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/6-31+G**

	hartrees
Energy at 0K	-343.011284
Energy at 298.15K	-343.016162
HF Energy	-343.011284
Nuclear repulsion energy	272.003597

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/6-31+G**

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	3167	0.03	156.45	0.14	0.24
2	A'	3296	3147	0.40	62.61	0.39	0.56
3	A'	3284	3136	0.87	80.54	0.67	0.80
4	A'	2955	2822	94.94	143.43	0.35	0.52
5	A'	1804	1722	398.32	179.27	0.33	0.50
6	A'	1629	1556	12.19	8.00	0.47	0.64
7	A'	1531	1461	52.05	128.47	0.26	0.41
8	A'	1455	1390	41.67	42.67	0.46	0.63
9	A'	1402	1339	0.13	21.70	0.10	0.17
10	A'	1332	1272	44.97	8.08	0.49	0.65
11	A'	1261	1204	3.59	12.72	0.37	0.54
12	A'	1218	1163	7.60	4.63	0.08	0.15
13	A'	1126	1075	12.72	14.40	0.19	0.32
14	A'	1051	1004	45.68	4.57	0.46	0.63
15	A'	964	920	17.85	7.12	0.06	0.12
16	A'	901	860	12.02	7.65	0.74	0.85
17	A'	773	738	65.00	1.45	0.64	0.78
18	A'	505	482	1.12	8.34	0.26	0.41
19	A'	202	193	6.24	1.11	0.67	0.80
20	A"	1011	965	0.24	2.53	0.75	0.86
21	A"	905	864	1.20	0.86	0.75	0.86
22	A"	851	813	4.65	1.08	0.75	0.86
23	A"	782	747	78.00	1.32	0.75	0.86
24	A"	659	630	0.70	1.47	0.75	0.86
25	A"	608	580	8.39	0.16	0.75	0.86
26	A"	295	282	15.02	0.62	0.75	0.86
27	A"	138	131	1.44	1.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17626.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16830.0 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 HSEh1PBE/6-31+G**

A	B	C
0.27340	0.07013	0.05582

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.510	-0.893
C2	-0.531	-1.742
C3	-1.719	-1.064
C4	0.000	0.367
C5	-1.372	0.312
C6	0.901	1.505
O7	2.114	1.442
H8	-0.284	-2.793
H9	-2.707	-1.500
H10	-2.041	1.161
H11	0.370	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3436	2.2355	1.3591	2.2352	2.4293	2.8327	2.0589	3.2743	3.2759	3.3753
C2	1.3436		1.3668	2.1742	2.2190	3.5482	4.1393	1.0798	2.1893	3.2723	4.3160
C3	2.2355	1.3668		2.2363	1.4191	3.6689	4.5792	2.2463	1.0802	2.2491	4.1131
C4	1.3591	2.1742	2.2363		1.3734	1.4513	2.3716	3.1721	3.2881	2.1905	2.1447
C5	2.2352	2.2190	1.4191	1.3734		2.5670	3.6647	3.2898	2.2501	1.0813	2.7806
C6	2.4293	3.5482	3.6689	1.4513	2.5670		1.2146	4.4576	4.6949	2.9619	1.1099
O7	2.8327	4.1393	4.5792	2.3716	3.6647	1.2146		4.8665	5.6476	4.1644	2.0292
H8	2.0589	1.0798	2.2463	3.1721	3.2898	4.4576	4.8665		2.7470	4.3271	5.3123
H9	3.2743	2.1893	1.0802	3.2881	2.2501	4.6949	5.6476	2.7470		2.7430	5.0297
H10	3.2759	3.2723	2.2491	2.1905	1.0813	2.9619	4.1644	4.3271	2.7430		2.7475
H11	3.3753	4.3160	4.1131	2.1447	2.7806	1.1099	2.0292	5.3123	5.0297	2.7475

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.129	O1	C2	H8	115.910
O1	C4	C5	109.767	O1	C4	C6	119.587
C2	O1	C4	107.113	C2	C3	C5	105.582
C2	C3	H9	126.542	C3	C2	H8	132.961
C3	C5	C4	106.410	C3	C5	H10	127.664
C4	C5	H10	125.926	C4	C6	O7	125.411
C4	C6	H11	113.052	C5	C3	H9	127.876
C5	C4	C6	130.646	O7	C6	H11	121.537

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.211
2	C	0.070
3	C	-0.232
4	C	0.086
5	C	0.191
6	C	-0.186
7	O	-0.392
8	H	0.180
9	H	0.178
10	H	0.181
11	H	0.134

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

	x	y	z	Total
	-4.310	-1.200	0.000	4.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.712	-3.170	0.000
y	-3.170	-33.777	0.000
z	0.000	0.000	-41.586

Traceless
	x	y	z
x	-7.030	-3.170	0.000
y	-3.170	9.372	0.000
z	0.000	0.000	-2.341

Polar
3z²-r²	-4.683
x²-y²	-10.935
xy	-3.170
xz	0.000
yz	0.000

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

	x	y	z
x	11.833	2.096	0.000
y	2.096	11.398	0.000
z	0.000	0.000	5.311

<r²> (average value of r²) Å²

<r²>	190.655
(<r²>)^1/2	13.808

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-343.012486
Energy at 298.15K	-343.017335
HF Energy	-343.012486
Nuclear repulsion energy	271.150113

