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 B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.504949
Energy at 298.15K	-343.509841
HF Energy	-343.504949
Nuclear repulsion energy	272.116630

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 B3LYP/aug-cc-pVQZ

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'	3273	3171	0.01	153.38	0.12	0.21
2	A'	3254	3153	0.26	59.88	0.33	0.50
3	A'	3244	3143	1.02	77.23	0.69	0.82
4	A'	2898	2808	94.63	147.15	0.31	0.47
5	A'	1757	1702	383.18	172.63	0.32	0.49
6	A'	1599	1549	11.57	6.69	0.54	0.70
7	A'	1503	1457	42.62	108.75	0.23	0.37
8	A'	1431	1387	43.87	53.98	0.40	0.57
9	A'	1400	1356	0.96	31.81	0.12	0.22
10	A'	1289	1249	50.67	6.56	0.66	0.79
11	A'	1251	1212	1.50	12.84	0.27	0.42
12	A'	1185	1148	7.51	6.05	0.11	0.20
13	A'	1112	1077	7.87	14.79	0.21	0.34
14	A'	1042	1010	42.61	5.16	0.47	0.64
15	A'	948	918	18.86	8.72	0.09	0.16
16	A'	904	876	11.30	5.97	0.74	0.85
17	A'	767	744	66.99	1.55	0.65	0.79
18	A'	502	486	0.93	8.59	0.20	0.33
19	A'	207	200	5.77	0.89	0.67	0.80
20	A"	1011	980	0.13	1.17	0.75	0.86
21	A"	917	889	0.91	0.66	0.75	0.86
22	A"	859	832	4.40	1.18	0.75	0.86
23	A"	784	759	65.43	1.57	0.75	0.86
24	A"	659	639	0.19	0.82	0.75	0.86
25	A"	612	593	8.06	0.16	0.75	0.86
26	A"	296	287	13.55	0.36	0.75	0.86
27	A"	135	131	1.48	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17419.3 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 16877.5 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 B3LYP/aug-cc-pVQZ

A	B	C
0.27431	0.07002	0.05578

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.896
C2	-0.525	-1.750
C3	-1.709	-1.076
C4	0.000	0.366
C5	-1.368	0.302
C6	0.890	1.512
O7	2.099	1.467
H8	-0.279	-2.796
H9	-2.692	-1.511
H10	-2.038	1.143
H11	0.347	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3475	2.2334	1.3642	2.2335	2.4372	2.8430	2.0602	3.2678	3.2697	3.3774
C2	1.3475		1.3616	2.1799	2.2174	3.5559	4.1508	1.0750	2.1797	3.2647	4.3156
C3	2.2334	1.3616		2.2359	1.4192	3.6680	4.5782	2.2366	1.0752	2.2438	4.1048
C4	1.3642	2.1799	2.2359		1.3691	1.4514	2.3696	3.1744	3.2818	2.1813	2.1392
C5	2.2335	2.2174	1.4192	1.3691		2.5620	3.6567	3.2834	2.2450	1.0762	2.7698
C6	2.4372	3.5559	3.6680	1.4514	2.5620		1.2091	4.4643	4.6876	2.9515	1.1070
O7	2.8430	4.1508	4.5782	2.3696	3.6567	1.2091		4.8810	5.6406	4.1493	2.0220
H8	2.0602	1.0750	2.2366	3.1744	3.2834	4.4643	4.8810		2.7337	4.3144	5.3100
H9	3.2678	2.1797	1.0752	3.2818	2.2450	4.6876	5.6406	2.7337		2.7339	5.0140
H10	3.2697	3.2647	2.2438	2.1813	1.0762	2.9515	4.1493	4.3144	2.7339		2.7326
H11	3.3774	4.3156	4.1048	2.1392	2.7698	1.1070	2.0220	5.3100	5.0140	2.7326

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.054	O1	C2	H8	116.059
O1	C4	C5	109.596	O1	C4	C6	119.870
C2	O1	C4	107.003	C2	C3	C5	105.745
C2	C3	H9	126.483	C3	C2	H8	132.888
C3	C5	C4	106.602	C3	C5	H10	127.559
C4	C5	H10	125.839	C4	C6	O7	125.669
C4	C6	H11	112.777	C5	C3	H9	127.772
C5	C4	C6	130.534	O7	C6	H11	121.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.494
2	C	-0.298
3	C	-0.539
4	C	0.057
5	C	-0.381
6	C	0.455
7	O	-0.656
8	H	0.649
9	H	0.484
10	H	0.436
11	H	0.288

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

	x	y	z	Total
	-4.200	-1.259	0.000	4.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.803	-3.230	0.000
y	-3.230	-34.564	0.000
z	0.000	0.000	-41.359

Traceless
	x	y	z
x	-6.841	-3.230	0.000
y	-3.230	8.517	0.000
z	0.000	0.000	-1.676

Polar
3z²-r²	-3.352
x²-y²	-10.239
xy	-3.230
xz	0.000
yz	0.000

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

	x	y	z
x	12.139	2.211	0.000
y	2.211	12.243	0.000
z	0.000	0.000	6.039

<r²> (average value of r²) Å²

<r²>	190.822
(<r²>)^1/2	13.814

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.505813
Energy at 298.15K	-343.510674
HF Energy	-343.505813
Nuclear repulsion energy	271.288110

