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 B97D3/6-31G*

	hartrees
Energy at 0K	-343.133016
Energy at 298.15K	-343.137715
HF Energy	-343.133016
Nuclear repulsion energy	269.734232

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 B97D3/6-31G*

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'	3244	3180	1.88	158.39	0.14	0.24
2	A'	3222	3159	2.08	66.52	0.32	0.49
3	A'	3211	3148	2.50	88.55	0.72	0.84
4	A'	2822	2766	145.22	137.01	0.33	0.50
5	A'	1732	1698	289.17	103.42	0.33	0.50
6	A'	1573	1542	6.73	2.26	0.57	0.72
7	A'	1485	1456	43.84	71.30	0.36	0.52
8	A'	1412	1384	32.48	32.97	0.41	0.58
9	A'	1380	1353	0.29	15.50	0.12	0.22
10	A'	1276	1251	40.30	6.29	0.51	0.67
11	A'	1225	1201	0.87	6.87	0.38	0.55
12	A'	1168	1145	3.69	2.99	0.19	0.32
13	A'	1094	1072	9.68	10.02	0.27	0.43
14	A'	1034	1014	36.80	2.43	0.43	0.60
15	A'	920	902	17.37	8.55	0.14	0.24
16	A'	887	870	10.47	6.68	0.73	0.84
17	A'	754	739	59.27	2.43	0.50	0.67
18	A'	494	484	0.80	9.52	0.33	0.50
19	A'	198	194	4.55	0.94	0.68	0.81
20	A"	973	954	0.03	5.91	0.75	0.86
21	A"	852	835	0.91	1.16	0.75	0.86
22	A"	796	781	9.99	0.45	0.75	0.86
23	A"	745	730	47.44	0.72	0.75	0.86
24	A"	634	622	1.32	3.16	0.75	0.86
25	A"	591	579	6.18	0.19	0.75	0.86
26	A"	288	282	9.51	0.68	0.75	0.86
27	A"	134	131	0.95	1.89	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17071.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16736.6 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 B97D3/6-31G*

A	B	C
0.26860	0.06901	0.05491

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.521	-0.904
C2	-0.537	-1.759
C3	-1.730	-1.073
C4	0.000	0.375
C5	-1.383	0.310
C6	0.904	1.516
O7	2.128	1.461
H8	-0.284	-2.813
H9	-2.724	-1.506
H10	-2.058	1.160
H11	0.354	2.491

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3596	2.2567	1.3810	2.2576	2.4504	2.8592	2.0715	3.3003	3.3029	3.3994
C2	1.3596		1.3766	2.2005	2.2350	3.5779	4.1791	1.0839	2.2023	3.2914	4.3425
C3	2.2567	1.3766		2.2557	1.4250	3.6929	4.6150	2.2628	1.0849	2.2562	4.1282
C4	1.3810	2.2005	2.2557		1.3846	1.4557	2.3887	3.2007	3.3107	2.2027	2.1455
C5	2.2576	2.2350	1.4250	1.3846		2.5857	3.6947	3.3104	2.2574	1.0856	2.7885
C6	2.4504	3.5779	3.6929	1.4557	2.5857		1.2251	4.4891	4.7221	2.9835	1.1197
O7	2.8592	4.1791	4.6150	2.3887	3.6947	1.2251		4.9072	5.6872	4.1968	2.0517
H8	2.0715	1.0839	2.2628	3.2007	3.3104	4.4891	4.9072		2.7684	4.3509	5.3425
H9	3.3003	2.2023	1.0849	3.3107	2.2574	4.7221	5.6872	2.7684		2.7476	5.0451
H10	3.3029	3.2914	2.2562	2.2027	1.0856	2.9835	4.1968	4.3509	2.7476		2.7551
H11	3.3994	4.3425	4.1282	2.1455	2.7885	1.1197	2.0517	5.3425	5.0451	2.7551

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.128	O1	C2	H8	115.475
O1	C4	C5	109.434	O1	C4	C6	119.469
C2	O1	C4	106.816	C2	C3	C5	105.824
C2	C3	H9	126.535	C3	C2	H8	133.397
C3	C5	C4	106.798	C3	C5	H10	127.452
C4	C5	H10	125.750	C4	C6	O7	125.791
C4	C6	H11	112.182	C5	C3	H9	127.641
C5	C4	C6	131.097	O7	C6	H11	122.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.396
2	C	0.102
3	C	-0.187
4	C	0.291
5	C	-0.185
6	C	0.163
7	O	-0.396
8	H	0.176
9	H	0.161
10	H	0.165
11	H	0.105

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

	x	y	z	Total
	-3.980	-1.385	0.000	4.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.874	-2.861	0.000
y	-2.861	-33.600	0.000
z	0.000	0.000	-40.217

Traceless
	x	y	z
x	-5.966	-2.861	0.000
y	-2.861	7.946	0.000
z	0.000	0.000	-1.980

Polar
3z²-r²	-3.959
x²-y²	-9.274
xy	-2.861
xz	0.000
yz	0.000

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

	x	y	z
x	10.818	2.158	0.000
y	2.158	10.945	0.000
z	0.000	0.000	3.355

<r²> (average value of r²) Å²

<r²>	192.623
(<r²>)^1/2	13.879

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-343.134607
Energy at 298.15K	-343.139289
HF Energy	-343.134607
Nuclear repulsion energy	269.003892

