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 BLYP/6-31G**

	hartrees
Energy at 0K	-343.256386
Energy at 298.15K	-343.261063
HF Energy	-343.256386
Nuclear repulsion energy	268.710800

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 BLYP/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'	3211	3186	0.67	162.01	0.14	0.24
2	A'	3191	3166	0.85	65.93	0.32	0.49
3	A'	3180	3155	1.90	89.44	0.73	0.84
4	A'	2793	2771	131.09	135.01	0.33	0.50
5	A'	1699	1686	265.17	100.59	0.33	0.50
6	A'	1550	1538	5.77	1.55	0.65	0.79
7	A'	1462	1451	40.35	68.63	0.37	0.54
8	A'	1391	1380	31.50	35.56	0.42	0.59
9	A'	1364	1353	0.67	16.54	0.13	0.23
10	A'	1244	1235	45.16	6.45	0.47	0.64
11	A'	1212	1202	1.00	7.08	0.37	0.54
12	A'	1150	1141	3.75	3.81	0.21	0.35
13	A'	1075	1067	7.14	9.97	0.27	0.43
14	A'	1023	1015	35.58	2.61	0.46	0.63
15	A'	907	900	18.30	8.93	0.14	0.24
16	A'	870	863	8.29	6.53	0.75	0.86
17	A'	740	734	56.32	2.76	0.48	0.65
18	A'	485	481	0.70	9.77	0.33	0.49
19	A'	195	194	4.38	0.98	0.68	0.81
20	A"	966	958	0.03	6.32	0.75	0.86
21	A"	854	848	0.74	1.31	0.75	0.86
22	A"	797	791	8.45	0.84	0.75	0.86
23	A"	745	739	40.80	1.08	0.75	0.86
24	A"	629	624	0.89	3.16	0.75	0.86
25	A"	587	583	5.27	0.25	0.75	0.86
26	A"	286	284	8.30	0.65	0.75	0.86
27	A"	135	134	1.03	1.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16870.1 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16740.2 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 BLYP/6-31G**

A	B	C
0.26639	0.06856	0.05453

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.519	-0.909
C2	-0.551	-1.761
C3	-1.742	-1.065
C4	0.000	0.379
C5	-1.387	0.319
C6	0.916	1.517
O7	2.146	1.448
H8	-0.307	-2.820
H9	-2.741	-1.494
H10	-2.060	1.174
H11	0.375	2.499

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3679	2.2668	1.3889	2.2679	2.4585	2.8643	2.0814	3.3122	3.3154	3.4119
C2	1.3679		1.3798	2.2101	2.2424	3.5916	4.1922	1.0862	2.2063	3.3004	4.3603
C3	2.2668	1.3798		2.2629	1.4291	3.7060	4.6297	2.2670	1.0870	2.2614	4.1458
C4	1.3889	2.2101	2.2629		1.3885	1.4610	2.3975	3.2134	3.3199	2.2081	2.1534
C5	2.2679	2.2424	1.4291	1.3885		2.5962	3.7091	3.3198	2.2630	1.0877	2.8032
C6	2.4585	3.5916	3.7060	1.4610	2.5962		1.2315	4.5059	4.7373	2.9960	1.1221
O7	2.8643	4.1922	4.6297	2.3975	3.7091	1.2315		4.9226	5.7043	4.2148	2.0597
H8	2.0814	1.0862	2.2670	3.2134	3.3198	4.5059	4.9226		2.7717	4.3615	5.3628
H9	3.3122	2.2063	1.0870	3.3199	2.2630	4.7373	5.7043	2.7717		2.7535	5.0652
H10	3.3154	3.3004	2.2614	2.2081	1.0877	2.9960	4.2148	4.3615	2.7535		2.7722
H11	3.4119	4.3603	4.1458	2.1534	2.8032	1.1221	2.0597	5.3628	5.0652	2.7722

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.167	O1	C2	H8	115.541
O1	C4	C5	109.484	O1	C4	C6	119.212
C2	O1	C4	106.581	C2	C3	C5	105.920
C2	C3	H9	126.447	C3	C2	H8	133.291
C3	C5	C4	106.848	C3	C5	H10	127.404
C4	C5	H10	125.748	C4	C6	O7	125.644
C4	C6	H11	112.296	C5	C3	H9	127.632
C5	C4	C6	131.304	O7	C6	H11	122.059

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.387
2	C	0.159
3	C	-0.098
4	C	0.284
5	C	-0.101
6	C	0.215
7	O	-0.392
8	H	0.103
9	H	0.084
10	H	0.088
11	H	0.045

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

	x	y	z	Total
	-3.898	-1.332	0.000	4.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.205	-2.728	0.000
y	-2.728	-34.086	0.000
z	0.000	0.000	-40.230

Traceless
	x	y	z
x	-6.047	-2.728	0.000
y	-2.728	7.631	0.000
z	0.000	0.000	-1.585

Polar
3z²-r²	-3.169
x²-y²	-9.119
xy	-2.728
xz	0.000
yz	0.000

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

	x	y	z
x	10.964	2.186	0.000
y	2.186	11.077	0.000
z	0.000	0.000	3.373

<r²> (average value of r²) Å²

<r²>	193.972
(<r²>)^1/2	13.927

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-343.258018
Energy at 298.15K	-343.262682
HF Energy	-343.258018
Nuclear repulsion energy	267.936242

