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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-341.388868
Energy at 298.15K	-341.394061
HF Energy	-341.388868
Nuclear repulsion energy	274.730993

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 HF/6-31G(2df,p)

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'	3437	3112	1.86	126.67	0.12	0.21
2	A'	3414	3092	0.57	42.49	0.44	0.62
3	A'	3402	3081	3.09	77.38	0.65	0.79
4	A'	3120	2825	91.65	100.69	0.32	0.48
5	A'	1998	1809	406.22	147.42	0.30	0.46
6	A'	1775	1608	4.56	31.51	0.41	0.59
7	A'	1654	1498	56.20	124.13	0.27	0.43
8	A'	1551	1405	47.50	61.81	0.35	0.52
9	A'	1525	1381	3.71	10.78	0.12	0.21
10	A'	1394	1262	49.22	4.31	0.48	0.65
11	A'	1339	1213	14.57	19.87	0.41	0.59
12	A'	1289	1167	19.28	5.74	0.25	0.40
13	A'	1203	1089	6.64	13.59	0.54	0.70
14	A'	1095	992	36.73	12.48	0.46	0.63
15	A'	1032	934	26.84	3.57	0.08	0.14
16	A'	970	878	13.93	8.02	0.70	0.82
17	A'	821	743	82.40	1.70	0.72	0.84
18	A'	535	484	1.20	4.66	0.26	0.42
19	A'	217	197	7.91	0.87	0.61	0.76
20	A"	1138	1030	0.67	6.40	0.75	0.86
21	A"	1015	919	1.26	1.48	0.75	0.86
22	A"	966	875	5.89	1.13	0.75	0.86
23	A"	878	795	54.45	0.36	0.75	0.86
24	A"	712	645	2.37	3.02	0.75	0.86
25	A"	657	595	10.28	0.68	0.75	0.86
26	A"	311	281	15.73	0.56	0.75	0.86
27	A"	143	130	3.21	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18794.7 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17018.6 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 HF/6-31G(2df,p)

A	B	C
0.28059	0.07111	0.05673

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.491	-0.894
C2	-0.548	-1.723
C3	-1.712	-1.053
C4	0.000	0.356
C5	-1.345	0.330
C6	0.919	1.494
O7	2.099	1.417
H8	-0.319	-2.767
H9	-2.695	-1.474
H10	-1.995	1.180
H11	0.403	2.461

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3286	2.2084	1.3427	2.2065	2.4259	2.8155	2.0403	3.2377	3.2379	3.3559
C2	1.3286		1.3425	2.1491	2.2021	3.5350	4.1063	1.0689	2.1611	3.2436	4.2898
C3	2.2084	1.3425		2.2171	1.4316	3.6619	4.5414	2.2078	1.0689	2.2516	4.1012
C4	1.3427	2.1491	2.2171		1.3450	1.4629	2.3520	3.1386	3.2568	2.1590	2.1432
C5	2.2065	2.2021	1.4316	1.3450		2.5453	3.6111	3.2624	2.2530	1.0703	2.7554
C6	2.4259	3.5350	3.6619	1.4629	2.5453		1.1824	4.4368	4.6759	2.9313	1.0961
O7	2.8155	4.1063	4.5414	2.3520	3.6111	1.1824		4.8323	5.5976	4.1012	1.9916
H8	2.0403	1.0689	2.2078	3.1386	3.2624	4.4368	4.8323		2.7045	4.2880	5.2770
H9	3.2377	2.1611	1.0689	3.2568	2.2530	4.6759	5.5976	2.7045		2.7443	5.0072
H10	3.2379	3.2436	2.2516	2.1590	1.0703	2.9313	4.1012	4.2880	2.7443		2.7186
H11	3.3559	4.2898	4.1012	2.1432	2.7554	1.0961	1.9916	5.2770	5.0072	2.7186

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.536	O1	C2	H8	116.226
O1	C4	C5	110.367	O1	C4	C6	119.633
C2	O1	C4	107.128	C2	C3	C5	105.038
C2	C3	H9	126.963	C3	C2	H8	132.238
C3	C5	C4	105.931	C3	C5	H10	127.708
C4	C5	H10	126.361	C4	C6	O7	125.198
C4	C6	H11	112.976	C5	C3	H9	127.999
C5	C4	C6	130.000	O7	C6	H11	121.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.324
2	C	0.064
3	C	-0.237
4	C	0.261
5	C	-0.259
6	C	0.209
7	O	-0.381
8	H	0.191
9	H	0.173
10	H	0.179
11	H	0.124

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

	x	y	z	Total
	-4.083	-0.776	0.000	4.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.011	-2.959	0.000
y	-2.959	-32.845	0.000
z	0.000	0.000	-40.600

Traceless
	x	y	z
x	-7.288	-2.959	0.000
y	-2.959	9.460	0.000
z	0.000	0.000	-2.172

Polar
3z²-r²	-4.344
x²-y²	-11.166
xy	-2.959
xz	0.000
yz	0.000

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

	x	y	z
x	10.076	1.408	0.000
y	1.408	9.407	0.000
z	0.000	0.000	3.929

<r²> (average value of r²) Å²

<r²>	187.425
(<r²>)^1/2	13.690

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-341.390156
Energy at 298.15K	-341.395316
HF Energy	-341.390156
Nuclear repulsion energy	273.868021

