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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.011065
Energy at 298.15K	-343.015957
HF Energy	-343.011065
Nuclear repulsion energy	271.752260

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 PBE1PBE/aug-cc-pVDZ

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'	3306	3179	0.07	166.02	0.11	0.19
2	A'	3286	3160	0.41	46.85	0.37	0.54
3	A'	3275	3149	0.88	83.34	0.70	0.82
4	A'	2941	2828	89.13	145.15	0.30	0.46
5	A'	1792	1723	396.60	178.45	0.32	0.49
6	A'	1626	1563	12.37	8.83	0.46	0.63
7	A'	1529	1470	48.57	132.24	0.23	0.37
8	A'	1446	1390	38.83	37.06	0.47	0.64
9	A'	1385	1332	0.22	20.09	0.11	0.20
10	A'	1327	1276	42.08	9.32	0.41	0.58
11	A'	1247	1199	1.68	11.57	0.31	0.47
12	A'	1206	1159	6.91	3.99	0.07	0.14
13	A'	1116	1073	12.23	14.63	0.18	0.31
14	A'	1038	998	45.75	4.57	0.40	0.58
15	A'	957	921	16.67	7.73	0.08	0.15
16	A'	898	864	11.69	6.10	0.74	0.85
17	A'	770	740	62.48	1.34	0.63	0.77
18	A'	504	484	1.12	8.56	0.21	0.35
19	A'	202	194	6.17	0.93	0.67	0.80
20	A"	1007	968	0.15	1.17	0.75	0.86
21	A"	891	857	2.26	0.75	0.75	0.86
22	A"	844	812	2.59	0.94	0.75	0.86
23	A"	775	745	69.03	1.17	0.75	0.86
24	A"	660	634	0.23	0.80	0.75	0.86
25	A"	609	586	8.72	0.16	0.75	0.86
26	A"	299	288	13.86	0.37	0.75	0.86
27	A"	136	131	1.44	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17535.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16861.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.27296	0.06999	0.05571

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.893
C2	-0.522	-1.746
C3	-1.714	-1.075
C4	0.000	0.364
C5	-1.373	0.304
C6	0.893	1.511
O7	2.104	1.460
H8	-0.271	-2.802
H9	-2.704	-1.519
H10	-2.046	1.157
H11	0.348	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3444	2.2384	1.3597	2.2377	2.4332	2.8388	2.0647	3.2812	3.2820	3.3811
C2	1.3444		1.3680	2.1743	2.2204	3.5511	4.1449	1.0847	2.1938	3.2788	4.3185
C3	2.2384	1.3680		2.2382	1.4211	3.6716	4.5835	2.2502	1.0849	2.2564	4.1129
C4	1.3597	2.1743	2.2382		1.3744	1.4530	2.3727	3.1775	3.2951	2.1940	2.1477
C5	2.2377	2.2204	1.4211	1.3744		2.5667	3.6646	3.2959	2.2574	1.0858	2.7768
C6	2.4332	3.5511	3.6716	1.4530	2.5667		1.2130	4.4667	4.7025	2.9597	1.1148
O7	2.8388	4.1449	4.5835	2.3727	3.6646	1.2130		4.8792	5.6565	4.1614	2.0329
H8	2.0647	1.0847	2.2502	3.1775	3.2959	4.4667	4.8792		2.7505	4.3381	5.3214
H9	3.2812	2.1938	1.0849	3.2951	2.2574	4.7025	5.6565	2.7505		2.7553	5.0332
H10	3.2820	3.2788	2.2564	2.1940	1.0858	2.9597	4.1614	4.3381	2.7553		2.7370
H11	3.3811	4.3185	4.1129	2.1477	2.7768	1.1148	2.0329	5.3214	5.0332	2.7370

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	116.007
O1	C4	C5	109.855	O1	C4	C6	119.752
C2	O1	C4	107.039	C2	C3	C5	105.508
C2	C3	H9	126.472	C3	C2	H8	132.768
C3	C5	C4	106.373	C3	C5	H10	127.831
C4	C5	H10	125.796	C4	C6	O7	125.509
C4	C6	H11	112.861	C5	C3	H9	128.021
C5	C4	C6	130.393	O7	C6	H11	121.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.603
2	C	0.180
3	C	0.764
4	C	0.440
5	C	0.630
6	C	0.719
7	O	-0.588
8	H	-0.424
9	H	-0.410
10	H	-0.502
11	H	-0.206

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

	x	y	z	Total
	-4.169	-1.250	0.000	4.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.415	-3.230	0.000
y	-3.230	-34.040	0.000
z	0.000	0.000	-41.451

Traceless
	x	y	z
x	-6.669	-3.230	0.000
y	-3.230	8.892	0.000
z	0.000	0.000	-2.223

Polar
3z²-r²	-4.446
x²-y²	-10.374
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	12.081	2.195	0.000
y	2.195	12.118	0.000
z	0.000	0.000	5.945

<r²> (average value of r²) Å²

<r²>	190.962
(<r²>)^1/2	13.819

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.011727
Energy at 298.15K	-343.016584
HF Energy	-343.011727
Nuclear repulsion energy	270.946331

