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 B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.258287
Energy at 298.15K
HF Energy	-342.806169
Nuclear repulsion energy	272.158404

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3162	0.06
2	A'	3277	3143	0.33
3	A'	3265	3131	0.90
4	A'	2939	2819	89.43
5	A'	1740	1669	347.61
6	A'	1601	1536	10.18
7	A'	1510	1448	40.83
8	A'	1436	1377	40.41
9	A'	1402	1345	0.56
10	A'	1306	1253	43.90
11	A'	1252	1201	2.09
12	A'	1192	1143	9.53
13	A'	1111	1065	6.80
14	A'	1044	1001	42.65
15	A'	948	909	17.72
16	A'	903	866	10.78
17	A'	769	737	65.29
18	A'	501	481	0.98
19	A'	204	195	5.84
20	A"	1024	982	0.17
21	A"	923	885	0.77
22	A"	861	826	4.99
23	A"	792	759	66.67
24	A"	664	637	0.10
25	A"	615	590	7.67
26	A"	299	287	13.77
27	A"	137	132	1.50

Unscaled Zero Point Vibrational Energy (zpe) 17504.9 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 16789.0 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.27404	0.07015	0.05585

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.895
C2	-0.533	-1.746
C3	-1.714	-1.067
C4	0.000	0.366
C5	-1.368	0.308
C6	0.895	1.507
O7	2.107	1.452
H8	-0.288	-2.791
H9	-2.697	-1.499
H10	-2.033	1.153
H11	0.359	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3500	2.2359	1.3628	2.2350	2.4318	2.8359	2.0593	3.2686	3.2693	3.3708
C2	1.3500		1.3623	2.1783	2.2172	3.5520	4.1466	1.0737	2.1781	3.2638	4.3110
C3	2.2359	1.3623		2.2339	1.4176	3.6642	4.5761	2.2375	1.0739	2.2424	4.1010
C4	1.3628	2.1783	2.2339		1.3691	1.4495	2.3701	3.1707	3.2790	2.1795	2.1360
C5	2.2350	2.2172	1.4176	1.3691		2.5604	3.6581	3.2820	2.2431	1.0750	2.7685
C6	2.4318	3.5520	3.6642	1.4495	2.5604		1.2133	4.4578	4.6833	2.9485	1.1037
O7	2.8359	4.1466	4.5761	2.3701	3.6581	1.2133		4.8726	5.6377	4.1501	2.0233
H8	2.0593	1.0737	2.2375	3.1707	3.2820	4.4578	4.8726		2.7334	4.3127	5.3028
H9	3.2686	2.1781	1.0739	3.2790	2.2431	4.6833	5.6377	2.7334		2.7339	5.0106
H10	3.2693	3.2638	2.2424	2.1795	1.0750	2.9485	4.1501	4.3127	2.7339		2.7313
H11	3.3708	4.3110	4.1010	2.1360	2.7685	1.1037	2.0233	5.3028	5.0106	2.7313

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.043	O1	C2	H8	115.885
O1	C4	C5	109.790	O1	C4	C6	119.662
C2	O1	C4	106.827	C2	C3	C5	105.781
C2	C3	H9	126.358	C3	C2	H8	133.072
C3	C5	C4	106.559	C3	C5	H10	127.687
C4	C5	H10	125.754	C4	C6	O7	125.531
C4	C6	H11	112.866	C5	C3	H9	127.861
C5	C4	C6	130.549	O7	C6	H11	121.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.230
2	C	-0.522
3	C	-0.417
4	C	0.804
5	C	-0.771
6	C	-0.069
7	O	-0.663
8	H	0.661
9	H	0.450
10	H	0.348
11	H	0.408

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

	x	y	z	Total
	-4.128	-1.158	0.000	4.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.829	-3.100	0.013
y	-3.100	-34.538	0.002
z	0.013	0.002	-41.589

Traceless
	x	y	z
x	-6.766	-3.100	0.013
y	-3.100	8.671	0.002
z	0.013	0.002	-1.905

Polar
3z²-r²	-3.810
x²-y²	-10.291
xy	-3.100
xz	0.013
yz	0.002

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

	x	y	z
x	12.086	2.151	-0.003
y	2.151	12.067	-0.001
z	-0.003	-0.001	6.033

<r²> (average value of r²) Å²

<r²>	190.654
(<r²>)^1/2	13.808

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.259101
Energy at 298.15K
HF Energy	-342.806910
Nuclear repulsion energy	271.304236

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 B2PLYP=FULLultrafine/aug-cc-pVTZ

