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 M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-343.339098
Energy at 298.15K	-343.344031
HF Energy	-343.339098
Nuclear repulsion energy	272.977345

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 M06-2X/cc-pVTZ

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'	3306	3157	0.12	151.57	0.13	0.23
2	A'	3287	3139	0.83	45.68	0.60	0.75
3	A'	3275	3128	0.78	73.09	0.59	0.74
4	A'	2970	2836	80.30	126.17	0.29	0.45
5	A'	1839	1757	352.44	143.04	0.33	0.49
6	A'	1645	1572	10.78	17.75	0.42	0.59
7	A'	1538	1469	46.16	116.52	0.26	0.42
8	A'	1454	1389	48.10	50.77	0.38	0.55
9	A'	1408	1345	0.58	19.83	0.11	0.20
10	A'	1329	1270	40.50	7.20	0.50	0.66
11	A'	1256	1200	4.99	12.82	0.47	0.64
12	A'	1217	1162	12.03	4.94	0.12	0.21
13	A'	1128	1077	9.06	11.88	0.38	0.55
14	A'	1039	993	41.44	6.40	0.38	0.55
15	A'	970	927	19.46	4.20	0.08	0.15
16	A'	906	865	11.76	7.94	0.72	0.84
17	A'	776	741	70.39	1.53	0.74	0.85
18	A'	505	482	1.16	6.64	0.28	0.44
19	A'	202	193	6.40	1.00	0.63	0.77
20	A"	1028	982	0.14	2.70	0.75	0.86
21	A"	933	891	1.08	0.80	0.75	0.86
22	A"	876	837	5.02	0.32	0.75	0.86
23	A"	800	764	67.62	0.03	0.75	0.86
24	A"	668	638	0.93	1.81	0.75	0.86
25	A"	620	592	8.36	0.18	0.75	0.86
26	A"	292	279	14.51	0.48	0.75	0.86
27	A"	135	129	1.87	1.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17700.3 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 16905.6 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 M06-2X/cc-pVTZ

A	B	C
0.27549	0.07060	0.05620

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.894
C2	-0.546	-1.733
C3	-1.720	-1.052
C4	0.000	0.363
C5	-1.361	0.324
C6	0.913	1.500
O7	2.113	1.419
H8	-0.310	-2.783
H9	-2.707	-1.478
H10	-2.017	1.178
H11	0.394	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3424	2.2272	1.3540	2.2263	2.4286	2.8183	2.0558	3.2616	3.2621	3.3707
C2	1.3424		1.3576	2.1667	2.2136	3.5469	4.1234	1.0756	2.1764	3.2624	4.3119
C3	2.2272	1.3576		2.2270	1.4220	3.6661	4.5595	2.2327	1.0753	2.2496	4.1114
C4	1.3540	2.1667	2.2270		1.3618	1.4576	2.3616	3.1615	3.2736	2.1757	2.1479
C5	2.2263	2.2136	1.4220	1.3618		2.5601	3.6422	3.2804	2.2490	1.0767	2.7758
C6	2.4286	3.5469	3.6661	1.4576	2.5601		1.2023	4.4536	4.6870	2.9481	1.1050
O7	2.8183	4.1234	4.5595	2.3616	3.6422	1.2023		4.8497	5.6229	4.1371	2.0175
H8	2.0558	1.0756	2.2327	3.1615	3.2804	4.4536	4.8497		2.7296	4.3134	5.3046
H9	3.2616	2.1764	1.0753	3.2736	2.2490	4.6870	5.6229	2.7296		2.7437	5.0237
H10	3.2621	3.2624	2.2496	2.1757	1.0767	2.9481	4.1371	4.3134	2.7437		2.7379
H11	3.3707	4.3119	4.1114	2.1479	2.7758	1.1050	2.0175	5.3046	5.0237	2.7379

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.153	O1	C2	H8	116.031
O1	C4	C5	110.124	O1	C4	C6	119.444
C2	O1	C4	106.938	C2	C3	C5	105.548
C2	C3	H9	126.524	C3	C2	H8	132.816
C3	C5	C4	106.237	C3	C5	H10	127.860
C4	C5	H10	125.903	C4	C6	O7	124.928
C4	C6	H11	113.180	C5	C3	H9	127.928
C5	C4	C6	130.432	O7	C6	H11	121.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.126
2	C	-0.001
3	C	-0.180
4	C	0.117
5	C	-0.181
6	C	0.135
7	O	-0.287
8	H	0.157
9	H	0.143
10	H	0.149
11	H	0.075

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

	x	y	z	Total
	-3.925	-0.955	0.000	4.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.100	-2.817	0.000
y	-2.817	-33.501	0.000
z	0.000	0.000	-41.329

Traceless
	x	y	z
x	-6.684	-2.817	0.000
y	-2.817	9.213	0.000
z	0.000	0.000	-2.529

Polar
3z²-r²	-5.058
x²-y²	-10.598
xy	-2.817
xz	0.000
yz	0.000

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

	x	y	z
x	11.080	1.821	0.000
y	1.821	10.865	0.000
z	0.000	0.000	4.832

<r²> (average value of r²) Å²

<r²>	189.299
(<r²>)^1/2	13.759

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-343.340320
Energy at 298.15K	-343.345231
HF Energy	-343.340320
Nuclear repulsion energy	272.122418

