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/STO-3G

	hartrees
Energy at 0K	-338.806374
Energy at 298.15K	-338.810734
HF Energy	-338.806374
Nuclear repulsion energy	265.406350

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/STO-3G

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'	3548	3140	25.44	88.99	0.12	0.22
2	A'	3526	3121	20.74	24.83	0.75	0.86
3	A'	3508	3104	17.28	57.44	0.62	0.77
4	A'	3205	2837	34.10	57.09	0.41	0.58
5	A'	1808	1600	70.67	74.26	0.28	0.43
6	A'	1702	1506	0.86	0.68	0.68	0.81
7	A'	1583	1401	27.85	59.91	0.36	0.53
8	A'	1515	1341	38.17	67.41	0.42	0.59
9	A'	1456	1288	1.68	11.27	0.19	0.32
10	A'	1374	1216	25.49	4.78	0.40	0.57
11	A'	1318	1167	22.22	12.83	0.33	0.49
12	A'	1226	1085	2.72	3.35	0.51	0.67
13	A'	1168	1034	3.80	8.89	0.44	0.61
14	A'	1101	975	17.14	4.71	0.47	0.64
15	A'	973	861	5.25	5.26	0.10	0.19
16	A'	925	818	4.11	5.94	0.69	0.82
17	A'	761	674	40.61	1.73	0.67	0.80
18	A'	499	442	1.02	4.56	0.36	0.53
19	A'	184	163	1.63	0.91	0.65	0.78
20	A"	964	854	1.56	5.09	0.75	0.86
21	A"	940	832	0.01	0.67	0.75	0.86
22	A"	870	770	3.29	0.95	0.75	0.86
23	A"	789	699	27.76	1.12	0.75	0.86
24	A"	637	564	0.81	0.42	0.75	0.86
25	A"	618	547	0.70	1.36	0.75	0.86
26	A"	265	235	4.71	0.47	0.75	0.86
27	A"	125	111	0.78	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18295.1 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 16191.1 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 B3PW91/STO-3G

A	B	C
0.26129	0.06658	0.05306

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.496	-0.946
C2	-0.641	-1.756
C3	-1.797	-1.006
C4	0.000	0.378
C5	-1.387	0.367
C6	0.988	1.508
O7	2.238	1.386
H8	-0.459	-2.838
H9	-2.820	-1.388
H10	-2.036	1.247
H11	0.468	2.505

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3961	2.2934	1.4137	2.2957	2.5024	2.9111	2.1189	3.3451	3.3494	3.4510
C2	1.3961		1.3781	2.2287	2.2509	3.6481	4.2621	1.0967	2.2097	3.3116	4.4033
C3	2.2934	1.3781		2.2682	1.4330	3.7518	4.6909	2.2687	1.0923	2.2657	4.1781
C4	1.4137	2.2287	2.2682		1.3875	1.5008	2.4546	3.2485	3.3278	2.2137	2.1777
C5	2.2957	2.2509	1.4330	1.3875		2.6352	3.7660	3.3369	2.2661	1.0931	2.8305
C6	2.5024	3.6481	3.7518	1.5008	2.6352		1.2557	4.5799	4.7845	3.0355	1.1250
O7	2.9111	4.2621	4.6909	2.4546	3.7660	1.2557		5.0114	5.7693	4.2764	2.0942
H8	2.1189	1.0967	2.2687	3.2485	3.3369	4.5799	5.0114		2.7707	4.3789	5.4225
H9	3.3451	2.2097	1.0923	3.3278	2.2661	4.7845	5.7693	2.7707		2.7498	5.0961
H10	3.3494	3.3116	2.2657	2.2137	1.0931	3.0355	4.2764	4.3789	2.7498		2.8021
H11	3.4510	4.4033	4.1781	2.1777	2.8305	1.1250	2.0942	5.4225	5.0961	2.8021

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.517	O1	C2	H8	115.907
O1	C4	C5	110.073	O1	C4	C6	118.289
C2	O1	C4	104.966	C2	C3	C5	106.386
C2	C3	H9	126.501	C3	C2	H8	132.575
C3	C5	C4	107.058	C3	C5	H10	126.997
C4	C5	H10	125.946	C4	C6	O7	125.639
C4	C6	H11	111.255	C5	C3	H9	127.113
C5	C4	C6	131.638	O7	C6	H11	123.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.111
2	C	0.007
3	C	-0.116
4	C	0.053
5	C	-0.108
6	C	0.068
7	O	-0.163
8	H	0.106
9	H	0.097
10	H	0.097
11	H	0.070

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

	x	y	z	Total
	-2.306	-0.491	0.000	2.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.367	-1.381	0.000
y	-1.381	-32.072	0.000
z	0.000	0.000	-36.851

Traceless
	x	y	z
x	-4.905	-1.381	0.000
y	-1.381	6.037	0.000
z	0.000	0.000	-1.132

Polar
3z²-r²	-2.263
x²-y²	-7.294
xy	-1.381
xz	0.000
yz	0.000

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

	x	y	z
x	7.246	1.568	0.000
y	1.568	6.869	0.000
z	0.000	0.000	1.085

<r²> (average value of r²) Å²

<r²>	196.588
(<r²>)^1/2	14.021

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-338.806918
Energy at 298.15K	-338.811276
HF Energy	-338.806918
Nuclear repulsion energy	264.592560

