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/3-21G*

	hartrees
Energy at 0K	-341.004575
Energy at 298.15K	-341.009423
HF Energy	-340.766990
Nuclear repulsion energy	267.850913

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/3-21G*

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'	3343	3343	0.08	116.58	0.15	0.25
2	A'	3313	3313	0.45	61.75	0.35	0.52
3	A'	3298	3298	0.68	62.20	0.67	0.80
4	A'	2948	2948	111.08	115.10	0.30	0.46
5	A'	1674	1674	156.57	107.77	0.33	0.50
6	A'	1578	1578	1.78	1.37	0.50	0.67
7	A'	1488	1488	21.55	53.45	0.44	0.61
8	A'	1441	1441	40.65	87.54	0.25	0.40
9	A'	1406	1406	9.42	9.17	0.75	0.86
10	A'	1268	1268	3.02	7.98	0.61	0.76
11	A'	1260	1260	37.01	3.05	0.63	0.77
12	A'	1175	1175	4.41	9.95	0.18	0.30
13	A'	1062	1062	15.92	8.65	0.75	0.86
14	A'	1057	1057	15.12	2.53	0.21	0.34
15	A'	924	924	1.13	5.79	0.51	0.68
16	A'	907	907	26.17	9.00	0.24	0.39
17	A'	751	751	62.93	2.05	0.59	0.74
18	A'	494	494	0.90	8.00	0.33	0.49
19	A'	191	191	3.16	1.27	0.66	0.79
20	A"	1064	1064	0.15	7.69	0.75	0.86
21	A"	912	912	0.06	1.56	0.75	0.86
22	A"	864	864	10.78	0.22	0.75	0.86
23	A"	786	786	74.54	0.85	0.75	0.86
24	A"	663	663	0.30	3.24	0.75	0.86
25	A"	619	619	8.50	0.70	0.75	0.86
26	A"	298	298	13.31	0.82	0.75	0.86
27	A"	145	145	0.42	1.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17465.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17465.1 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 B2PLYP/3-21G*

A	B	C
0.26630	0.06781	0.05404

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.550	-0.919
C2	-0.536	-1.800
C3	-1.715	-1.102
C4	0.000	0.376
C5	-1.372	0.292
C6	0.870	1.540
O7	2.111	1.537
H8	-0.289	-2.845
H9	-2.704	-1.523
H10	-2.056	1.124
H11	0.278	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3981	2.2719	1.4067	2.2716	2.4798	2.9099	2.1008	3.3096	3.3107	3.4023
C2	1.3981		1.3701	2.2410	2.2532	3.6239	4.2591	1.0735	2.1863	3.2954	4.3494
C3	2.2719	1.3701		2.2639	1.4358	3.6962	4.6476	2.2516	1.0753	2.2521	4.0927
C4	1.4067	2.2410	2.2639		1.3747	1.4532	2.4091	3.2338	3.3043	2.1874	2.1149
C5	2.2716	2.2532	1.4358	1.3747		2.5659	3.6988	3.3187	2.2514	1.0766	2.7344
C6	2.4798	3.6239	3.6962	1.4532	2.5659		1.2412	4.5356	4.7070	2.9549	1.1043
O7	2.9099	4.2591	4.6476	2.4091	3.6988	1.2412		4.9959	5.7051	4.1870	2.0580
H8	2.1008	1.0735	2.2516	3.2338	3.3187	4.5356	4.9959		2.7534	4.3442	5.3476
H9	3.3096	2.1863	1.0753	3.3043	2.2514	4.7070	5.7051	2.7534		2.7251	4.9857
H10	3.3107	3.2954	2.2521	2.1874	1.0766	2.9549	4.1870	4.3442	2.7251		2.6953
H11	3.4023	4.3494	4.0927	2.1149	2.7344	1.1043	2.0580	5.3476	4.9857	2.6953

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.309	O1	C2	H8	115.788
O1	C4	C5	109.507	O1	C4	C6	120.230
C2	O1	C4	106.065	C2	C3	C5	106.816
C2	C3	H9	126.351	C3	C2	H8	133.904
C3	C5	C4	107.303	C3	C5	H10	126.786
C4	C5	H10	125.911	C4	C6	O7	126.609
C4	C6	H11	110.831	C5	C3	H9	126.833
C5	C4	C6	130.263	O7	C6	H11	122.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.477
2	C	0.096
3	C	-0.262
4	C	0.202
5	C	-0.218
6	C	0.241
7	O	-0.419
8	H	0.240
9	H	0.214
10	H	0.217
11	H	0.166

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

	x	y	z	Total
	-3.840	-1.081	0.000	3.989
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.498	-2.521	0.003
y	-2.521	-34.051	0.000
z	0.003	0.000	-41.652

Traceless
	x	y	z
x	-5.647	-2.521	0.003
y	-2.521	8.524	0.000
z	0.003	0.000	-2.877

Polar
3z²-r²	-5.755
x²-y²	-9.447
xy	-2.521
xz	0.003
yz	0.000

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

	x	y	z
x	9.643	1.716	-0.000
y	1.716	9.595	-0.000
z	-0.000	-0.000	2.356

<r²> (average value of r²) Å²

<r²>	195.545
(<r²>)^1/2	13.984

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-341.008051
Energy at 298.15K	-341.012900
HF Energy	-340.771114
Nuclear repulsion energy	267.499678

