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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-343.346345
Energy at 298.15K	-343.351168
HF Energy	-343.346345
Nuclear repulsion energy	271.152425

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 B3LYPultrafine/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'	3301	3162	0.53	141.08	0.14	0.25
2	A'	3278	3140	0.52	66.31	0.32	0.49
3	A'	3266	3129	1.64	79.66	0.70	0.82
4	A'	2922	2799	118.14	124.88	0.33	0.49
5	A'	1791	1716	303.25	121.04	0.33	0.49
6	A'	1620	1552	7.22	5.74	0.48	0.65
7	A'	1520	1456	48.52	86.65	0.34	0.51
8	A'	1446	1385	39.36	44.46	0.41	0.58
9	A'	1413	1354	0.06	17.11	0.13	0.22
10	A'	1304	1250	50.13	5.56	0.43	0.60
11	A'	1260	1207	1.48	10.04	0.45	0.62
12	A'	1205	1154	6.70	3.61	0.16	0.28
13	A'	1121	1074	8.18	10.56	0.37	0.54
14	A'	1052	1008	38.59	3.34	0.37	0.54
15	A'	952	912	19.46	6.84	0.13	0.22
16	A'	900	862	10.37	7.00	0.74	0.85
17	A'	768	735	64.35	1.82	0.63	0.77
18	A'	502	481	0.98	8.07	0.32	0.49
19	A'	201	193	5.24	0.94	0.68	0.81
20	A"	1009	966	0.05	6.40	0.75	0.86
21	A"	891	854	1.12	1.34	0.75	0.86
22	A"	837	802	6.62	0.35	0.75	0.86
23	A"	778	745	49.17	0.86	0.75	0.86
24	A"	654	626	1.53	3.08	0.75	0.86
25	A"	609	583	6.64	0.27	0.75	0.86
26	A"	292	279	10.36	0.62	0.75	0.86
27	A"	138	132	1.42	1.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17513.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 16777.8 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 B3LYPultrafine/6-31G*

A	B	C
0.27158	0.06973	0.05548

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.900
C2	-0.547	-1.744
C3	-1.730	-1.057
C4	0.000	0.372
C5	-1.374	0.321
C6	0.914	1.505
O7	2.129	1.430
H8	-0.304	-2.797
H9	-2.723	-1.483
H10	-2.041	1.172
H11	0.387	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3513	2.2435	1.3697	2.2437	2.4384	2.8382	2.0637	3.2834	3.2856	3.3858
C2	1.3513		1.3681	2.1856	2.2247	3.5619	4.1515	1.0800	2.1917	3.2771	4.3298
C3	2.2435	1.3681		2.2436	1.4230	3.6810	4.5907	2.2489	1.0808	2.2509	4.1254
C4	1.3697	2.1856	2.2436		1.3751	1.4554	2.3774	3.1833	3.2948	2.1926	2.1470
C5	2.2437	2.2247	1.4230	1.3751		2.5762	3.6745	3.2960	2.2525	1.0817	2.7895
C6	2.4384	3.5619	3.6810	1.4554	2.5762		1.2172	4.4705	4.7067	2.9740	1.1118
O7	2.8382	4.1515	4.5907	2.3774	3.6745	1.2172		4.8773	5.6593	4.1782	2.0353
H8	2.0637	1.0800	2.2489	3.1833	3.2960	4.4705	4.8773		2.7519	4.3324	5.3256
H9	3.2834	2.1917	1.0808	3.2948	2.2525	4.7067	5.6593	2.7519		2.7417	5.0409
H10	3.2856	3.2771	2.2509	2.1926	1.0817	2.9740	4.1782	4.3324	2.7417		2.7603
H11	3.3858	4.3298	4.1254	2.1470	2.7895	1.1118	2.0353	5.3256	5.0409	2.7603

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.180	O1	C2	H8	115.711
O1	C4	C5	109.657	O1	C4	C6	119.305
C2	O1	C4	106.880	C2	C3	C5	105.685
C2	C3	H9	126.613	C3	C2	H8	133.108
C3	C5	C4	106.598	C3	C5	H10	127.450
C4	C5	H10	125.953	C4	C6	O7	125.406
C4	C6	H11	112.824	C5	C3	H9	127.702
C5	C4	C6	131.038	O7	C6	H11	121.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.412
2	C	0.109
3	C	-0.183
4	C	0.295
5	C	-0.182
6	C	0.181
7	O	-0.406
8	H	0.172
9	H	0.156
10	H	0.161
11	H	0.109

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

	x	y	z	Total
	-3.996	-1.187	0.000	4.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.318	-2.778	0.000
y	-2.778	-33.510	0.000
z	0.000	0.000	-40.288

Traceless
	x	y	z
x	-6.419	-2.778	0.000
y	-2.778	8.293	0.000
z	0.000	0.000	-1.874

Polar
3z²-r²	-3.749
x²-y²	-9.808
xy	-2.778
xz	0.000
yz	0.000

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

	x	y	z
x	10.540	1.964	0.000
y	1.964	10.402	0.000
z	0.000	0.000	3.301

<r²> (average value of r²) Å²

<r²>	191.008
(<r²>)^1/2	13.821

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-343.348030
Energy at 298.15K	-343.352838
HF Energy	-343.348030
Nuclear repulsion energy	270.335333

