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 LSDA/6-31G

	hartrees
Energy at 0K	-341.394956
Energy at 298.15K	-341.399775
Nuclear repulsion energy	269.862424

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3204	1.23
2	A'	3240	3174	1.68
3	A'	3225	3160	0.35
4	A'	2861	2803	105.80
5	A'	1705	1671	236.57
6	A'	1590	1558	5.00
7	A'	1496	1466	53.97
8	A'	1410	1381	16.70
9	A'	1361	1334	2.48
10	A'	1316	1289	24.37
11	A'	1228	1203	1.97
12	A'	1169	1145	5.11
13	A'	1093	1071	9.06
14	A'	1043	1022	32.08
15	A'	924	905	19.71
16	A'	892	873	9.31
17	A'	758	742	50.96
18	A'	502	492	1.87
19	A'	194	190	4.36
20	A"	1001	981	1.34
21	A"	904	885	0.09
22	A"	832	815	9.20
23	A"	765	749	73.76
24	A"	656	643	0.37
25	A"	604	591	8.34
26	A"	300	294	12.65
27	A"	144	141	0.74

Unscaled Zero Point Vibrational Energy (zpe) 17241.1 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 16891.1 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 LSDA/6-31G

A	B	C
0.26818	0.06940	0.05513

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.531	-0.899
C2	-0.526	-1.770
C3	-1.712	-1.079
C4	0.000	0.383
C5	-1.377	0.299
C6	0.874	1.515
O7	2.116	1.475
H8	-0.272	-2.826
H9	-2.710	-1.511
H10	-2.064	1.145
H11	0.322	2.489

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3702	2.2504	1.3875	2.2533	2.4385	2.8543	2.0875	3.2983	3.3027	3.3946
C2	1.3702		1.3726	2.2165	2.2377	3.5715	4.1848	1.0857	2.1987	3.2952	4.3432
C3	2.2504	1.3726		2.2512	1.4182	3.6630	4.6015	2.2639	1.0874	2.2509	4.1073
C4	1.3875	2.2165	2.2512		1.3797	1.4305	2.3809	3.2201	3.3062	2.1996	2.1309
C5	2.2533	2.2377	1.4182	1.3797		2.5586	3.6853	3.3147	2.2482	1.0887	2.7720
C6	2.4385	3.5715	3.6630	1.4305	2.5586		1.2421	4.4898	4.6909	2.9609	1.1193
O7	2.8543	4.1848	4.6015	2.3809	3.6853	1.2421		4.9193	5.6748	4.1921	2.0599
H8	2.0875	1.0857	2.2639	3.2201	3.3147	4.4898	4.9193		2.7694	4.3556	5.3481
H9	3.2983	2.1987	1.0874	3.3062	2.2482	4.6909	5.6748	2.7694		2.7334	5.0199
H10	3.3027	3.2952	2.2509	2.1996	1.0887	2.9609	4.1921	4.3556	2.7334		2.7388
H11	3.3946	4.3432	4.1073	2.1309	2.7720	1.1193	2.0599	5.3481	5.0199	2.7388

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.266	O1	C2	H8	115.947
O1	C4	C5	109.037	O1	C4	C6	119.831
C2	O1	C4	106.979	C2	C3	C5	106.587
C2	C3	H9	126.310	C3	C2	H8	133.787
C3	C5	C4	107.130	C3	C5	H10	127.260
C4	C5	H10	125.610	C4	C6	O7	125.816
C4	C6	H11	112.811	C5	C3	H9	127.102
C5	C4	C6	131.132	O7	C6	H11	121.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.407
2	C	0.075
3	C	-0.207
4	C	0.177
5	C	-0.115
6	C	0.094
7	O	-0.343
8	H	0.212
9	H	0.189
10	H	0.195
11	H	0.129

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

	x	y	z	Total
	-4.551	-1.450	0.000	4.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.074	-2.918	0.000
y	-2.918	-33.701	0.000
z	0.000	0.000	-40.890

Traceless
	x	y	z
x	-6.778	-2.918	0.000
y	-2.918	8.781	0.000
z	0.000	0.000	-2.003

Polar
3z²-r²	-4.006
x²-y²	-10.373
xy	-2.918
xz	0.000
yz	0.000

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

	x	y	z
x	10.665	2.108	0.000
y	2.108	10.681	0.000
z	0.000	0.000	3.014

<r²> (average value of r²) Å²

<r²>	192.389
(<r²>)^1/2	13.870

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-341.397725
Energy at 298.15K	-341.402531
Nuclear repulsion energy	269.211172