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'	3297	3163	0.02	163.94	0.11	0.20
2	A'	3283	3149	1.36	36.30	0.27	0.43
3	A'	3269	3136	0.53	80.46	0.72	0.84
4	A'	2960	2839	79.51	149.33	0.29	0.45
5	A'	1733	1663	273.72	146.69	0.34	0.50
6	A'	1610	1544	73.23	28.72	0.35	0.52
7	A'	1500	1439	108.89	227.81	0.24	0.39
8	A'	1448	1389	1.80	4.33	0.52	0.69
9	A'	1405	1347	13.26	42.75	0.36	0.53
10	A'	1275	1223	27.10	5.28	0.39	0.56
11	A'	1230	1180	3.67	3.57	0.37	0.54
12	A'	1182	1134	12.39	13.71	0.11	0.19
13	A'	1115	1069	21.99	16.49	0.27	0.43
14	A'	1038	996	38.91	4.47	0.38	0.55
15	A'	962	923	8.43	9.22	0.10	0.18
16	A'	903	866	6.48	4.86	0.74	0.85
17	A'	760	728	74.86	2.86	0.60	0.75
18	A'	497	477	0.77	6.08	0.23	0.37
19	A'	206	198	6.89	0.35	0.26	0.41
20	A"	1027	985	0.17	1.73	0.75	0.86
21	A"	930	892	0.72	0.76	0.75	0.86
22	A"	868	832	7.08	0.55	0.75	0.86
23	A"	790	757	62.16	2.01	0.75	0.86
24	A"	651	624	0.31	0.34	0.75	0.86
25	A"	616	591	9.84	0.19	0.75	0.86
26	A"	253	242	13.88	1.61	0.75	0.86
27	A"	157	150	3.34	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17482.5 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 16767.5 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 B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.27570	0.06840	0.05480

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.238	-0.300
C2	1.038	-1.635
C3	-0.294	-1.924
C4	0.000	0.287
C5	-0.968	-0.678
C6	-0.034	1.737
O7	-1.060	2.388
H8	1.922	-2.245
H9	-0.730	-2.906
H10	-2.026	-0.494
H11	0.958	2.217

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3497	2.2327	1.3705	2.2386	2.4018	3.5371	2.0609	3.2652	3.2705	2.5327
C2	1.3497		1.3632	2.1844	2.2228	3.5382	4.5377	1.0735	2.1770	3.2700	3.8527
C3	2.2327	1.3632		2.2303	1.4164	3.6698	4.3798	2.2391	1.0741	2.2460	4.3259
C4	1.3705	2.1844	2.2303		1.3669	1.4502	2.3537	3.1783	3.2750	2.1717	2.1546
C5	2.2386	2.2228	1.4164	1.3669		2.5891	3.0679	3.2872	2.2405	1.0741	3.4771
C6	2.4018	3.5382	3.6698	1.4502	2.5891		1.2152	4.4358	4.6943	2.9909	1.1022
O7	3.5371	4.5377	4.3798	2.3537	3.0679	1.2152		5.5096	5.3046	3.0403	2.0252
H8	2.0609	1.0735	2.2391	3.1783	3.2872	4.4358	5.5096		2.7325	4.3188	4.5643
H9	3.2652	2.1770	1.0741	3.2750	2.2405	4.6943	5.3046	2.7325		2.7383	5.3934
H10	3.2705	3.2700	2.2460	2.1717	1.0741	2.9909	3.0403	4.3188	2.7383		4.0318
H11	2.5327	3.8527	4.3259	2.1546	3.4771	1.1022	2.0252	4.5643	5.3934	4.0318

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.763	O1	C2	H8	116.061
O1	C4	C5	109.726	O1	C4	C6	116.721
C2	O1	C4	106.836	C2	C3	C5	106.180
C2	C3	H9	126.139	C3	C2	H8	133.176
C3	C5	C4	106.494	C3	C5	H10	128.272
C4	C5	H10	125.234	C4	C6	O7	123.784
C4	C6	H11	114.470	C5	C3	H9	127.681
C5	C4	C6	133.553	O7	C6	H11	121.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.288
2	C	-0.551
3	C	-0.437
4	C	0.716
5	C	-0.644
6	C	-0.147
7	O	-0.643
8	H	0.663
9	H	0.455
10	H	0.414
11	H	0.462

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

	x	y	z	Total
	1.459	-3.324	0.000	3.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.213	4.255	0.002
y	4.255	-41.085	0.010
z	0.002	0.010	-41.543

Traceless
	x	y	z
x	2.101	4.255	0.002
y	4.255	-0.707	0.010
z	0.002	0.010	-1.394

Polar
3z²-r²	-2.788
x²-y²	1.872
xy	4.255
xz	0.002
yz	0.010

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

	x	y	z
x	10.001	-1.201	0.000
y	-1.201	14.065	-0.003
z	0.000	-0.003	5.987

<r²> (average value of r²) Å²

<r²>	193.085
(<r²>)^1/2	13.895

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)