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/STO-3G

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'	3548	3140	24.66	86.26	0.12	0.21
2	A'	3528	3123	21.39	24.01	0.73	0.84
3	A'	3507	3104	19.42	57.35	0.62	0.77
4	A'	3205	2837	34.82	59.74	0.41	0.58
5	A'	1807	1599	46.86	49.12	0.29	0.44
6	A'	1707	1511	13.22	6.15	0.30	0.47
7	A'	1577	1395	70.71	107.27	0.31	0.48
8	A'	1522	1347	26.19	58.79	0.46	0.63
9	A'	1467	1298	17.12	11.36	0.60	0.75
10	A'	1351	1196	5.36	3.02	0.74	0.85
11	A'	1309	1159	21.79	6.87	0.14	0.25
12	A'	1214	1074	1.73	2.63	0.47	0.64
13	A'	1172	1037	9.24	10.55	0.43	0.60
14	A'	1094	968	13.23	2.88	0.31	0.48
15	A'	992	878	3.81	5.31	0.12	0.22
16	A'	925	819	2.65	5.51	0.73	0.85
17	A'	757	670	45.72	2.66	0.71	0.83
18	A'	489	433	0.42	4.43	0.38	0.55
19	A'	191	169	1.97	0.29	0.45	0.63
20	A"	967	855	1.75	4.53	0.75	0.86
21	A"	943	834	0.00	0.80	0.75	0.86
22	A"	876	775	3.76	1.62	0.75	0.86
23	A"	788	697	27.26	1.17	0.75	0.86
24	A"	638	565	1.37	0.12	0.75	0.86
25	A"	613	542	0.78	1.16	0.75	0.86
26	A"	247	219	5.32	1.27	0.75	0.86
27	A"	139	123	1.67	0.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18285.5 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 16182.6 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 B3PW91/STO-3G

A	B	C
0.26334	0.06471	0.05195

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.292	-0.291
C2	1.073	-1.670
C3	-0.272	-1.967
C4	0.000	0.285
C5	-0.965	-0.712
C6	-0.069	1.784
O7	-1.137	2.445
H8	1.972	-2.298
H9	-0.717	-2.965
H10	-2.047	-0.552
H11	0.950	2.260

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3962	2.2928	1.4146	2.2961	2.4818	3.6589	2.1192	3.3445	3.3490	2.5739
C2	1.3962		1.3779	2.2296	2.2522	3.6379	4.6710	1.0966	2.2092	3.3139	3.9320
C3	2.2928	1.3779		2.2678	1.4336	3.7564	4.4959	2.2686	1.0924	2.2691	4.4004
C4	1.4146	2.2296	2.2678		1.3869	1.5011	2.4415	3.2494	3.3274	2.2110	2.1924
C5	2.2961	2.2522	1.4336	1.3869		2.6516	3.1614	3.3381	2.2668	1.0933	3.5356
C6	2.4818	3.6379	3.7564	1.5011	2.6516		1.2559	4.5641	4.7927	3.0607	1.1254
O7	3.6589	4.6710	4.4959	2.4415	3.1614	1.2559		5.6714	5.4262	3.1322	2.0956
H8	2.1192	1.0966	2.2686	3.2494	3.3381	4.5641	5.6714		2.7700	4.3814	4.6715
H9	3.3445	2.2092	1.0924	3.3274	2.2668	4.7927	5.4262	2.7700		2.7548	5.4845
H10	3.3490	3.3139	2.2691	2.2110	1.0933	3.0607	3.1322	4.3814	2.7548		4.1099
H11	2.5739	3.9320	4.4004	2.1924	3.5356	1.1254	2.0956	4.6715	5.4845	4.1099

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.475	O1	C2	H8	115.933
O1	C4	C5	110.088	O1	C4	C6	116.647
C2	O1	C4	104.975	C2	C3	C5	106.442
C2	C3	H9	126.448	C3	C2	H8	132.592
C3	C5	C4	107.020	C3	C5	H10	127.276
C4	C5	H10	125.704	C4	C6	O7	124.407
C4	C6	H11	112.387	C5	C3	H9	127.110
C5	C4	C6	133.265	O7	C6	H11	123.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.118
2	C	0.005
3	C	-0.115
4	C	0.053
5	C	-0.104
6	C	0.067
7	O	-0.165
8	H	0.105
9	H	0.097
10	H	0.103
11	H	0.072

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

	x	y	z	Total
	0.980	-1.827	0.000	2.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.644	2.139	0.000
y	2.139	-36.358	0.000
z	0.000	0.000	-36.845

Traceless
	x	y	z
x	0.957	2.139	0.000
y	2.139	-0.113	0.000
z	0.000	0.000	-0.844

Polar
3z²-r²	-1.688
x²-y²	0.714
xy	2.139
xz	0.000
yz	0.000

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

	x	y	z
x	5.608	-0.994	0.000
y	-0.994	8.463	0.000
z	0.000	0.000	1.081

<r²> (average value of r²) Å²

<r²>	199.381
(<r²>)^1/2	14.120

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/STO-3G

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/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)