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 mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.380056
Energy at 298.15K	-343.384971
HF Energy	-343.380056
Nuclear repulsion energy	273.113033

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 mPW1PW91/6-311+G(3df,2p)

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'	3296	3296	0.02	156.57	0.11	0.20
2	A'	3277	3277	0.31	44.71	0.42	0.60
3	A'	3267	3267	0.88	78.68	0.68	0.81
4	A'	2927	2927	89.47	132.98	0.31	0.48
5	A'	1803	1803	389.99	169.41	0.32	0.49
6	A'	1623	1623	12.87	9.39	0.48	0.65
7	A'	1525	1525	45.28	115.46	0.23	0.37
8	A'	1450	1450	44.54	47.86	0.41	0.58
9	A'	1404	1404	0.12	25.60	0.12	0.21
10	A'	1321	1321	45.60	7.03	0.52	0.69
11	A'	1259	1259	2.15	12.88	0.30	0.47
12	A'	1214	1214	7.54	4.51	0.12	0.21
13	A'	1126	1126	10.45	14.62	0.19	0.32
14	A'	1049	1049	44.55	5.03	0.44	0.61
15	A'	964	964	17.44	7.30	0.07	0.13
16	A'	906	906	12.54	6.29	0.73	0.85
17	A'	775	775	66.48	1.33	0.70	0.83
18	A'	505	505	1.01	8.04	0.21	0.34
19	A'	203	203	6.13	0.93	0.66	0.80
20	A"	1018	1018	0.08	1.12	0.75	0.86
21	A"	919	919	1.19	0.71	0.75	0.86
22	A"	864	864	3.61	1.12	0.75	0.86
23	A"	790	790	68.54	1.51	0.75	0.86
24	A"	663	663	0.42	0.91	0.75	0.86
25	A"	614	614	7.89	0.14	0.75	0.86
26	A"	297	297	13.80	0.37	0.75	0.86
27	A"	135	135	1.45	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17596.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17596.7 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.27622	0.07055	0.05620

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.891
C2	-0.519	-1.741
C3	-1.703	-1.074
C4	0.000	0.361
C5	-1.365	0.300
C6	0.887	1.507
O7	2.091	1.462
H8	-0.269	-2.788
H9	-2.685	-1.513
H10	-2.034	1.144
H11	0.341	2.470

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3382	2.2256	1.3538	2.2251	2.4264	2.8321	2.0524	3.2601	3.2614	3.3658
C2	1.3382		1.3592	2.1651	2.2093	3.5388	4.1315	1.0760	2.1785	3.2583	4.2982
C3	2.2256	1.3592		2.2272	1.4152	3.6564	4.5635	2.2343	1.0759	2.2423	4.0917
C4	1.3538	2.1651	2.2272		1.3660	1.4489	2.3629	3.1602	3.2747	2.1794	2.1367
C5	2.2251	2.2093	1.4152	1.3660		2.5546	3.6454	3.2762	2.2432	1.0770	2.7604
C6	2.4264	3.5388	3.6564	1.4489	2.5546		1.2043	4.4473	4.6778	2.9435	1.1075
O7	2.8321	4.1315	4.5635	2.3629	3.6454	1.2043		4.8613	5.6270	4.1368	2.0190
H8	2.0524	1.0760	2.2343	3.1602	3.2762	4.4473	4.8613		2.7315	4.3092	5.2933
H9	3.2601	2.1785	1.0759	3.2747	2.2432	4.6778	5.6270	2.7315		2.7355	5.0028
H10	3.2614	3.2583	2.2423	2.1794	1.0770	2.9435	4.1368	4.3092	2.7355		2.7206
H11	3.3658	4.2982	4.0917	2.1367	2.7604	1.1075	2.0190	5.2933	5.0028	2.7206

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.191	O1	C2	H8	116.026
O1	C4	C5	109.792	O1	C4	C6	119.896
C2	O1	C4	107.074	C2	C3	C5	105.541
C2	C3	H9	126.529	C3	C2	H8	132.783
C3	C5	C4	106.403	C3	C5	H10	127.728
C4	C5	H10	125.869	C4	C6	O7	125.640
C4	C6	H11	112.720	C5	C3	H9	127.930
C5	C4	C6	130.313	O7	C6	H11	121.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.728
2	C	0.247
3	C	-0.294
4	C	0.595
5	C	-0.219
6	C	0.561
7	O	-0.645
8	H	0.135
9	H	0.129
10	H	0.120
11	H	0.098

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

	x	y	z	Total
	-4.137	-1.242	0.000	4.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.181	-3.227	0.000
y	-3.227	-33.931	0.000
z	0.000	0.000	-41.206

Traceless
	x	y	z
x	-6.612	-3.227	0.000
y	-3.227	8.762	0.000
z	0.000	0.000	-2.150

Polar
3z²-r²	-4.301
x²-y²	-10.250
xy	-3.227
xz	0.000
yz	0.000

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

	x	y	z
x	11.835	2.154	0.000
y	2.154	11.869	0.000
z	0.000	0.000	5.872

<r²> (average value of r²) Å²

<r²>	189.355
(<r²>)^1/2	13.761

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.380771
Energy at 298.15K	-343.385653
HF Energy	-343.380771
Nuclear repulsion energy	272.302998

