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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.301599
Energy at 298.15K	-343.306292
HF Energy	-343.301599
Nuclear repulsion energy	268.183519

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 BLYP/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'	3202	3196	0.01	176.90	0.13	0.23
2	A'	3181	3175	0.24	73.69	0.26	0.41
3	A'	3170	3164	1.41	91.37	0.74	0.85
4	A'	2799	2794	111.94	177.87	0.32	0.49
5	A'	1659	1656	357.05	160.41	0.34	0.50
6	A'	1529	1526	8.68	1.76	0.73	0.84
7	A'	1446	1443	38.20	95.85	0.24	0.39
8	A'	1372	1369	33.36	38.11	0.44	0.61
9	A'	1338	1335	1.33	25.07	0.11	0.20
10	A'	1236	1234	42.53	8.15	0.61	0.76
11	A'	1193	1191	1.35	9.47	0.16	0.27
12	A'	1127	1125	5.12	4.51	0.09	0.17
13	A'	1059	1057	8.66	14.97	0.14	0.24
14	A'	1007	1005	40.66	2.88	0.44	0.61
15	A'	898	896	18.20	11.38	0.12	0.21
16	A'	867	865	8.02	5.51	0.75	0.86
17	A'	734	733	56.92	2.48	0.43	0.61
18	A'	483	482	0.75	11.06	0.23	0.37
19	A'	200	200	4.94	0.99	0.68	0.81
20	A"	957	955	0.22	1.36	0.75	0.86
21	A"	845	843	2.04	0.36	0.75	0.86
22	A"	792	791	3.92	0.96	0.75	0.86
23	A"	733	732	63.16	1.34	0.75	0.86
24	A"	631	629	0.01	0.71	0.75	0.86
25	A"	586	585	8.35	0.12	0.75	0.86
26	A"	290	290	11.95	0.55	0.75	0.86
27	A"	132	132	1.15	1.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16731.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 16700.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.26594	0.06815	0.05425

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.532	-0.908
C2	-0.528	-1.776
C3	-1.730	-1.092
C4	0.000	0.375
C5	-1.390	0.300
C6	0.894	1.531
O7	2.126	1.494
H8	-0.272	-2.836
H9	-2.728	-1.535
H10	-2.074	1.151
H11	0.337	2.508

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3696	2.2695	1.3890	2.2699	2.4667	2.8831	2.0885	3.3193	3.3215	3.4219
C2	1.3696		1.3831	2.2144	2.2471	3.6002	4.2113	1.0909	2.2126	3.3101	4.3701
C3	2.2695	1.3831		2.2680	1.4321	3.7106	4.6427	2.2738	1.0917	2.2690	4.1508
C4	1.3890	2.2144	2.2680		1.3920	1.4621	2.4025	3.2223	3.3299	2.2145	2.1597
C5	2.2699	2.2471	1.4321	1.3920		2.5952	3.7132	3.3290	2.2707	1.0923	2.8033
C6	2.4667	3.6002	3.7106	1.4621	2.5952		1.2323	4.5206	4.7459	2.9924	1.1243
O7	2.8831	4.2113	4.6427	2.4025	3.7132	1.2323		4.9495	5.7214	4.2138	2.0566
H8	2.0885	1.0909	2.2738	3.2223	3.3290	4.5206	4.9495		2.7791	4.3757	5.3785
H9	3.3193	2.2126	1.0917	3.3299	2.2707	4.7459	5.7214	2.7791		2.7650	5.0734
H10	3.3215	3.3101	2.2690	2.2145	1.0923	2.9924	4.2138	4.3757	2.7650		2.7662
H11	3.4219	4.3701	4.1508	2.1597	2.8033	1.1243	2.0566	5.3785	5.0734	2.7662

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.062	O1	C2	H8	115.696
O1	C4	C5	109.418	O1	C4	C6	119.783
C2	O1	C4	106.777	C2	C3	C5	105.904
C2	C3	H9	126.368	C3	C2	H8	133.241
C3	C5	C4	106.839	C3	C5	H10	127.492
C4	C5	H10	125.670	C4	C6	O7	125.953
C4	C6	H11	112.575	C5	C3	H9	127.728
C5	C4	C6	130.798	O7	C6	H11	121.472

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.429
2	C	0.154
3	C	1.131
4	C	0.214
5	C	1.213
6	C	0.722
7	O	-0.515
8	H	-0.669
9	H	-0.651
10	H	-0.758
11	H	-0.414

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

	x	y	z	Total
	-4.262	-1.434	0.000	4.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.341	-3.280	0.000
y	-3.280	-35.313	0.000
z	0.000	0.000	-41.747

Traceless
	x	y	z
x	-6.811	-3.280	0.000
y	-3.280	8.231	0.000
z	0.000	0.000	-1.419

Polar
3z²-r²	-2.839
x²-y²	-10.028
xy	-3.280
xz	0.000
yz	0.000

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

	x	y	z
x	12.956	2.485	0.000
y	2.485	13.205	0.000
z	0.000	0.000	6.199

<r²> (average value of r²) Å²

<r²>	195.852
(<r²>)^1/2	13.995

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.302552
Energy at 298.15K	-343.307210
HF Energy	-343.302552
Nuclear repulsion energy	267.399499