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 B3LYP/aug-cc-pVQZ

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'	3273	3172	0.02	162.00	0.12	0.21
2	A'	3262	3160	0.93	35.12	0.30	0.47
3	A'	3247	3146	0.75	84.05	0.70	0.82
4	A'	2916	2825	86.16	155.38	0.31	0.47
5	A'	1753	1698	307.37	132.32	0.35	0.52
6	A'	1605	1555	68.33	20.60	0.39	0.56
7	A'	1491	1445	121.48	212.49	0.24	0.38
8	A'	1446	1401	2.35	5.60	0.72	0.84
9	A'	1401	1358	14.10	42.15	0.37	0.54
10	A'	1272	1233	26.34	5.93	0.44	0.61
11	A'	1217	1179	4.78	1.90	0.32	0.49
12	A'	1177	1140	14.23	13.12	0.10	0.19
13	A'	1116	1081	25.15	16.69	0.25	0.40
14	A'	1037	1005	38.08	3.97	0.44	0.61
15	A'	962	933	8.03	10.05	0.12	0.21
16	A'	904	876	7.84	4.89	0.73	0.85
17	A'	759	735	77.59	3.18	0.54	0.70
18	A'	497	482	0.82	6.15	0.23	0.37
19	A'	210	203	6.75	0.33	0.24	0.39
20	A"	1018	986	0.13	1.99	0.75	0.86
21	A"	925	896	1.01	0.89	0.75	0.86
22	A"	864	837	6.02	0.56	0.75	0.86
23	A"	782	758	60.92	2.00	0.75	0.86
24	A"	647	627	0.36	0.36	0.75	0.86
25	A"	613	594	10.59	0.22	0.75	0.86
26	A"	250	242	13.77	1.64	0.75	0.86
27	A"	156	151	3.13	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17400.2 cm^-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 16859.1 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 B3LYP/aug-cc-pVQZ

A	B	C
0.27609	0.06830	0.05476

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

Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.238	-0.303
C2	1.037	-1.636
C3	-0.294	-1.925
C4	0.000	0.288
C5	-0.968	-0.677
C6	-0.036	1.739
O7	-1.057	2.390
H8	1.920	-2.249
H9	-0.732	-2.907
H10	-2.028	-0.495
H11	0.960	2.220

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3473	2.2307	1.3718	2.2373	2.4074	3.5388	2.0614	3.2650	3.2712	2.5386
C2	1.3473		1.3626	2.1854	2.2227	3.5416	4.5383	1.0749	2.1789	3.2705	3.8564
C3	2.2307	1.3626		2.2323	1.4181	3.6734	4.3822	2.2381	1.0755	2.2472	4.3304
C4	1.3718	2.1854	2.2323		1.3669	1.4520	2.3533	3.1814	3.2779	2.1737	2.1574
C5	2.2373	2.2227	1.4181	1.3669		2.5901	3.0688	3.2882	2.2424	1.0753	3.4800
C6	2.4074	3.5416	3.6734	1.4520	2.5901		1.2110	4.4420	4.6984	2.9934	1.1058
O7	3.5388	4.5383	4.3822	2.3533	3.0688	1.2110		5.5123	5.3075	3.0443	2.0243
H8	2.0614	1.0749	2.2381	3.1814	3.2882	4.4420	5.5123		2.7331	4.3201	4.5705
H9	3.2650	2.1789	1.0755	3.2779	2.2424	4.6984	5.3075	2.7331		2.7381	5.3991
H10	3.2712	3.2705	2.2472	2.1737	1.0753	2.9934	3.0443	4.3201	2.7381		4.0370
H11	2.5386	3.8564	4.3304	2.1574	3.4800	1.1058	2.0243	4.5705	5.3991	4.0370

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.812	O1	C2	H8	116.205
O1	C4	C5	109.555	O1	C4	C6	116.953
C2	O1	C4	106.977	C2	C3	C5	106.118
C2	C3	H9	126.284	C3	C2	H8	132.983
C3	C5	C4	106.539	C3	C5	H10	128.124
C4	C5	H10	125.337	C4	C6	O7	123.935
C4	C6	H11	114.338	C5	C3	H9	127.598
C5	C4	C6	133.492	O7	C6	H11	121.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.580
2	C	-0.310
3	C	-0.593
4	C	0.085
5	C	-0.279
6	C	0.310
7	O	-0.663
8	H	0.662
9	H	0.473
10	H	0.492
11	H	0.403

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

	x	y	z	Total
	1.462	-3.443	0.000	3.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.137	4.297	0.000
y	4.297	-41.165	0.000
z	0.000	0.000	-41.312

Traceless
	x	y	z
x	2.102	4.297	0.000
y	4.297	-0.941	0.000
z	0.000	0.000	-1.161

Polar
3z²-r²	-2.321
x²-y²	2.029
xy	4.297
xz	0.000
yz	0.000

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

	x	y	z
x	10.048	-1.201	0.000
y	-1.201	14.254	0.000
z	0.000	0.000	5.992

<r²> (average value of r²) Å²

<r²>	193.194
(<r²>)^1/2	13.899

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)