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 mPW1PW91/6-311+G(3df,2p)

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'	3296	3296	0.12	166.47	0.11	0.19
2	A'	3285	3285	1.27	23.98	0.47	0.64
3	A'	3270	3270	0.58	80.81	0.73	0.85
4	A'	2942	2942	82.76	141.66	0.31	0.48
5	A'	1798	1798	321.17	133.15	0.35	0.51
6	A'	1630	1630	66.35	24.05	0.38	0.55
7	A'	1515	1515	118.92	208.72	0.24	0.39
8	A'	1460	1460	3.27	10.15	0.73	0.85
9	A'	1411	1411	12.43	31.24	0.36	0.53
10	A'	1280	1280	26.21	6.15	0.37	0.54
11	A'	1253	1253	2.13	4.18	0.39	0.56
12	A'	1201	1201	15.74	7.69	0.15	0.26
13	A'	1132	1132	25.16	18.05	0.18	0.31
14	A'	1043	1043	40.67	3.91	0.40	0.57
15	A'	977	977	7.23	8.36	0.11	0.20
16	A'	906	906	8.06	5.01	0.74	0.85
17	A'	763	763	76.85	3.01	0.57	0.72
18	A'	503	503	0.80	5.81	0.24	0.39
19	A'	205	205	6.95	0.36	0.27	0.42
20	A"	1025	1025	0.06	2.09	0.75	0.86
21	A"	927	927	1.35	0.86	0.75	0.86
22	A"	870	870	5.18	0.60	0.75	0.86
23	A"	789	789	64.07	1.90	0.75	0.86
24	A"	651	651	0.88	0.40	0.75	0.86
25	A"	615	615	10.11	0.18	0.75	0.86
26	A"	248	248	14.03	1.53	0.75	0.86
27	A"	157	157	2.99	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17575.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17575.4 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.27776	0.06887	0.05519

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.233	-0.291
C2	1.048	-1.616
C3	-0.277	-1.922
C4	0.000	0.284
C5	-0.961	-0.684
C6	-0.050	1.733
O7	-1.073	2.371
H8	1.939	-2.220
H9	-0.704	-2.910
H10	-2.022	-0.507
H11	0.943	2.223

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3380	2.2225	1.3608	2.2284	2.3967	3.5224	2.0539	3.2570	3.2622	2.5309
C2	1.3380		1.3601	2.1706	2.2147	3.5250	4.5169	1.0759	2.1775	3.2644	3.8408
C3	2.2225	1.3601		2.2235	1.4142	3.6621	4.3664	2.2359	1.0761	2.2463	4.3205
C4	1.3608	2.1706	2.2235		1.3637	1.4497	2.3467	3.1671	3.2707	2.1713	2.1555
C5	2.2284	2.2147	1.4142	1.3637		2.5828	3.0572	3.2812	2.2409	1.0760	3.4742
C6	2.3967	3.5250	3.6621	1.4497	2.5828		1.2060	4.4252	4.6888	2.9847	1.1065
O7	3.5224	4.5169	4.3664	2.3467	3.0572	1.2060		5.4911	5.2941	3.0309	2.0210
H8	2.0539	1.0759	2.2359	3.1671	3.2812	4.4252	5.4911		2.7309	4.3153	4.5533
H9	3.2570	2.1775	1.0761	3.2707	2.2409	4.6888	5.2941	2.7309		2.7407	5.3902
H10	3.2622	3.2644	2.2463	2.1713	1.0760	2.9847	3.0309	4.3153	2.7407		4.0300
H11	2.5309	3.8408	4.3205	2.1555	3.4742	1.1065	2.0210	4.5533	5.3902	4.0300

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.921	O1	C2	H8	116.185
O1	C4	C5	109.754	O1	C4	C6	116.989
C2	O1	C4	107.078	C2	C3	C5	105.919
C2	C3	H9	126.325	C3	C2	H8	132.894
C3	C5	C4	106.327	C3	C5	H10	128.346
C4	C5	H10	125.327	C4	C6	O7	123.919
C4	C6	H11	114.300	C5	C3	H9	127.756
C5	C4	C6	133.257	O7	C6	H11	121.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.705
2	C	0.207
3	C	-0.241
4	C	0.445
5	C	-0.178
6	C	0.665
7	O	-0.696
8	H	0.136
9	H	0.128
10	H	0.131
11	H	0.108

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

	x	y	z	Total
	1.524	-3.368	0.000	3.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.557	4.260	0.000
y	4.260	-40.443	0.000
z	0.000	0.000	-41.157

Traceless
	x	y	z
x	2.242	4.260	0.000
y	4.260	-0.586	0.000
z	0.000	0.000	-1.657

Polar
3z²-r²	-3.313
x²-y²	1.885
xy	4.260
xz	0.000
yz	0.000

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

	x	y	z
x	9.798	-1.206	0.000
y	-1.206	13.816	0.000
z	0.000	0.000	5.823

<r²> (average value of r²) Å²

<r²>	191.637
(<r²>)^1/2	13.843

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)