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 BLYP/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'	3202	3196	0.05	191.04	0.13	0.22
2	A'	3190	3184	0.48	42.25	0.31	0.47
3	A'	3173	3167	1.07	99.10	0.68	0.81
4	A'	2827	2822	99.86	184.86	0.33	0.49
5	A'	1650	1647	276.33	122.75	0.36	0.53
6	A'	1537	1534	74.45	13.55	0.38	0.55
7	A'	1437	1435	102.69	174.49	0.24	0.39
8	A'	1382	1379	0.87	4.79	0.35	0.52
9	A'	1345	1342	14.59	37.06	0.40	0.57
10	A'	1220	1218	21.67	5.00	0.38	0.55
11	A'	1145	1143	4.57	0.64	0.73	0.84
12	A'	1125	1123	7.85	10.81	0.08	0.14
13	A'	1064	1062	24.86	16.50	0.15	0.25
14	A'	1000	998	36.06	1.21	0.44	0.61
15	A'	911	910	6.77	12.88	0.15	0.26
16	A'	867	865	6.30	4.97	0.64	0.78
17	A'	730	728	65.70	4.09	0.46	0.63
18	A'	476	475	0.89	8.80	0.25	0.40
19	A'	203	202	6.46	0.31	0.26	0.42
20	A"	965	963	0.26	2.13	0.75	0.86
21	A"	851	850	1.61	0.45	0.75	0.86
22	A"	793	792	6.50	0.38	0.75	0.86
23	A"	730	729	58.74	1.81	0.75	0.86
24	A"	616	615	0.05	0.20	0.75	0.86
25	A"	587	586	10.83	0.18	0.75	0.86
26	A"	245	245	12.73	2.03	0.75	0.86
27	A"	154	153	2.26	1.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16712.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 16680.2 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 BLYP/aug-cc-pVDZ

A	B	C
0.26716	0.06658	0.05330

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.258	-0.313
C2	1.042	-1.665
C3	-0.313	-1.946
C4	0.000	0.297
C5	-0.985	-0.683
C6	-0.024	1.758
O7	-1.061	2.428
H8	1.937	-2.289
H9	-0.764	-2.941
H10	-2.060	-0.493
H11	0.989	2.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3687	2.2662	1.3979	2.2739	2.4356	3.5902	2.0895	3.3157	3.3231	2.5688
C2	1.3687		1.3841	2.2209	2.2528	3.5849	4.6012	1.0907	2.2117	3.3163	3.9067
C3	2.2662	1.3841		2.2646	1.4311	3.7159	4.4375	2.2753	1.0919	2.2727	4.3858
C4	1.3979	2.2209	2.2646		1.3896	1.4619	2.3807	3.2305	3.3261	2.2063	2.1822
C5	2.2739	2.2528	1.4311	1.3896		2.6241	3.1117	3.3343	2.2682	1.0913	3.5291
C6	2.4356	3.5849	3.7159	1.4619	2.6241		1.2349	4.4971	4.7569	3.0359	1.1221
O7	3.5902	4.6012	4.4375	2.3807	3.1117	1.2349		5.5888	5.3764	3.0868	2.0587
H8	2.0895	1.0907	2.2753	3.2305	3.3343	4.4971	5.5888		2.7780	4.3817	4.6290
H9	3.3157	2.2117	1.0919	3.3261	2.2682	4.7569	5.3764	2.7780		2.7695	5.4709
H10	3.3231	3.3163	2.2727	2.2063	1.0913	3.0359	3.0868	4.3817	2.7695		4.0960
H11	2.5688	3.9067	4.3858	2.1822	3.5291	1.1221	2.0587	4.6290	5.4709	4.0960

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.815	O1	C2	H8	115.872
O1	C4	C5	109.319	O1	C4	C6	116.769
C2	O1	C4	106.781	C2	C3	C5	106.289
C2	C3	H9	126.160	C3	C2	H8	133.313
C3	C5	C4	106.796	C3	C5	H10	128.068
C4	C5	H10	125.136	C4	C6	O7	123.744
C4	C6	H11	114.604	C5	C3	H9	127.551
C5	C4	C6	133.912	O7	C6	H11	121.653

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.398
2	C	0.127
3	C	1.197
4	C	0.130
5	C	1.197
6	C	0.797
7	O	-0.497
8	H	-0.669
9	H	-0.646
10	H	-0.718
11	H	-0.520

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

	x	y	z	Total
	1.412	-3.617	0.000	3.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.673	4.233	0.000
y	4.233	-41.868	0.000
z	0.000	0.000	-41.707

Traceless
	x	y	z
x	2.115	4.233	0.000
y	4.233	-1.178	0.000
z	0.000	0.000	-0.937

Polar
3z²-r²	-1.874
x²-y²	2.195
xy	4.233
xz	0.000
yz	0.000

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

	x	y	z
x	10.646	-1.321	0.000
y	-1.321	15.443	0.000
z	0.000	0.000	6.152

<r²> (average value of r²) Å²

<r²>	198.141
(<r²>)^1/2	14.076

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)