.86
22	A"	838	838	8.10	0.56	0.75	0.86
23	A"	765	765	62.33	1.98	0.75	0.86
24	A"	637	637	0.73	0.38	0.75	0.86
25	A"	604	604	9.53	0.23	0.75	0.86
26	A"	246	246	14.15	1.63	0.75	0.86
27	A"	154	154	2.90	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17355.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17355.3 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/daug-cc-pVDZ

A	B	C
0.27118	0.06759	0.05411

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

Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.295
C2	1.055	-1.639
C3	-0.287	-1.938
C4	0.000	0.290
C5	-0.973	-0.687
C6	-0.042	1.748
O7	-1.081	2.395
H8	1.950	-2.248
H9	-0.721	-2.932
H10	-2.042	-0.506
H11	0.954	2.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3577	2.2492	1.3784	2.2558	2.4162	3.5581	2.0754	3.2912	3.2969	2.5540
C2	1.3577		1.3751	2.1982	2.2400	3.5600	4.5642	1.0830	2.1967	3.2974	3.8822
C3	2.2492	1.3751		2.2466	1.4267	3.6948	4.4054	2.2588	1.0841	2.2650	4.3607
C4	1.3784	2.1982	2.2466		1.3790	1.4591	2.3664	3.2006	3.3015	2.1914	2.1727
C5	2.2558	2.2400	1.4267	1.3790		2.6077	3.0842	3.3138	2.2588	1.0840	3.5062
C6	2.4162	3.5600	3.6948	1.4591	2.6077		1.2240	4.4651	4.7293	3.0137	1.1109
O7	3.5581	4.5642	4.4054	2.3664	3.0842	1.2240		5.5447	5.3392	3.0560	2.0400
H8	2.0754	1.0830	2.2588	3.2006	3.3138	4.4651	5.5447		2.7571	4.3556	4.5994
H9	3.2912	2.1967	1.0841	3.3015	2.2588	4.7293	5.3392	2.7571		2.7625	5.4383
H10	3.2969	3.2974	2.2650	2.1914	1.0840	3.0137	3.0560	4.3556	2.7625		4.0650
H11	2.5540	3.8822	4.3607	2.1727	3.5062	1.1109	2.0400	4.5994	5.4383	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	110.776	O1	C2	H8	116.041
O1	C4	C5	109.784	O1	C4	C6	116.728
C2	O1	C4	106.905	C2	C3	C5	106.148
C2	C3	H9	126.153	C3	C2	H8	133.182
C3	C5	C4	106.386	C3	C5	H10	128.365
C4	C5	H10	125.248	C4	C6	O7	123.528
C4	C6	H11	114.764	C5	C3	H9	127.699
C5	C4	C6	133.488	O7	C6	H11	121.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.319
2	C	1.217
3	C	1.517
4	C	0.988
5	C	-0.064
6	C	1.099
7	O	-0.642
8	H	-0.950
9	H	-0.959
10	H	-0.989
11	H	-0.897

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.483	-3.325	0.000	3.641
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.473	4.295	0.002
y	4.295	-41.244	0.010
z	0.002	0.010	-41.941

Traceless
	x	y	z
x	2.119	4.295	0.002
y	4.295	-0.537	0.010
z	0.002	0.010	-1.582

Polar
3z²-r²	-3.165
x²-y²	1.771
xy	4.295
xz	0.002
yz	0.010

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.225	-1.245	0.000
y	-1.245	14.372	-0.003
z	0.000	-0.003	6.096

<r²> (average value of r²) Å²

<r²>	195.461
(<r²>)^1/2	13.981

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/daug-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/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)