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 BLYP/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'	3211	3187	0.83	178.12	0.13	0.23
2	A'	3201	3177	0.01	30.89	0.44	0.61
3	A'	3184	3159	1.74	100.24	0.69	0.81
4	A'	2821	2800	123.71	146.16	0.34	0.50
5	A'	1692	1679	210.13	77.53	0.36	0.52
6	A'	1556	1544	51.30	9.13	0.36	0.53
7	A'	1452	1441	103.03	124.04	0.33	0.49
8	A'	1407	1396	0.93	4.45	0.58	0.73
9	A'	1367	1356	13.15	28.60	0.42	0.59
10	A'	1236	1226	24.61	4.20	0.47	0.64
11	A'	1168	1159	3.64	1.56	0.61	0.76
12	A'	1145	1137	7.70	5.66	0.14	0.25
13	A'	1078	1070	18.38	12.47	0.26	0.41
14	A'	1014	1006	33.13	0.77	0.32	0.48
15	A'	923	916	6.87	9.56	0.16	0.28
16	A'	870	863	6.23	6.03	0.73	0.84
17	A'	734	729	63.25	3.84	0.52	0.68
18	A'	479	475	0.77	8.37	0.37	0.54
19	A'	198	197	5.90	0.24	0.42	0.59
20	A"	975	968	0.16	7.38	0.75	0.86
21	A"	865	858	1.17	1.61	0.75	0.86
22	A"	805	798	10.18	1.37	0.75	0.86
23	A"	739	734	37.18	0.98	0.75	0.86
24	A"	619	614	0.64	1.33	0.75	0.86
25	A"	588	584	7.82	0.62	0.75	0.86
26	A"	252	250	9.43	1.79	0.75	0.86
27	A"	158	156	1.87	1.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16867.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16738.0 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 BLYP/6-31G**

A	B	C
0.26761	0.06695	0.05355

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.270	-0.280
C2	1.082	-1.635
C3	-0.263	-1.947
C4	0.000	0.297
C5	-0.962	-0.702
C6	-0.072	1.756
O7	-1.133	2.385
H8	1.987	-2.236
H9	-0.691	-2.947
H10	-2.035	-0.535
H11	0.927	2.263

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3683	2.2648	1.3947	2.2710	2.4378	3.5883	2.0833	3.3099	3.3150	2.5659
C2	1.3683		1.3807	2.2146	2.2469	3.5818	4.5903	1.0861	2.2053	3.3060	3.9012
C3	2.2648	1.3807		2.2597	1.4282	3.7080	4.4192	2.2685	1.0871	2.2663	4.3751
C4	1.3947	2.2146	2.2597		1.3866	1.4604	2.3758	3.2193	3.3165	2.1990	2.1733
C5	2.2710	2.2469	1.4282	1.3866		2.6138	3.0920	3.3240	2.2612	1.0866	3.5150
C6	2.4378	3.5818	3.7080	1.4604	2.6138		1.2339	4.4911	4.7430	3.0174	1.1197
O7	3.5883	4.5903	4.4192	2.3758	3.0920	1.2339		5.5757	5.3504	3.0570	2.0629
H8	2.0833	1.0861	2.2685	3.2193	3.3240	4.4911	5.5757		2.7707	4.3673	4.6220
H9	3.3099	2.2053	1.0871	3.3165	2.2612	4.7430	5.3504	2.7707		2.7611	5.4549
H10	3.3150	3.3060	2.2663	2.1990	1.0866	3.0174	3.0570	4.3673	2.7611		4.0747
H11	2.5659	3.9012	4.3751	2.1733	3.5150	1.1197	2.0629	4.6220	5.4549	4.0747

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.946	O1	C2	H8	115.683
O1	C4	C5	109.481	O1	C4	C6	117.245
C2	O1	C4	106.553	C2	C3	C5	106.232
C2	C3	H9	126.244	C3	C2	H8	133.371
C3	C5	C4	106.788	C3	C5	H10	128.119
C4	C5	H10	125.093	C4	C6	O7	123.501
C4	C6	H11	114.126	C5	C3	H9	127.524
C5	C4	C6	133.274	O7	C6	H11	122.373

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.405
2	C	0.154
3	C	-0.097
4	C	0.276
5	C	-0.087
6	C	0.216
7	O	-0.396
8	H	0.102
9	H	0.084
10	H	0.099
11	H	0.053

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

	x	y	z	Total
	1.348	-3.354	0.000	3.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.311	3.512	0.000
y	3.512	-39.800	0.000
z	0.000	0.000	-40.200

Traceless
	x	y	z
x	1.689	3.512	0.000
y	3.512	-0.544	0.000
z	0.000	0.000	-1.145

Polar
3z²-r²	-2.290
x²-y²	1.489
xy	3.512
xz	0.000
yz	0.000

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

	x	y	z
x	8.963	-1.213	0.000
y	-1.213	13.067	0.000
z	0.000	0.000	3.372

<r²> (average value of r²) Å²

<r²>	196.256
(<r²>)^1/2	14.009

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)