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 B97D3/6-31G*

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'	3244	3180	2.03	175.10	0.13	0.24
2	A'	3234	3171	0.33	29.92	0.44	0.61
3	A'	3215	3152	2.55	100.03	0.68	0.81
4	A'	2851	2796	137.80	149.38	0.34	0.50
5	A'	1723	1690	231.57	80.13	0.36	0.53
6	A'	1580	1549	55.94	11.92	0.35	0.52
7	A'	1475	1446	102.52	123.53	0.32	0.49
8	A'	1426	1398	1.34	4.32	0.51	0.67
9	A'	1385	1357	13.00	26.47	0.41	0.58
10	A'	1255	1230	23.50	4.34	0.50	0.67
11	A'	1192	1169	4.29	1.36	0.71	0.83
12	A'	1163	1140	7.32	4.74	0.14	0.25
13	A'	1098	1077	20.85	12.88	0.25	0.40
14	A'	1025	1005	34.02	0.72	0.28	0.44
15	A'	936	918	6.69	9.04	0.15	0.26
16	A'	887	869	6.75	6.06	0.75	0.86
17	A'	745	731	65.66	3.57	0.53	0.69
18	A'	488	478	0.93	8.02	0.38	0.55
19	A'	201	197	6.08	0.24	0.42	0.60
20	A"	983	964	0.15	7.15	0.75	0.86
21	A"	863	846	1.33	1.41	0.75	0.86
22	A"	803	787	12.53	0.83	0.75	0.86
23	A"	739	724	42.64	0.63	0.75	0.86
24	A"	624	612	1.13	1.42	0.75	0.86
25	A"	592	581	9.04	0.51	0.75	0.86
26	A"	249	245	10.83	1.72	0.75	0.86
27	A"	158	155	1.68	1.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17066.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16731.6 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 B97D3/6-31G*

A	B	C
0.26960	0.06751	0.05399

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.266	-0.269
C2	1.093	-1.618
C3	-0.245	-1.942
C4	0.000	0.296
C5	-0.952	-0.706
C6	-0.087	1.749
O7	-1.150	2.363
H8	2.004	-2.207
H9	-0.664	-2.943
H10	-2.025	-0.547
H11	0.902	2.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3604	2.2549	1.3865	2.2608	2.4298	3.5728	2.0736	3.2982	3.3024	2.5631
C2	1.3604		1.3775	2.2050	2.2397	3.5686	4.5701	1.0838	2.2012	3.2971	3.8913
C3	2.2549	1.3775		2.2523	1.4240	3.6952	4.3998	2.2644	1.0850	2.2613	4.3643
C4	1.3865	2.2050	2.2523		1.3827	1.4555	2.3652	3.2064	3.3072	2.1933	2.1685
C5	2.2608	2.2397	1.4240	1.3827		2.6035	3.0759	3.3148	2.2555	1.0844	3.5052
C6	2.4298	3.5686	3.6952	1.4555	2.6035		1.2274	4.4746	4.7280	3.0045	1.1173
O7	3.5728	4.5701	4.3998	2.3652	3.0759	1.2274		5.5526	5.3288	3.0388	2.0545
H8	2.0736	1.0838	2.2644	3.2064	3.3148	4.4746	5.5526		2.7677	4.3569	4.6086
H9	3.2982	2.2012	1.0850	3.3072	2.2555	4.7280	5.3288	2.7677		2.7557	5.4420
H10	3.3024	3.2971	2.2613	2.1933	1.0844	3.0045	3.0388	4.3569	2.7557		4.0611
H11	2.5631	3.8913	4.3643	2.1685	3.5052	1.1173	2.0545	4.6086	5.4420	4.0611

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.895	O1	C2	H8	115.605
O1	C4	C5	109.450	O1	C4	C6	117.494
C2	O1	C4	106.781	C2	C3	C5	106.147
C2	C3	H9	126.322	C3	C2	H8	133.500
C3	C5	C4	106.728	C3	C5	H10	128.208
C4	C5	H10	125.064	C4	C6	O7	123.443
C4	C6	H11	114.246	C5	C3	H9	127.531
C5	C4	C6	133.056	O7	C6	H11	122.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.416
2	C	0.097
3	C	-0.186
4	C	0.284
5	C	-0.167
6	C	0.161
7	O	-0.400
8	H	0.175
9	H	0.161
10	H	0.177
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
	1.419	-3.400	0.000	3.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.957	3.597	0.000
y	3.597	-39.303	0.000
z	0.000	0.000	-40.185

Traceless
	x	y	z
x	1.787	3.597	0.000
y	3.597	-0.232	0.000
z	0.000	0.000	-1.555

Polar
3z²-r²	-3.110
x²-y²	1.346
xy	3.597
xz	0.000
yz	0.000

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

	x	y	z
x	8.875	-1.233	0.000
y	-1.233	12.865	0.000
z	0.000	0.000	3.355

<r²> (average value of r²) Å²

<r²>	194.712
(<r²>)^1/2	13.954

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)