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/6-31+G**

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	3168	0.05	164.88	0.14	0.24
2	A'	3305	3155	1.56	35.69	0.31	0.48
3	A'	3289	3141	0.58	88.61	0.71	0.83
4	A'	2975	2841	83.07	147.80	0.34	0.51
5	A'	1797	1716	332.64	141.99	0.36	0.52
6	A'	1638	1564	69.12	24.81	0.39	0.56
7	A'	1522	1453	122.99	221.58	0.26	0.42
8	A'	1461	1395	2.16	10.04	0.75	0.86
9	A'	1411	1348	12.72	26.04	0.38	0.55
10	A'	1282	1224	29.47	5.78	0.35	0.52
11	A'	1261	1204	0.76	5.61	0.47	0.64
12	A'	1203	1148	16.69	5.86	0.14	0.24
13	A'	1132	1081	26.77	18.25	0.18	0.31
14	A'	1045	998	41.38	3.25	0.39	0.56
15	A'	977	932	6.39	8.26	0.10	0.19
16	A'	900	860	7.73	6.39	0.73	0.84
17	A'	760	726	74.92	3.43	0.55	0.71
18	A'	503	480	1.13	6.34	0.28	0.44
19	A'	205	196	7.21	0.49	0.38	0.55
20	A"	1018	972	0.14	3.87	0.75	0.86
21	A"	913	872	1.56	1.09	0.75	0.86
22	A"	857	818	6.40	0.49	0.75	0.86
23	A"	781	746	72.37	1.73	0.75	0.86
24	A"	647	618	1.22	0.55	0.75	0.86
25	A"	609	581	10.81	0.21	0.75	0.86
26	A"	251	239	15.54	1.90	0.75	0.86
27	A"	159	151	2.96	0.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17608.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16812.1 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 HSEh1PBE/6-31+G**

A	B	C
0.27482	0.06841	0.05478

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.240	-0.288
C2	1.057	-1.620
C3	-0.275	-1.929
C4	0.000	0.287
C5	-0.963	-0.689
C6	-0.051	1.738
O7	-1.087	2.376
H8	1.954	-2.221
H9	-0.701	-2.922
H10	-2.029	-0.513
H11	0.940	2.234

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3439	2.2329	1.3663	2.2389	2.4018	3.5366	2.0610	3.2714	3.2764	2.5401
C2	1.3439		1.3675	2.1799	2.2244	3.5354	4.5344	1.0797	2.1880	3.2786	3.8557
C3	2.2329	1.3675		2.2328	1.4182	3.6735	4.3809	2.2476	1.0804	2.2543	4.3370
C4	1.3663	2.1799	2.2328		1.3711	1.4518	2.3548	3.1793	3.2842	2.1811	2.1627
C5	2.2389	2.2244	1.4182	1.3711		2.5926	3.0676	3.2948	2.2480	1.0804	3.4884
C6	2.4018	3.5354	3.6735	1.4518	2.5926		1.2166	4.4376	4.7046	2.9967	1.1085
O7	3.5366	4.5344	4.3809	2.3548	3.0676	1.2166		5.5117	5.3118	3.0392	2.0316
H8	2.0610	1.0797	2.2476	3.1793	3.2948	4.4376	5.5117		2.7456	4.3336	4.5695
H9	3.2714	2.1880	1.0804	3.2842	2.2480	4.7046	5.3118	2.7456		2.7503	5.4111
H10	3.2764	3.2786	2.2543	2.1811	1.0804	2.9967	3.0392	4.3336	2.7503		4.0456
H11	2.5401	3.8557	4.3370	2.1627	3.4884	1.1085	2.0316	4.5695	5.4111	4.0456

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.872	O1	C2	H8	116.077
O1	C4	C5	109.744	O1	C4	C6	116.887
C2	O1	C4	107.086	C2	C3	C5	105.961
C2	C3	H9	126.319	C3	C2	H8	133.051
C3	C5	C4	106.338	C3	C5	H10	128.401
C4	C5	H10	125.261	C4	C6	O7	123.654
C4	C6	H11	114.613	C5	C3	H9	127.720
C5	C4	C6	133.369	O7	C6	H11	121.733

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.214
2	C	0.048
3	C	-0.207
4	C	-0.166
5	C	0.263
6	C	-0.001
7	O	-0.417
8	H	0.178
9	H	0.178
10	H	0.196
11	H	0.143

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

	x	y	z	Total
	1.561	-3.497	0.000	3.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.852	4.390	0.000
y	4.390	-40.620	0.000
z	0.000	0.000	-41.522

Traceless
	x	y	z
x	2.219	4.390	0.000
y	4.390	-0.433	0.000
z	0.000	0.000	-1.786

Polar
3z²-r²	-3.572
x²-y²	1.768
xy	4.390
xz	0.000
yz	0.000

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

	x	y	z
x	9.649	-1.255	0.000
y	-1.255	13.472	0.000
z	0.000	0.000	5.253

<r²> (average value of r²) Å²

<r²>	193.055
(<r²>)^1/2	13.894

All results from a given calculation for C₅H₄O₂ (furfural)

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

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/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)