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 B3LYPultrafine/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'	3301	3162	0.64	151.39	0.14	0.25
2	A'	3288	3150	0.08	36.12	0.29	0.46
3	A'	3271	3134	1.43	91.40	0.68	0.81
4	A'	2945	2821	111.09	134.99	0.33	0.50
5	A'	1785	1710	247.78	92.05	0.35	0.52
6	A'	1626	1558	54.03	18.55	0.36	0.53
7	A'	1510	1447	118.62	156.25	0.31	0.48
8	A'	1460	1399	2.59	7.37	0.75	0.86
9	A'	1415	1356	13.40	29.13	0.40	0.57
10	A'	1278	1225	28.60	4.75	0.47	0.64
11	A'	1240	1188	2.68	2.59	0.40	0.57
12	A'	1192	1142	12.77	4.97	0.13	0.23
13	A'	1124	1077	21.10	13.22	0.36	0.53
14	A'	1045	1001	35.43	1.66	0.23	0.37
15	A'	968	927	7.63	7.23	0.16	0.27
16	A'	900	862	7.50	6.27	0.75	0.86
17	A'	759	727	72.73	3.14	0.59	0.74
18	A'	497	476	1.01	6.50	0.37	0.54
19	A'	204	196	6.47	0.28	0.42	0.59
20	A"	1018	975	0.24	7.58	0.75	0.86
21	A"	901	863	1.59	1.74	0.75	0.86
22	A"	843	808	8.27	0.67	0.75	0.86
23	A"	775	742	45.14	0.81	0.75	0.86
24	A"	644	616	1.35	1.35	0.75	0.86
25	A"	609	584	9.44	0.61	0.75	0.86
26	A"	255	244	11.41	1.66	0.75	0.86
27	A"	161	154	2.69	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17506.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 16771.0 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 B3LYPultrafine/6-31G*

A	B	C
0.27306	0.06804	0.05447

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.271
C2	1.084	-1.612
C3	-0.246	-1.936
C4	0.000	0.291
C5	-0.950	-0.701
C6	-0.083	1.744
O7	-1.135	2.359
H8	1.989	-2.202
H9	-0.663	-2.933
H10	-2.019	-0.541
H11	0.901	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3523	2.2417	1.3749	2.2468	2.4181	3.5535	2.0659	3.2813	3.2852	2.5538
C2	1.3523		1.3687	2.1903	2.2295	3.5530	4.5491	1.0799	2.1904	3.2830	3.8750
C3	2.2417	1.3687		2.2403	1.4223	3.6833	4.3858	2.2504	1.0810	2.2563	4.3483
C4	1.3749	2.1903	2.2403		1.3733	1.4552	2.3590	3.1890	3.2914	2.1837	2.1641
C5	2.2468	2.2295	1.4223	1.3733		2.5937	3.0648	3.3005	2.2510	1.0806	3.4904
C6	2.4181	3.5530	3.6833	1.4552	2.5937		1.2192	4.4563	4.7127	2.9950	1.1101
O7	3.5535	4.5491	4.3858	2.3590	3.0648	1.2192		5.5281	5.3128	3.0314	2.0388
H8	2.0659	1.0799	2.2504	3.1890	3.3005	4.4563	5.5281		2.7510	4.3386	4.5910
H9	3.2813	2.1904	1.0810	3.2914	2.2510	4.7127	5.3128	2.7510		2.7497	5.4220
H10	3.2852	3.2830	2.2563	2.1837	1.0806	2.9950	3.0314	4.3386	2.7497		4.0452
H11	2.5538	3.8750	4.3483	2.1641	3.4904	1.1101	2.0388	4.5910	5.4220	4.0452

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.935	O1	C2	H8	115.834
O1	C4	C5	109.683	O1	C4	C6	117.361
C2	O1	C4	106.852	C2	C3	C5	106.017
C2	C3	H9	126.396	C3	C2	H8	133.230
C3	C5	C4	106.512	C3	C5	H10	128.184
C4	C5	H10	125.304	C4	C6	O7	123.547
C4	C6	H11	114.370	C5	C3	H9	127.587
C5	C4	C6	132.956	O7	C6	H11	122.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.432
2	C	0.104
3	C	-0.182
4	C	0.287
5	C	-0.164
6	C	0.180
7	O	-0.411
8	H	0.171
9	H	0.156
10	H	0.174
11	H	0.117

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

	x	y	z	Total
	1.439	-3.301	0.000	3.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.208	3.761	0.000
y	3.761	-39.504	0.000
z	0.000	0.000	-40.256

Traceless
	x	y	z
x	1.672	3.761	0.000
y	3.761	-0.272	0.000
z	0.000	0.000	-1.400

Polar
3z²-r²	-2.800
x²-y²	1.296
xy	3.761
xz	0.000
yz	0.000

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

	x	y	z
x	8.648	-1.134	0.000
y	-1.134	12.259	0.000
z	0.000	0.000	3.300

<r²> (average value of r²) Å²

<r²>	193.347
(<r²>)^1/2	13.905

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)