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/3-21G*

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'	3343	3343	0.07	120.78	0.15	0.26
2	A'	3319	3319	1.29	39.37	0.24	0.39
3	A'	3305	3305	0.48	73.68	0.73	0.84
4	A'	2996	2996	102.12	124.21	0.31	0.47
5	A'	1669	1669	97.10	58.44	0.37	0.54
6	A'	1594	1594	56.01	42.44	0.32	0.49
7	A'	1478	1478	85.03	161.37	0.31	0.48
8	A'	1452	1452	0.65	5.46	0.70	0.82
9	A'	1398	1398	11.58	19.17	0.50	0.67
10	A'	1276	1276	29.44	5.29	0.74	0.85
11	A'	1219	1219	10.34	0.69	0.75	0.86
12	A'	1173	1173	5.25	12.95	0.16	0.28
13	A'	1059	1059	12.09	9.36	0.74	0.85
14	A'	1045	1045	20.16	1.20	0.19	0.31
15	A'	937	937	7.18	5.92	0.12	0.21
16	A'	917	917	5.47	7.39	0.67	0.80
17	A'	762	762	73.29	2.35	0.73	0.84
18	A'	488	488	0.73	7.27	0.35	0.52
19	A'	184	184	6.50	0.32	0.45	0.62
20	A"	1075	1075	0.14	8.52	0.75	0.86
21	A"	918	918	0.47	1.91	0.75	0.86
22	A"	875	875	12.45	0.53	0.75	0.86
23	A"	783	783	69.65	0.95	0.75	0.86
24	A"	658	658	0.09	0.62	0.75	0.86
25	A"	619	619	12.63	1.39	0.75	0.86
26	A"	278	278	16.70	2.10	0.75	0.86
27	A"	166	166	1.28	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17493.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17493.4 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/3-21G*

A	B	C
0.26840	0.06666	0.05340

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.301	-0.233
C2	1.141	-1.624
C3	-0.191	-1.947
C4	0.000	0.305
C5	-0.922	-0.711
C6	-0.149	1.748
O7	-1.246	2.335
H8	2.048	-2.198
H9	-0.603	-2.940
H10	-1.989	-0.580
H11	0.818	2.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4001	2.2723	1.4077	2.2737	2.4547	3.6162	2.1029	3.3097	3.3087	2.5539
C2	1.4001		1.3707	2.2408	2.2561	3.6103	4.6224	1.0735	2.1851	3.3003	3.9122
C3	2.2723	1.3707		2.2594	1.4359	3.6952	4.4095	2.2529	1.0754	2.2593	4.3406
C4	1.4077	2.2408	2.2594		1.3714	1.4512	2.3817	3.2342	3.3001	2.1771	2.1334
C5	2.2737	2.2561	1.4359	1.3714		2.5777	3.0627	3.3216	2.2519	1.0757	3.4556
C6	2.4547	3.6103	3.6952	1.4512	2.5777		1.2439	4.5168	4.7101	2.9677	1.1006
O7	3.6162	4.6224	4.4095	2.3817	3.0627	1.2439		5.6033	5.3137	3.0078	2.0641
H8	2.1029	1.0735	2.2529	3.2342	3.3216	4.5168	5.6033		2.7527	4.3500	4.6396
H9	3.3097	2.1851	1.0754	3.3001	2.2519	4.7101	5.3137	2.7527		2.7375	5.4051
H10	3.3087	3.3003	2.2593	2.1771	1.0757	2.9677	3.0078	4.3500	2.7375		4.0037
H11	2.5539	3.9122	4.3406	2.1334	3.4556	1.1006	2.0641	4.6396	5.4051	4.0037

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.179	O1	C2	H8	115.819
O1	C4	C5	109.789	O1	C4	C6	118.320
C2	O1	C4	105.893	C2	C3	C5	106.975
C2	C3	H9	126.164	C3	C2	H8	134.002
C3	C5	C4	107.164	C3	C5	H10	127.612
C4	C5	H10	125.224	C4	C6	O7	124.011
C4	C6	H11	112.722	C5	C3	H9	126.861
C5	C4	C6	131.891	O7	C6	H11	123.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.493
2	C	0.092
3	C	-0.264
4	C	0.199
5	C	-0.195
6	C	0.225
7	O	-0.426
8	H	0.238
9	H	0.214
10	H	0.229
11	H	0.181

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

	x	y	z	Total
	1.210	-3.007	0.000	3.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.362	3.260	0.001
y	3.260	-38.999	0.002
z	0.001	0.002	-41.609

Traceless
	x	y	z
x	0.941	3.260	0.001
y	3.260	1.487	0.002
z	0.001	0.002	-2.428

Polar
3z²-r²	-4.857
x²-y²	-0.364
xy	3.260
xz	0.001
yz	0.002

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

	x	y	z
x	8.129	-1.153	0.000
y	-1.153	10.989	-0.000
z	0.000	-0.000	2.346

<r²> (average value of r²) Å²

<r²>	196.891
(<r²>)^1/2	14.032

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/3-21G*

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/3-21G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)