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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-342.997961
Energy at 298.15K	-343.002837
HF Energy	-342.997961
Nuclear repulsion energy	272.228833

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 HSEh1PBE/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'	3317	3166	0.10	150.11	0.12	0.21
2	A'	3297	3147	0.12	50.83	0.44	0.61
3	A'	3286	3136	1.02	80.68	0.67	0.80
4	A'	2940	2805	108.54	125.03	0.32	0.48
5	A'	1825	1742	311.51	123.31	0.32	0.49
6	A'	1641	1566	7.97	7.69	0.45	0.62
7	A'	1539	1469	51.39	97.43	0.33	0.50
8	A'	1461	1395	39.33	38.02	0.43	0.60
9	A'	1411	1346	0.24	13.38	0.12	0.21
10	A'	1335	1274	45.65	6.89	0.34	0.51
11	A'	1266	1208	3.27	9.92	0.49	0.66
12	A'	1224	1168	6.57	3.21	0.12	0.22
13	A'	1130	1078	10.66	10.79	0.34	0.51
14	A'	1054	1006	41.51	3.56	0.36	0.53
15	A'	966	922	18.74	6.05	0.12	0.22
16	A'	902	861	10.92	7.08	0.74	0.85
17	A'	775	739	64.23	1.52	0.66	0.79
18	A'	506	483	1.13	7.83	0.32	0.49
19	A'	199	190	5.58	0.94	0.67	0.80
20	A"	1015	969	0.00	6.06	0.75	0.86
21	A"	904	862	1.02	1.16	0.75	0.86
22	A"	848	809	5.11	0.31	0.75	0.86
23	A"	785	750	57.18	0.80	0.75	0.86
24	A"	661	631	1.67	3.12	0.75	0.86
25	A"	613	585	7.00	0.20	0.75	0.86
26	A"	294	281	11.35	0.61	0.75	0.86
27	A"	138	132	1.40	1.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17666.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 16859.2 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 HSEh1PBE/6-31G**

A	B	C
0.27345	0.07035	0.05595

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.505	-0.894
C2	-0.542	-1.735
C3	-1.724	-1.052
C4	0.000	0.368
C5	-1.371	0.321
C6	0.911	1.499
O7	2.122	1.421
H8	-0.301	-2.787
H9	-2.715	-1.482
H10	-2.035	1.174
H11	0.384	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3430	2.2349	1.3596	2.2349	2.4264	2.8227	2.0582	3.2734	3.2754	3.3727
C2	1.3430		1.3652	2.1719	2.2168	3.5448	4.1290	1.0796	2.1880	3.2696	4.3122
C3	2.2349	1.3652		2.2340	1.4181	3.6677	4.5720	2.2438	1.0799	2.2477	4.1109
C4	1.3596	2.1719	2.2340		1.3715	1.4517	2.3681	3.1702	3.2853	2.1888	2.1430
C5	2.2349	2.2168	1.4181	1.3715		2.5679	3.6613	3.2873	2.2486	1.0810	2.7797
C6	2.4264	3.5448	3.6677	1.4517	2.5679		1.2127	4.4541	4.6937	2.9645	1.1113
O7	2.8227	4.1290	4.5720	2.3681	3.6613	1.2127		4.8554	5.6403	4.1642	2.0333
H8	2.0582	1.0796	2.2438	3.1702	3.2873	4.4541	4.8554		2.7443	4.3240	5.3086
H9	3.2734	2.1880	1.0799	3.2853	2.2486	4.6937	5.6403	2.7443		2.7408	5.0272
H10	3.2754	3.2696	2.2477	2.1888	1.0810	2.9645	4.1642	4.3240	2.7408		2.7481
H11	3.3727	4.3122	4.1109	2.1430	2.7797	1.1113	2.0333	5.3086	5.0272	2.7481

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.225	O1	C2	H8	115.910
O1	C4	C5	109.836	O1	C4	C6	119.294
C2	O1	C4	106.962	C2	C3	C5	105.571
C2	C3	H9	126.585	C3	C2	H8	132.865
C3	C5	C4	106.406	C3	C5	H10	127.640
C4	C5	H10	125.954	C4	C6	O7	125.199
C4	C6	H11	112.792	C5	C3	H9	127.844
C5	C4	C6	130.870	O7	C6	H11	122.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.138
3	C	-0.187
4	C	0.244
5	C	-0.154
6	C	0.239
7	O	-0.417
8	H	0.161
9	H	0.147
10	H	0.152
11	H	0.095

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

	x	y	z	Total
	-3.963	-1.160	0.000	4.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.093	-2.781	0.000
y	-2.781	-33.113	0.000
z	0.000	0.000	-40.393

Traceless
	x	y	z
x	-6.340	-2.781	0.000
y	-2.781	8.630	0.000
z	0.000	0.000	-2.290

Polar
3z²-r²	-4.580
x²-y²	-9.980
xy	-2.781
xz	0.000
yz	0.000

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

	x	y	z
x	10.498	1.912	0.000
y	1.912	10.341	0.000
z	0.000	0.000	3.369

<r²> (average value of r²) Å²

<r²>	189.544
(<r²>)^1/2	13.767

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-342.999490
Energy at 298.15K	-343.004350
HF Energy	-342.999490
Nuclear repulsion energy	271.405446

