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/SDD

	hartrees
Energy at 0K	-343.292191
Energy at 298.15K	-343.297002
HF Energy	-343.292191
Nuclear repulsion energy	267.134056

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/SDD

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'	3335	3205	0.13	126.97	0.14	0.25
2	A'	3302	3174	0.52	58.37	0.31	0.47
3	A'	3286	3158	1.74	63.32	0.70	0.82
4	A'	2983	2868	95.66	106.47	0.32	0.48
5	A'	1676	1611	303.96	186.37	0.31	0.47
6	A'	1583	1522	5.04	0.48	0.70	0.82
7	A'	1491	1433	44.60	115.99	0.37	0.54
8	A'	1424	1369	41.73	59.47	0.25	0.39
9	A'	1392	1338	0.37	13.03	0.32	0.49
10	A'	1286	1236	34.86	4.93	0.72	0.84
11	A'	1248	1200	3.83	8.06	0.47	0.64
12	A'	1171	1125	8.77	8.80	0.11	0.20
13	A'	1078	1036	9.38	11.37	0.42	0.59
14	A'	1054	1013	40.34	3.52	0.33	0.49
15	A'	916	880	17.08	8.37	0.14	0.25
16	A'	897	862	11.33	11.14	0.65	0.79
17	A'	750	721	62.98	2.64	0.58	0.74
18	A'	497	478	1.49	10.57	0.33	0.50
19	A'	202	194	5.16	1.76	0.66	0.79
20	A"	999	960	3.39	1.14	0.75	0.86
21	A"	940	903	0.20	0.10	0.75	0.86
22	A"	875	841	13.52	2.55	0.75	0.86
23	A"	797	767	97.42	1.32	0.75	0.86
24	A"	646	621	0.18	2.90	0.75	0.86
25	A"	608	584	9.90	0.76	0.75	0.86
26	A"	287	276	19.92	0.60	0.75	0.86
27	A"	137	132	1.76	1.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17427.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 16753.5 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/SDD

A	B	C
0.26476	0.06743	0.05374

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.542	-0.915
C2	-0.526	-1.799
C3	-1.723	-1.108
C4	0.000	0.379
C5	-1.386	0.289
C6	0.874	1.546
O7	2.123	1.531
H8	-0.271	-2.848
H9	-2.712	-1.542
H10	-2.074	1.123
H11	0.309	2.499

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3860	2.2731	1.4024	2.2732	2.4837	2.9127	2.0966	3.3134	3.3158	3.4222
C2	1.3860		1.3826	2.2404	2.2590	3.6266	4.2551	1.0786	2.2013	3.3073	4.3788
C3	2.2731	1.3826		2.2760	1.4377	3.7137	4.6646	2.2655	1.0796	2.2591	4.1407
C4	1.4024	2.2404	2.2760		1.3892	1.4585	2.4155	3.2375	3.3230	2.2032	2.1431
C5	2.2732	2.2590	1.4377	1.3892		2.5861	3.7224	3.3291	2.2606	1.0807	2.7854
C6	2.4837	3.6266	3.7137	1.4585	2.5861		1.2492	4.5407	4.7323	2.9774	1.1075
O7	2.9127	4.2551	4.6646	2.4155	3.7224	1.2492		4.9905	5.7287	4.2161	2.0559
H8	2.0966	1.0786	2.2655	3.2375	3.3291	4.5407	4.9905		2.7678	4.3608	5.3782
H9	3.3134	2.2013	1.0796	3.3230	2.2606	4.7323	5.7287	2.7678		2.7407	5.0455
H10	3.3158	3.3073	2.2591	2.2032	1.0807	2.9774	4.2161	4.3608	2.7407		2.7513
H11	3.4222	4.3788	4.1407	2.1431	2.7854	1.1075	2.0559	5.3782	5.0455	2.7513

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.374	O1	C2	H8	116.009
O1	C4	C5	109.037	O1	C4	C6	120.479
C2	O1	C4	106.923	C2	C3	C5	106.433
C2	C3	H9	126.341	C3	C2	H8	133.617
C3	C5	C4	107.233	C3	C5	H10	126.967
C4	C5	H10	125.800	C4	C6	O7	126.098
C4	C6	H11	112.550	C5	C3	H9	127.226
C5	C4	C6	130.485	O7	C6	H11	121.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.229
2	C	-0.114
3	C	-0.238
4	C	0.304
5	C	-0.350
6	C	-0.119
7	O	-0.218
8	H	0.268
9	H	0.260
10	H	0.263
11	H	0.173

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

	x	y	z	Total
	-4.979	-1.186	0.000	5.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.398	-3.455	0.000
y	-3.455	-33.384	0.000
z	0.000	0.000	-41.691

Traceless
	x	y	z
x	-7.861	-3.455	0.000
y	-3.455	10.161	0.000
z	0.000	0.000	-2.300

Polar
3z²-r²	-4.600
x²-y²	-12.015
xy	-3.455
xz	0.000
yz	0.000

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

	x	y	z
x	10.860	2.190	0.000
y	2.190	10.422	0.000
z	0.000	0.000	3.519

<r²> (average value of r²) Å²

<r²>	196.842
(<r²>)^1/2	14.030

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-343.295266
Energy at 298.15K	-343.300070
HF Energy	-343.295266
Nuclear repulsion energy	266.436533

