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 B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.332820
Energy at 298.15K	-343.337704
HF Energy	-343.332820
Nuclear repulsion energy	272.623680

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 B3PW91/6-311+G(3df,2p)

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'	3278	3138	0.01	159.21	0.11	0.20
2	A'	3260	3120	0.25	46.66	0.41	0.58
3	A'	3249	3111	0.90	79.98	0.68	0.81
4	A'	2903	2779	92.98	137.59	0.32	0.48
5	A'	1783	1707	383.02	165.96	0.32	0.49
6	A'	1608	1540	12.22	7.72	0.51	0.67
7	A'	1513	1448	44.38	109.43	0.23	0.38
8	A'	1439	1378	42.77	46.33	0.41	0.59
9	A'	1396	1336	0.27	25.87	0.12	0.21
10	A'	1308	1252	46.18	6.86	0.53	0.69
11	A'	1251	1198	1.58	12.38	0.28	0.44
12	A'	1202	1151	7.01	4.22	0.12	0.21
13	A'	1118	1071	10.23	14.60	0.18	0.30
14	A'	1044	999	43.93	4.51	0.45	0.62
15	A'	955	914	17.30	7.79	0.08	0.14
16	A'	901	862	12.09	6.18	0.74	0.85
17	A'	770	737	65.54	1.40	0.68	0.81
18	A'	501	480	0.94	8.38	0.21	0.35
19	A'	203	194	5.93	0.93	0.66	0.80
20	A"	1009	966	0.09	1.13	0.75	0.86
21	A"	911	873	1.09	0.62	0.75	0.86
22	A"	855	819	3.76	1.05	0.75	0.86
23	A"	783	749	67.56	1.45	0.75	0.86
24	A"	659	630	0.36	0.87	0.75	0.86
25	A"	610	584	7.75	0.13	0.75	0.86
26	A"	295	283	13.41	0.39	0.75	0.86
27	A"	134	129	1.40	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17468.8 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 16722.9 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.27529	0.07028	0.05599

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.893
C2	-0.518	-1.745
C3	-1.704	-1.077
C4	0.000	0.362
C5	-1.367	0.298
C6	0.886	1.510
O7	2.092	1.469
H8	-0.267	-2.793
H9	-2.688	-1.517
H10	-2.039	1.141
H11	0.337	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3413	2.2295	1.3576	2.2292	2.4309	2.8391	2.0557	3.2654	3.2669	3.3714
C2	1.3413		1.3613	2.1702	2.2125	3.5451	4.1411	1.0773	2.1814	3.2625	4.3046
C3	2.2295	1.3613		2.2310	1.4161	3.6612	4.5718	2.2379	1.0772	2.2437	4.0958
C4	1.3576	2.1702	2.2310		1.3686	1.4499	2.3672	3.1664	3.2797	2.1826	2.1381
C5	2.2292	2.2125	1.4161	1.3686		2.5584	3.6524	3.2807	2.2448	1.0782	2.7634
C6	2.4309	3.5451	3.6612	1.4499	2.5584		1.2071	4.4547	4.6835	2.9480	1.1093
O7	2.8391	4.1411	4.5718	2.3672	3.6524	1.2071		4.8718	5.6364	4.1443	2.0227
H8	2.0557	1.0773	2.2379	3.1664	3.2807	4.4547	4.8718		2.7359	4.3146	5.3011
H9	3.2654	2.1814	1.0772	3.2797	2.2448	4.6835	5.6364	2.7359		2.7366	5.0075
H10	3.2669	3.2625	2.2437	2.1826	1.0782	2.9480	4.1443	4.3146	2.7366		2.7237
H11	3.3714	4.3046	4.0958	2.1381	2.7634	1.1093	2.0227	5.3011	5.0075	2.7237

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.166	O1	C2	H8	115.987
O1	C4	C5	109.711	O1	C4	C6	119.927
C2	O1	C4	107.049	C2	C3	C5	105.597
C2	C3	H9	126.510	C3	C2	H8	132.846
C3	C5	C4	106.476	C3	C5	H10	127.674
C4	C5	H10	125.850	C4	C6	O7	125.740
C4	C6	H11	112.648	C5	C3	H9	127.894
C5	C4	C6	130.361	O7	C6	H11	121.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.706
2	C	0.231
3	C	-0.308
4	C	0.553
5	C	-0.199
6	C	0.517
7	O	-0.625
8	H	0.150
9	H	0.145
10	H	0.135
11	H	0.106

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

	x	y	z	Total
	-4.143	-1.281	0.000	4.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.172	-3.242	0.000
y	-3.242	-34.010	0.000
z	0.000	0.000	-41.164

Traceless
	x	y	z
x	-6.585	-3.242	0.000
y	-3.242	8.658	0.000
z	0.000	0.000	-2.073

Polar
3z²-r²	-4.145
x²-y²	-10.162
xy	-3.242
xz	0.000
yz	0.000

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

	x	y	z
x	11.920	2.204	0.000
y	2.204	11.999	0.000
z	0.000	0.000	5.874

<r²> (average value of r²) Å²

<r²>	189.955
(<r²>)^1/2	13.782

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.333571
Energy at 298.15K	-343.338424
HF Energy	-343.333571
Nuclear repulsion energy	271.829041