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 HSEh1PBE/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'	3318	3166	0.28	161.47	0.12	0.21
2	A'	3307	3156	0.66	24.12	0.46	0.63
3	A'	3291	3141	0.72	88.04	0.73	0.84
4	A'	2960	2824	102.17	135.99	0.32	0.49
5	A'	1820	1736	259.62	95.88	0.35	0.51
6	A'	1647	1572	54.60	21.39	0.36	0.53
7	A'	1530	1460	116.72	161.78	0.31	0.48
8	A'	1470	1403	2.36	10.35	0.72	0.84
9	A'	1419	1354	13.92	20.71	0.39	0.56
10	A'	1286	1227	28.99	4.96	0.30	0.46
11	A'	1270	1212	0.48	4.02	0.55	0.71
12	A'	1208	1153	12.66	2.87	0.12	0.22
13	A'	1135	1083	22.86	14.18	0.31	0.48
14	A'	1046	998	39.89	1.76	0.22	0.36
15	A'	980	935	6.72	6.46	0.17	0.29
16	A'	902	860	7.26	6.19	0.75	0.86
17	A'	762	727	72.21	2.92	0.60	0.75
18	A'	503	480	1.10	6.33	0.37	0.54
19	A'	201	192	6.77	0.29	0.41	0.58
20	A"	1024	977	0.08	7.34	0.75	0.86
21	A"	911	870	1.43	1.50	0.75	0.86
22	A"	854	815	6.91	0.56	0.75	0.86
23	A"	784	748	52.80	0.79	0.75	0.86
24	A"	651	622	1.66	1.46	0.75	0.86
25	A"	614	586	9.91	0.50	0.75	0.86
26	A"	255	243	12.39	1.64	0.75	0.86
27	A"	163	155	2.63	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17655.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 16848.3 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 HSEh1PBE/6-31G**

A	B	C
0.27476	0.06866	0.05493

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.259
C2	1.093	-1.594
C3	-0.230	-1.931
C4	0.000	0.288
C5	-0.943	-0.706
C6	-0.094	1.737
O7	-1.149	2.338
H8	2.002	-2.178
H9	-0.636	-2.932
H10	-2.012	-0.551
H11	0.886	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3439	2.2329	1.3646	2.2380	2.4065	3.5363	2.0603	3.2712	3.2748	2.5433
C2	1.3439		1.3658	2.1764	2.2216	3.5361	4.5270	1.0795	2.1867	3.2756	3.8573
C3	2.2329	1.3658		2.2306	1.4173	3.6700	4.3670	2.2453	1.0801	2.2535	4.3347
C4	1.3646	2.1764	2.2306		1.3697	1.4518	2.3507	3.1757	3.2818	2.1794	2.1598
C5	2.2380	2.2216	1.4173	1.3697		2.5855	3.0511	3.2918	2.2470	1.0799	3.4822
C6	2.4065	3.5361	3.6700	1.4518	2.5855		1.2145	4.4401	4.6996	2.9845	1.1100
O7	3.5363	4.5270	4.3670	2.3507	3.0511	1.2145		5.5066	5.2949	3.0149	2.0366
H8	2.0603	1.0795	2.2453	3.1757	3.2918	4.4401	5.5066		2.7435	4.3304	4.5737
H9	3.2712	2.1867	1.0801	3.2818	2.2470	4.6996	5.2949	2.7435		2.7497	5.4080
H10	3.2748	3.2756	2.2535	2.1794	1.0799	2.9845	3.0149	4.3304	2.7497		4.0350
H11	2.5433	3.8573	4.3347	2.1598	3.4822	1.1100	2.0366	4.5737	5.4080	4.0350

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.977	O1	C2	H8	116.036
O1	C4	C5	109.866	O1	C4	C6	117.364
C2	O1	C4	106.937	C2	C3	C5	105.907
C2	C3	H9	126.366	C3	C2	H8	132.987
C3	C5	C4	106.312	C3	C5	H10	128.442
C4	C5	H10	125.246	C4	C6	O7	123.428
C4	C6	H11	114.274	C5	C3	H9	127.726
C5	C4	C6	132.769	O7	C6	H11	122.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.438
2	C	0.133
3	C	-0.186
4	C	0.234
5	C	-0.134
6	C	0.236
7	O	-0.421
8	H	0.159
9	H	0.147
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
	1.506	-3.240	0.000	3.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.943	3.760	0.000
y	3.760	-39.129	0.000
z	0.000	0.000	-40.362

Traceless
	x	y	z
x	1.803	3.760	0.000
y	3.760	0.024	0.000
z	0.000	0.000	-1.826

Polar
3z²-r²	-3.653
x²-y²	1.186
xy	3.760
xz	0.000
yz	0.000

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

	x	y	z
x	8.661	-1.140	0.000
y	-1.140	12.139	0.000
z	0.000	0.000	3.369

<r²> (average value of r²) Å²

<r²>	191.854
(<r²>)^1/2	13.851

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)