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3203	0.97
2	A'	3246	3180	4.32
3	A'	3231	3166	0.16
4	A'	2902	2843	89.38
5	A'	1686	1652	208.77
6	A'	1614	1581	38.08
7	A'	1495	1465	74.16
8	A'	1412	1383	5.17
9	A'	1376	1348	18.63
10	A'	1268	1242	18.62
11	A'	1216	1191	3.37
12	A'	1163	1139	5.11
13	A'	1097	1074	19.02
14	A'	1032	1011	32.60
15	A'	943	924	6.12
16	A'	892	874	4.62
17	A'	751	736	55.65
18	A'	494	484	2.05
19	A'	192	188	7.89
20	A"	1001	981	0.93
21	A"	911	893	0.35
22	A"	841	824	11.54
23	A"	762	747	68.38
24	A"	644	631	0.19
25	A"	606	594	13.12
26	A"	274	268	15.35
27	A"	165	162	1.92

Unscaled Zero Point Vibrational Energy (zpe) 17241.0 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 16891.0 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 LSDA/6-31G

A	B	C
0.27030	0.06785	0.05423

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.266	-0.273
C2	1.086	-1.631
C3	-0.255	-1.928
C4	0.000	0.305
C5	-0.950	-0.693
C6	-0.073	1.732
O7	-1.146	2.364
H8	1.989	-2.233
H9	-0.691	-2.925
H10	-2.026	-0.527
H11	0.917	2.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3705	2.2485	1.3918	2.2562	2.4111	3.5734	2.0897	3.2961	3.3019	2.5445
C2	1.3705		1.3735	2.2198	2.2423	3.5577	4.5762	1.0856	2.1979	3.3017	3.8827
C3	2.2485	1.3735		2.2474	1.4178	3.6653	4.3834	2.2651	1.0876	2.2578	4.3374
C4	1.3918	2.2198	2.2474		1.3776	1.4296	2.3564	3.2247	3.3024	2.1899	2.1487
C5	2.2562	2.2423	1.4178	1.3776		2.5791	3.0626	3.3190	2.2469	1.0880	3.4834
C6	2.4111	3.5577	3.6653	1.4296	2.5791		1.2451	4.4698	4.6979	2.9869	1.1159
O7	3.5734	4.5762	4.3834	2.3564	3.0626	1.2451		5.5644	5.3077	3.0220	2.0664
H8	2.0897	1.0856	2.2651	3.2247	3.3190	4.4698	5.5644		2.7683	4.3624	4.6075
H9	3.2961	2.1979	1.0876	3.3024	2.2469	4.6979	5.3077	2.7683		2.7435	5.4166
H10	3.3019	3.3017	2.2578	2.1899	1.0880	2.9869	3.0220	4.3624	2.7435		4.0450
H11	2.5445	3.8827	4.3374	2.1487	3.4834	1.1159	2.0664	4.6075	5.4166	4.0450

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.048	O1	C2	H8	116.115
O1	C4	C5	109.110	O1	C4	C6	117.421
C2	O1	C4	106.946	C2	C3	C5	106.882
C2	C3	H9	126.129	C3	C2	H8	133.837
C3	C5	C4	107.013	C3	C5	H10	128.105
C4	C5	H10	124.882	C4	C6	O7	123.373
C4	C6	H11	114.585	C5	C3	H9	126.989
C5	C4	C6	133.469	O7	C6	H11	122.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.430
2	C	0.074
3	C	-0.210
4	C	0.161
5	C	-0.092
6	C	0.099
7	O	-0.353
8	H	0.211
9	H	0.189
10	H	0.208
11	H	0.143

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

	x	y	z	Total
	1.323	-3.816	0.000	4.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.986	3.944	0.000
y	3.944	-39.819	0.000
z	0.000	0.000	-40.854

Traceless
	x	y	z
x	1.350	3.944	0.000
y	3.944	0.101	0.000
z	0.000	0.000	-1.451

Polar
3z²-r²	-2.902
x²-y²	0.833
xy	3.944
xz	0.000
yz	0.000

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

	x	y	z
x	8.724	-1.314	0.000
y	-1.314	12.569	0.000
z	0.000	0.000	3.003

<r²> (average value of r²) Å²

<r²>	194.426
(<r²>)^1/2	13.944

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: LSDA/6-31G

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: LSDA/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)