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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-343.369053
Energy at 298.15K	-343.373898
HF Energy	-343.369053
Nuclear repulsion energy	270.899698

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 B3LYP/6-31+G**

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'	3294	3176	0.00	151.70	0.15	0.26
2	A'	3272	3155	0.29	73.53	0.33	0.49
3	A'	3260	3144	1.17	81.03	0.69	0.81
4	A'	2930	2825	98.36	147.07	0.35	0.52
5	A'	1765	1702	394.91	181.02	0.34	0.50
6	A'	1606	1548	11.19	5.99	0.53	0.69
7	A'	1509	1455	49.05	120.36	0.26	0.41
8	A'	1436	1385	41.69	49.75	0.43	0.60
9	A'	1398	1348	0.34	26.98	0.10	0.19
10	A'	1300	1253	50.32	7.31	0.62	0.76
11	A'	1250	1205	2.00	12.70	0.30	0.47
12	A'	1195	1152	8.19	5.50	0.13	0.23
13	A'	1114	1074	9.99	14.89	0.22	0.36
14	A'	1046	1009	43.85	4.83	0.49	0.65
15	A'	949	915	19.03	7.96	0.07	0.14
16	A'	897	865	11.30	7.65	0.74	0.85
17	A'	764	737	66.38	1.69	0.61	0.76
18	A'	501	483	1.00	8.77	0.25	0.40
19	A'	205	198	5.96	1.13	0.68	0.81
20	A"	1003	968	0.16	2.37	0.75	0.86
21	A"	899	867	1.09	0.79	0.75	0.86
22	A"	845	814	5.48	1.36	0.75	0.86
23	A"	776	748	72.49	1.67	0.75	0.86
24	A"	651	628	0.54	1.47	0.75	0.86
25	A"	603	582	8.15	0.18	0.75	0.86
26	A"	293	282	14.74	0.59	0.75	0.86
27	A"	137	132	1.50	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17448.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 16824.2 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 B3LYP/6-31+G**

A	B	C
0.27151	0.06949	0.05533

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.899
C2	-0.535	-1.753
C3	-1.723	-1.071
C4	0.000	0.370
C5	-1.376	0.310
C6	0.901	1.512
O7	2.119	1.455
H8	-0.287	-2.803
H9	-2.712	-1.504
H10	-2.047	1.158
H11	0.368	2.486

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3525	2.2439	1.3691	2.2439	2.4421	2.8493	2.0661	3.2832	3.2851	3.3881
C2	1.3525		1.3698	2.1887	2.2276	3.5666	4.1635	1.0796	2.1919	3.2799	4.3336
C3	2.2439	1.3698		2.2459	1.4241	3.6822	4.5984	2.2501	1.0803	2.2523	4.1260
C4	1.3691	2.1887	2.2459		1.3771	1.4551	2.3812	3.1861	3.2969	2.1935	2.1479
C5	2.2439	2.2276	1.4241	1.3771		2.5748	3.6780	3.2984	2.2536	1.0813	2.7884
C6	2.4421	3.5666	3.6822	1.4551	2.5748		1.2197	4.4762	4.7071	2.9694	1.1100
O7	2.8493	4.1635	4.5984	2.3812	3.6780	1.2197		4.8915	5.6662	4.1771	2.0322
H8	2.0661	1.0796	2.2501	3.1861	3.2984	4.4762	4.8915		2.7515	4.3346	5.3297
H9	3.2832	2.1919	1.0803	3.2969	2.2536	4.7071	5.6662	2.7515		2.7440	5.0409
H10	3.2851	3.2799	2.2523	2.1935	1.0813	2.9694	4.1771	4.3346	2.7440		2.7562
H11	3.3881	4.3336	4.1260	2.1479	2.7884	1.1100	2.0322	5.3297	5.0409	2.7562

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.026	O1	C2	H8	115.865
O1	C4	C5	109.589	O1	C4	C6	119.665
C2	O1	C4	107.060	C2	C3	C5	105.737
C2	C3	H9	126.512	C3	C2	H8	133.109
C3	C5	C4	106.587	C3	C5	H10	127.521
C4	C5	H10	125.892	C4	C6	O7	125.584
C4	C6	H11	113.038	C5	C3	H9	127.751
C5	C4	C6	130.746	O7	C6	H11	121.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.249
2	C	0.101
3	C	-0.191
4	C	0.159
5	C	0.151
6	C	-0.139
7	O	-0.400
8	H	0.154
9	H	0.148
10	H	0.151
11	H	0.115

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

	x	y	z	Total
	-4.395	-1.220	0.000	4.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.255	-3.224	0.000
y	-3.224	-34.281	0.000
z	0.000	0.000	-41.719

Traceless
	x	y	z
x	-7.255	-3.224	0.000
y	-3.224	9.206	0.000
z	0.000	0.000	-1.951

Polar
3z²-r²	-3.903
x²-y²	-10.974
xy	-3.224
xz	0.000
yz	0.000

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

	x	y	z
x	12.050	2.166	0.000
y	2.166	11.640	0.000
z	0.000	0.000	5.430

<r²> (average value of r²) Å²

<r²>	192.298
(<r²>)^1/2	13.867

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-343.370462
Energy at 298.15K	-343.375280
HF Energy	-343.370462
Nuclear repulsion energy	270.047840