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 M06-2X/cc-pVTZ

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'	3306	3158	0.18	158.54	0.13	0.23
2	A'	3294	3146	2.14	24.44	0.42	0.59
3	A'	3282	3134	0.48	78.77	0.75	0.86
4	A'	2985	2851	73.72	135.60	0.29	0.45
5	A'	1835	1753	293.52	107.51	0.35	0.51
6	A'	1654	1579	60.78	40.23	0.36	0.52
7	A'	1528	1459	105.70	203.08	0.26	0.42
8	A'	1465	1399	8.40	13.24	0.66	0.80
9	A'	1409	1346	11.68	27.48	0.34	0.51
10	A'	1276	1219	11.25	4.86	0.17	0.28
11	A'	1271	1214	18.25	6.19	0.71	0.83
12	A'	1200	1146	16.82	7.69	0.15	0.27
13	A'	1134	1083	23.51	15.51	0.39	0.56
14	A'	1033	987	39.39	5.44	0.35	0.52
15	A'	984	940	9.93	4.82	0.16	0.27
16	A'	906	865	7.87	6.51	0.75	0.86
17	A'	763	729	81.91	2.88	0.70	0.83
18	A'	503	481	0.93	5.18	0.32	0.49
19	A'	206	197	7.13	0.34	0.35	0.52
20	A"	1036	989	0.04	4.07	0.75	0.86
21	A"	937	895	1.13	0.95	0.75	0.86
22	A"	882	843	5.46	0.10	0.75	0.86
23	A"	800	764	64.49	0.15	0.75	0.86
24	A"	658	629	0.99	0.86	0.75	0.86
25	A"	621	593	10.95	0.30	0.75	0.86
26	A"	250	239	14.22	1.46	0.75	0.86
27	A"	156	149	3.75	1.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17685.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 16891.5 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 M06-2X/cc-pVTZ

A	B	C
0.27738	0.06883	0.05515

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.273
C2	1.072	-1.605
C3	-0.247	-1.927
C4	0.000	0.283
C5	-0.949	-0.691
C6	-0.076	1.739
O7	-1.116	2.347
H8	1.970	-2.197
H9	-0.661	-2.919
H10	-2.012	-0.522
H11	0.902	2.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3430	2.2247	1.3600	2.2298	2.4053	3.5242	2.0578	3.2590	3.2625	2.5472
C2	1.3430		1.3581	2.1717	2.2188	3.5365	4.5177	1.0755	2.1752	3.2688	3.8606
C3	2.2247	1.3581		2.2233	1.4212	3.6698	4.3609	2.2341	1.0755	2.2550	4.3331
C4	1.3600	2.1717	2.2233		1.3598	1.4583	2.3463	3.1677	3.2697	2.1670	2.1651
C5	2.2298	2.2188	1.4212	1.3598		2.5820	3.0423	3.2853	2.2469	1.0759	3.4759
C6	2.4053	3.5365	3.6698	1.4583	2.5820		1.2040	4.4369	4.6950	2.9767	1.1041
O7	3.5242	4.5177	4.3609	2.3463	3.0423	1.2040		5.4931	5.2856	3.0060	2.0198
H8	2.0578	1.0755	2.2341	3.1677	3.2853	4.4369	5.4931		2.7289	4.3200	4.5752
H9	3.2590	2.1752	1.0755	3.2697	2.2469	4.6950	5.2856	2.7289		2.7510	5.4016
H10	3.2625	3.2688	2.2550	2.1670	1.0759	2.9767	3.0060	4.3200	2.7510		4.0227
H11	2.5472	3.8606	4.3331	2.1651	3.4759	1.1041	2.0198	4.5752	5.4016	4.0227

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.896	O1	C2	H8	116.166
O1	C4	C5	110.134	O1	C4	C6	117.136
C2	O1	C4	106.912	C2	C3	C5	105.918
C2	C3	H9	126.321	C3	C2	H8	132.938
C3	C5	C4	106.140	C3	C5	H10	128.597
C4	C5	H10	125.263	C4	C6	O7	123.314
C4	C6	H11	114.629	C5	C3	H9	127.761
C5	C4	C6	132.730	O7	C6	H11	122.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.156
2	C	-0.012
3	C	-0.168
4	C	0.107
5	C	-0.163
6	C	0.138
7	O	-0.295
8	H	0.156
9	H	0.142
10	H	0.164
11	H	0.086

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

	x	y	z	Total
	1.559	-3.044	0.000	3.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.694	4.087	0.000
y	4.087	-39.818	0.000
z	0.000	0.000	-41.299

Traceless
	x	y	z
x	1.864	4.087	0.000
y	4.087	0.179	0.000
z	0.000	0.000	-2.043

Polar
3z²-r²	-4.087
x²-y²	1.124
xy	4.087
xz	0.000
yz	0.000

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

	x	y	z
x	9.294	-1.048	0.000
y	-1.048	12.593	0.000
z	0.000	0.000	4.812

<r²> (average value of r²) Å²

<r²>	191.697
(<r²>)^1/2	13.845

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/cc-pVTZ

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: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)