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 B3PW91/6-311+G(3df,2p)

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'	3278	3138	0.12	170.04	0.11	0.19
2	A'	3268	3128	1.09	24.45	0.48	0.65
3	A'	3253	3114	0.60	82.60	0.73	0.84
4	A'	2919	2795	85.62	145.84	0.32	0.48
5	A'	1778	1702	313.99	130.70	0.35	0.52
6	A'	1616	1547	65.68	21.15	0.38	0.55
7	A'	1502	1438	118.69	200.20	0.24	0.39
8	A'	1449	1387	2.52	8.78	0.75	0.85
9	A'	1402	1342	12.45	32.01	0.36	0.53
10	A'	1273	1219	25.46	5.99	0.36	0.53
11	A'	1238	1185	2.37	3.54	0.38	0.55
12	A'	1191	1140	15.08	7.55	0.14	0.25
13	A'	1124	1076	24.98	17.87	0.17	0.30
14	A'	1039	994	40.00	3.30	0.40	0.57
15	A'	969	927	6.99	8.89	0.11	0.20
16	A'	901	863	7.89	4.96	0.74	0.85
17	A'	758	726	75.32	3.09	0.55	0.71
18	A'	499	478	0.76	6.16	0.24	0.39
19	A'	205	196	6.84	0.36	0.27	0.43
20	A"	1015	972	0.08	2.06	0.75	0.86
21	A"	919	880	1.26	0.77	0.75	0.86
22	A"	861	824	5.50	0.52	0.75	0.86
23	A"	781	748	62.94	1.83	0.75	0.86
24	A"	646	618	0.76	0.36	0.75	0.86
25	A"	611	585	10.05	0.18	0.75	0.86
26	A"	247	236	13.78	1.56	0.75	0.86
27	A"	156	149	2.84	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17449.6 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 16704.5 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.27677	0.06863	0.05499

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.235	-0.296
C2	1.045	-1.623
C3	-0.284	-1.924
C4	0.000	0.286
C5	-0.964	-0.683
C6	-0.044	1.735
O7	-1.067	2.380
H8	1.934	-2.230
H9	-0.715	-2.911
H10	-2.026	-0.504
H11	0.951	2.222

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3408	2.2266	1.3648	2.2327	2.4003	3.5294	2.0570	3.2623	3.2679	2.5332
C2	1.3408		1.3622	2.1755	2.2176	3.5304	4.5254	1.0772	2.1806	3.2684	3.8457
C3	2.2266	1.3622		2.2274	1.4149	3.6670	4.3740	2.2394	1.0774	2.2475	4.3256
C4	1.3648	2.1755	2.2274		1.3663	1.4506	2.3504	3.1732	3.2757	2.1746	2.1573
C5	2.2327	2.2176	1.4149	1.3663		2.5872	3.0642	3.2854	2.2424	1.0773	3.4792
C6	2.4003	3.5304	3.6670	1.4506	2.5872		1.2088	4.4317	4.6948	2.9904	1.1082
O7	3.5294	4.5254	4.3740	2.3504	3.0642	1.2088		5.5007	5.3027	3.0388	2.0248
H8	2.0570	1.0772	2.2394	3.1732	3.2854	4.4317	5.5007		2.7351	4.3204	4.5590
H9	3.2623	2.1806	1.0774	3.2757	2.2424	4.6948	5.3027	2.7351		2.7416	5.3966
H10	3.2679	3.2684	2.2475	2.1746	1.0773	2.9904	3.0388	4.3204	2.7416		4.0368
H11	2.5332	3.8457	4.3256	2.1573	3.4792	1.1082	2.0248	4.5590	5.3966	4.0368

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.920	O1	C2	H8	116.154
O1	C4	C5	109.673	O1	C4	C6	116.950
C2	O1	C4	107.038	C2	C3	C5	105.962
C2	C3	H9	126.314	C3	C2	H8	132.926
C3	C5	C4	106.408	C3	C5	H10	128.282
C4	C5	H10	125.310	C4	C6	O7	123.955
C4	C6	H11	114.276	C5	C3	H9	127.724
C5	C4	C6	133.377	O7	C6	H11	121.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.684
2	C	0.193
3	C	-0.257
4	C	0.411
5	C	-0.165
6	C	0.618
7	O	-0.674
8	H	0.152
9	H	0.144
10	H	0.146
11	H	0.116

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

	x	y	z	Total
	1.503	-3.406	0.000	3.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.550	4.235	0.000
y	4.235	-40.514	0.000
z	0.000	0.000	-41.116

Traceless
	x	y	z
x	2.265	4.235	0.000
y	4.235	-0.681	0.000
z	0.000	0.000	-1.584

Polar
3z²-r²	-3.168
x²-y²	1.964
xy	4.235
xz	0.000
yz	0.000

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

	x	y	z
x	9.849	-1.215	0.000
y	-1.215	13.985	0.000
z	0.000	0.000	5.827

<r²> (average value of r²) Å²

<r²>	192.214
(<r²>)^1/2	13.864

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/6-311+G(3df,2p)

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: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)