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 B3LYP/6-31+G**

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'	3295	3177	0.00	157.56	0.16	0.27
2	A'	3281	3163	0.96	45.64	0.26	0.41
3	A'	3265	3148	0.90	92.19	0.67	0.81
4	A'	2951	2845	85.30	150.70	0.35	0.52
5	A'	1759	1696	322.70	139.67	0.36	0.53
6	A'	1613	1556	71.20	22.54	0.40	0.57
7	A'	1499	1446	124.68	223.22	0.26	0.42
8	A'	1446	1395	2.22	6.44	0.71	0.83
9	A'	1402	1352	12.59	35.62	0.40	0.57
10	A'	1272	1226	28.76	5.63	0.46	0.63
11	A'	1227	1183	3.54	3.09	0.39	0.56
12	A'	1182	1140	16.46	10.27	0.12	0.21
13	A'	1117	1077	26.36	17.53	0.24	0.39
14	A'	1040	1003	38.45	3.52	0.44	0.61
15	A'	963	929	7.28	9.29	0.10	0.18
16	A'	897	865	7.78	6.53	0.73	0.84
17	A'	756	729	76.69	3.74	0.53	0.69
18	A'	497	479	1.08	6.59	0.28	0.44
19	A'	208	201	7.09	0.48	0.39	0.56
20	A"	1012	975	0.08	3.78	0.75	0.86
21	A"	908	876	1.37	1.03	0.75	0.86
22	A"	850	820	7.27	0.64	0.75	0.86
23	A"	774	746	67.03	2.16	0.75	0.86
24	A"	639	616	0.82	0.54	0.75	0.86
25	A"	604	583	10.73	0.24	0.75	0.86
26	A"	251	242	15.21	1.93	0.75	0.86
27	A"	157	151	3.18	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17432.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 16808.4 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 B3LYP/6-31+G**

A	B	C
0.27315	0.06777	0.05430

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.243	-0.301
C2	1.047	-1.640
C3	-0.292	-1.934
C4	0.000	0.290
C5	-0.971	-0.683
C6	-0.037	1.745
O7	-1.069	2.397
H8	1.937	-2.249
H9	-0.730	-2.922
H10	-2.036	-0.502
H11	0.959	2.232

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3535	2.2415	1.3765	2.2477	2.4129	3.5538	2.0685	3.2807	3.2860	2.5488
C2	1.3535		1.3704	2.1950	2.2333	3.5535	4.5581	1.0794	2.1905	3.2863	3.8729
C3	2.2415	1.3704		2.2424	1.4233	3.6871	4.4004	2.2516	1.0805	2.2568	4.3496
C4	1.3765	2.1950	2.2424		1.3748	1.4554	2.3636	3.1937	3.2931	2.1849	2.1662
C5	2.2477	2.2333	1.4233	1.3748		2.6014	3.0821	3.3037	2.2514	1.0803	3.4964
C6	2.4129	3.5535	3.6871	1.4554	2.6014		1.2216	4.4552	4.7173	3.0075	1.1086
O7	3.5538	4.5581	4.4004	2.3636	3.0821	1.2216		5.5347	5.3299	3.0564	2.0349
H8	2.0685	1.0794	2.2516	3.1937	3.3037	4.4552	5.5347		2.7506	4.3410	4.5870
H9	3.2807	2.1905	1.0805	3.2931	2.2514	4.7173	5.3299	2.7506		2.7499	5.4233
H10	3.2860	3.2863	2.2568	2.1849	1.0803	3.0075	3.0564	4.3410	2.7499		4.0554
H11	2.5488	3.8729	4.3496	2.1662	3.4964	1.1086	2.0349	4.5870	5.4233	4.0554

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.749	O1	C2	H8	116.018
O1	C4	C5	109.565	O1	C4	C6	116.847
C2	O1	C4	107.033	C2	C3	C5	106.132
C2	C3	H9	126.289	C3	C2	H8	133.233
C3	C5	C4	106.521	C3	C5	H10	128.172
C4	C5	H10	125.307	C4	C6	O7	123.756
C4	C6	H11	114.642	C5	C3	H9	127.578
C5	C4	C6	133.588	O7	C6	H11	121.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.257
2	C	0.074
3	C	-0.161
4	C	-0.047
5	C	0.226
6	C	0.001
7	O	-0.427
8	H	0.153
9	H	0.148
10	H	0.166
11	H	0.125

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

	x	y	z	Total
	1.502	-3.580	0.000	3.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.318	4.474	0.000
y	4.474	-41.235	0.000
z	0.000	0.000	-41.652

Traceless
	x	y	z
x	2.126	4.474	0.000
y	4.474	-0.751	0.000
z	0.000	0.000	-1.375

Polar
3z²-r²	-2.750
x²-y²	1.918
xy	4.474
xz	0.000
yz	0.000

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

	x	y	z
x	9.790	-1.256	0.000
y	-1.256	13.788	0.000
z	0.000	0.000	5.372

<r²> (average value of r²) Å²

<r²>	194.734
(<r²>)^1/2	13.955

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)