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 HF/6-31G(2df,p)

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'	3437	3112	1.96	135.50	0.12	0.21
2	A'	3424	3101	0.08	23.36	0.41	0.58
3	A'	3408	3086	1.90	78.34	0.74	0.85
4	A'	3135	2839	88.58	112.22	0.31	0.47
5	A'	1991	1803	336.03	97.69	0.32	0.48
6	A'	1782	1614	45.84	51.28	0.38	0.55
7	A'	1643	1487	119.93	208.67	0.27	0.42
8	A'	1567	1419	15.11	22.27	0.54	0.70
9	A'	1511	1368	14.30	25.94	0.39	0.57
10	A'	1362	1233	18.70	6.44	0.66	0.80
11	A'	1334	1208	19.16	5.25	0.12	0.22
12	A'	1272	1151	26.42	8.23	0.14	0.24
13	A'	1203	1089	22.57	16.86	0.62	0.76
14	A'	1091	988	30.16	13.16	0.40	0.57
15	A'	1047	948	17.15	4.26	0.24	0.39
16	A'	969	877	10.24	6.77	0.73	0.85
17	A'	812	735	105.47	2.70	0.74	0.85
18	A'	528	478	1.48	3.48	0.28	0.44
19	A'	222	201	7.55	0.33	0.39	0.56
20	A"	1147	1039	0.95	7.54	0.75	0.86
21	A"	1018	922	2.37	2.49	0.75	0.86
22	A"	979	887	5.01	0.50	0.75	0.86
23	A"	880	797	52.15	0.39	0.75	0.86
24	A"	702	635	2.25	1.40	0.75	0.86
25	A"	657	595	13.18	1.06	0.75	0.86
26	A"	263	238	13.68	1.45	0.75	0.86
27	A"	162	146	7.15	0.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18771.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 16997.8 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 HF/6-31G(2df,p)

A	B	C
0.28312	0.06930	0.05567

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.226	-0.284
C2	1.053	-1.603
C3	-0.251	-1.924
C4	0.000	0.276
C5	-0.949	-0.675
C6	-0.069	1.739
O7	-1.086	2.347
H8	1.941	-2.198
H9	-0.667	-2.908
H10	-2.005	-0.505
H11	0.906	2.237

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3299	2.2068	1.3481	2.2105	2.4024	3.5024	2.0424	3.2360	3.2387	2.5413
C2	1.3299		1.3427	2.1534	2.2069	3.5250	4.4913	1.0688	2.1596	3.2490	3.8424
C3	2.2068	1.3427		2.2136	1.4310	3.6669	4.3512	2.2089	1.0691	2.2561	4.3183
C4	1.3481	2.1534	2.2136		1.3433	1.4648	2.3383	3.1439	3.2532	2.1514	2.1603
C5	2.2105	2.2069	1.4310	1.3433		2.5688	3.0245	3.2669	2.2514	1.0691	3.4524
C6	2.4024	3.5250	3.6669	1.4648	2.5688		1.1841	4.4200	4.6854	2.9629	1.0953
O7	3.5024	4.4913	4.3512	2.3383	3.0245	1.1841		5.4599	5.2717	2.9959	1.9947
H8	2.0424	1.0688	2.2089	3.1439	3.2669	4.4200	5.4599		2.7033	4.2936	4.5535
H9	3.2360	2.1596	1.0691	3.2532	2.2514	4.6854	5.2717	2.7033		2.7508	5.3803
H10	3.2387	3.2490	2.2561	2.1514	1.0691	2.9629	2.9959	4.2936	2.7508		3.9987
H11	2.5413	3.8424	4.3183	2.1603	3.4524	1.0953	1.9947	4.5535	5.3803	3.9987

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.321	O1	C2	H8	116.321
O1	C4	C5	110.432	O1	C4	C6	117.257
C2	O1	C4	107.045	C2	C3	C5	105.387
C2	C3	H9	126.751	C3	C2	H8	132.357
C3	C5	C4	105.814	C3	C5	H10	128.363
C4	C5	H10	125.822	C4	C6	O7	123.611
C4	C6	H11	114.326	C5	C3	H9	127.862
C5	C4	C6	132.311	O7	C6	H11	122.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.346
2	C	0.053
3	C	-0.230
4	C	0.252
5	C	-0.244
6	C	0.205
7	O	-0.380
8	H	0.189
9	H	0.173
10	H	0.195
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
	1.544	-3.032	0.000	3.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.256	4.327	0.000
y	4.327	-39.558	0.000
z	0.000	0.000	-40.569

Traceless
	x	y	z
x	1.808	4.327	0.000
y	4.327	-0.146	0.000
z	0.000	0.000	-1.662

Polar
3z²-r²	-3.323
x²-y²	1.302
xy	4.327
xz	0.000
yz	0.000

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

	x	y	z
x	8.411	-0.721	0.000
y	-0.721	10.945	0.000
z	0.000	0.000	3.923

<r²> (average value of r²) Å²

<r²>	189.817
(<r²>)^1/2	13.777

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)