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 PBE1PBE/aug-cc-pVDZ

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'	3306	3179	0.09	175.73	0.11	0.19
2	A'	3294	3167	1.60	27.18	0.42	0.59
3	A'	3278	3152	0.54	84.54	0.73	0.84
4	A'	2957	2843	82.41	154.57	0.30	0.46
5	A'	1785	1717	324.55	139.23	0.35	0.52
6	A'	1636	1573	72.05	27.58	0.36	0.53
7	A'	1521	1463	113.21	217.63	0.24	0.39
8	A'	1450	1394	1.28	10.00	0.75	0.86
9	A'	1398	1344	13.68	24.42	0.36	0.53
10	A'	1272	1223	24.65	5.68	0.20	0.33
11	A'	1248	1200	0.07	5.43	0.61	0.76
12	A'	1192	1147	13.24	5.40	0.11	0.20
13	A'	1124	1080	27.78	18.46	0.16	0.28
14	A'	1032	992	42.76	3.07	0.34	0.51
15	A'	970	933	6.46	8.75	0.12	0.22
16	A'	898	864	7.38	4.94	0.73	0.84
17	A'	757	728	72.67	3.06	0.53	0.69
18	A'	500	481	1.10	6.30	0.24	0.39
19	A'	204	197	7.08	0.35	0.26	0.42
20	A"	1015	976	0.13	1.86	0.75	0.86
21	A"	897	862	1.94	0.88	0.75	0.86
22	A"	846	813	3.89	0.49	0.75	0.86
23	A"	774	745	65.60	1.58	0.75	0.86
24	A"	647	622	0.59	0.39	0.75	0.86
25	A"	611	587	10.93	0.20	0.75	0.86
26	A"	250	240	14.05	1.63	0.75	0.86
27	A"	158	152	2.92	0.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17509.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16836.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.27418	0.06836	0.05472

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.286
C2	1.060	-1.618
C3	-0.272	-1.931
C4	0.000	0.287
C5	-0.963	-0.691
C6	-0.055	1.739
O7	-1.090	2.374
H8	1.960	-2.223
H9	-0.697	-2.930
H10	-2.034	-0.514
H11	0.940	2.240

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3439	2.2354	1.3669	2.2414	2.4042	3.5372	2.0660	3.2780	3.2830	2.5433
C2	1.3439		1.3688	2.1795	2.2258	3.5371	4.5343	1.0846	2.1928	3.2850	3.8590
C3	2.2354	1.3688		2.2344	1.4200	3.6767	4.3825	2.2515	1.0851	2.2607	4.3433
C4	1.3669	2.1795	2.2344		1.3723	1.4536	2.3552	3.1843	3.2909	2.1859	2.1675
C5	2.2414	2.2258	1.4200	1.3723		2.5942	3.0677	3.3008	2.2549	1.0849	3.4943
C6	2.4042	3.5371	3.6767	1.4536	2.5942		1.2148	4.4448	4.7129	2.9993	1.1137
O7	3.5372	4.5343	4.3825	2.3552	3.0677	1.2148		5.5171	5.3187	3.0390	2.0349
H8	2.0660	1.0846	2.2515	3.1843	3.3008	4.4448	5.5171		2.7495	4.3442	4.5773
H9	3.2780	2.1928	1.0851	3.2909	2.2549	4.7129	5.3187	2.7495		2.7608	5.4223
H10	3.2830	3.2850	2.2607	2.1859	1.0849	2.9993	3.0390	4.3442	2.7608		4.0534
H11	2.5433	3.8590	4.3433	2.1675	3.4943	1.1137	2.0349	4.5773	5.4223	4.0534

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.975	O1	C2	H8	116.173
O1	C4	C5	109.827	O1	C4	C6	116.917
C2	O1	C4	107.026	C2	C3	C5	105.888
C2	C3	H9	126.268	C3	C2	H8	132.851
C3	C5	C4	106.283	C3	C5	H10	128.480
C4	C5	H10	125.237	C4	C6	O7	123.683
C4	C6	H11	114.543	C5	C3	H9	127.844
C5	C4	C6	133.256	O7	C6	H11	121.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.569
2	C	0.156
3	C	0.826
4	C	0.392
5	C	0.595
6	C	0.787
7	O	-0.586
8	H	-0.424
9	H	-0.406
10	H	-0.477
11	H	-0.294

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

	x	y	z	Total
	1.550	-3.385	0.000	3.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.757	4.299	0.000
y	4.299	-40.593	0.000
z	0.000	0.000	-41.407

Traceless
	x	y	z
x	2.244	4.299	0.000
y	4.299	-0.512	0.000
z	0.000	0.000	-1.732

Polar
3z²-r²	-3.464
x²-y²	1.837
xy	4.299
xz	0.000
yz	0.000

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

	x	y	z
x	10.006	-1.252	0.000
y	-1.252	14.095	0.000
z	0.000	0.000	5.899

<r²> (average value of r²) Å²

<r²>	193.235
(<r²>)^1/2	13.901

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)