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/SDD

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'	3334	3205	0.11	131.33	0.14	0.25
2	A'	3308	3180	1.11	38.25	0.24	0.39
3	A'	3291	3164	1.34	69.72	0.71	0.83
4	A'	3020	2903	74.60	113.92	0.32	0.49
5	A'	1656	1592	246.24	128.13	0.31	0.47
6	A'	1606	1544	57.09	38.70	0.36	0.52
7	A'	1488	1430	101.37	208.87	0.33	0.49
8	A'	1430	1375	14.12	9.66	0.16	0.28
9	A'	1393	1339	12.55	27.49	0.44	0.61
10	A'	1270	1220	26.90	3.91	0.70	0.82
11	A'	1210	1163	6.55	0.60	0.71	0.83
12	A'	1166	1121	9.24	14.79	0.12	0.22
13	A'	1079	1037	23.12	12.49	0.46	0.63
14	A'	1042	1002	36.34	1.61	0.26	0.42
15	A'	935	899	7.18	10.06	0.16	0.28
16	A'	898	863	4.37	9.86	0.75	0.86
17	A'	751	722	70.30	3.40	0.64	0.78
18	A'	488	470	1.81	9.23	0.38	0.56
19	A'	201	193	7.91	0.61	0.48	0.65
20	A"	1016	977	2.91	2.86	0.75	0.86
21	A"	948	911	0.82	0.39	0.75	0.86
22	A"	885	851	14.44	1.90	0.75	0.86
23	A"	794	763	91.99	1.89	0.75	0.86
24	A"	638	614	1.30	0.99	0.75	0.86
25	A"	606	583	13.13	1.20	0.75	0.86
26	A"	262	251	22.91	1.72	0.75	0.86
27	A"	156	150	3.86	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17435.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 16760.3 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/SDD

A	B	C
0.26703	0.06589	0.05285

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.265	-0.320
C2	1.040	-1.688
C3	-0.318	-1.949
C4	0.000	0.302
C5	-0.984	-0.675
C6	-0.017	1.760
O7	-1.065	2.445
H8	1.918	-2.314
H9	-0.780	-2.925
H10	-2.047	-0.485
H11	0.984	2.229

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3865	2.2709	1.4097	2.2771	2.4430	3.6159	2.0986	3.3111	3.3164	2.5646
C2	1.3865		1.3829	2.2460	2.2642	3.6064	4.6386	1.0786	2.2001	3.3139	3.9177
C3	2.2709	1.3829		2.2733	1.4377	3.7206	4.4566	2.2661	1.0798	2.2657	4.3758
C4	1.4097	2.2460	2.2733		1.3870	1.4575	2.3928	3.2446	3.3200	2.1936	2.1634
C5	2.2771	2.2642	1.4377	1.3870		2.6198	3.1206	3.3340	2.2594	1.0798	3.5080
C6	2.4430	3.6064	3.7206	1.4575	2.6198		1.2527	4.5103	4.7463	3.0271	1.1051
O7	3.6159	4.6386	4.4566	2.3928	3.1206	1.2527		5.6172	5.3773	3.0900	2.0606
H8	2.0986	1.0786	2.2661	3.2446	3.3340	4.5103	5.6172		2.7662	4.3675	4.6385
H9	3.3111	2.2001	1.0798	3.3200	2.2594	4.7463	5.3773	2.7662		2.7497	5.4472
H10	3.3164	3.3139	2.2657	2.1936	1.0798	3.0271	3.0900	4.3675	2.7497		4.0688
H11	2.5646	3.9177	4.3758	2.1634	3.5080	1.1051	2.0606	4.6385	5.4472	4.0688

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.174	O1	C2	H8	116.161
O1	C4	C5	109.012	O1	C4	C6	116.853
C2	O1	C4	106.881	C2	C3	C5	106.768
C2	C3	H9	126.155	C3	C2	H8	133.666
C3	C5	C4	107.165	C3	C5	H10	127.742
C4	C5	H10	125.093	C4	C6	O7	123.804
C4	C6	H11	114.477	C5	C3	H9	127.076
C5	C4	C6	134.134	O7	C6	H11	121.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.260
2	C	-0.119
3	C	-0.238
4	C	0.270
5	C	-0.304
6	C	-0.115
7	O	-0.225
8	H	0.265
9	H	0.260
10	H	0.282
11	H	0.183

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

	x	y	z	Total
	1.331	-3.907	0.000	4.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.311	4.887	0.000
y	4.887	-40.692	0.000
z	0.000	0.000	-41.643

Traceless
	x	y	z
x	1.857	4.887	0.000
y	4.887	-0.215	0.000
z	0.000	0.000	-1.642

Polar
3z²-r²	-3.284
x²-y²	1.381
xy	4.887
xz	0.000
yz	0.000

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

	x	y	z
x	8.625	-1.302	0.000
y	-1.302	12.598	0.000
z	0.000	0.000	3.523

<r²> (average value of r²) Å²

<r²>	199.067
(<r²>)^1/2	14.109

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)