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 PBEPBE/3-21G

	hartrees
Energy at 0K	-341.055083
Energy at 298.15K	-341.059828
HF Energy	-341.055083
Nuclear repulsion energy	266.596466

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 PBEPBE/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'	3250	3220	0.08	135.11	0.13	0.23
2	A'	3225	3195	0.49	52.16	0.38	0.55
3	A'	3212	3183	0.54	72.53	0.73	0.84
4	A'	2798	2772	122.75	119.55	0.32	0.49
5	A'	1651	1636	173.89	89.85	0.33	0.50
6	A'	1530	1517	1.94	1.46	0.51	0.67
7	A'	1443	1430	23.63	55.71	0.42	0.60
8	A'	1391	1378	44.30	54.22	0.25	0.40
9	A'	1359	1347	3.69	7.57	0.58	0.73
10	A'	1237	1226	26.73	5.77	0.67	0.80
11	A'	1212	1201	2.01	3.76	0.58	0.74
12	A'	1134	1123	3.54	7.61	0.22	0.37
13	A'	1045	1035	19.53	5.16	0.47	0.64
14	A'	1032	1023	16.59	3.34	0.21	0.34
15	A'	890	882	0.88	6.25	0.49	0.66
16	A'	878	870	24.07	9.73	0.25	0.40
17	A'	733	726	52.45	2.66	0.38	0.55
18	A'	483	479	0.64	10.09	0.33	0.50
19	A'	184	182	2.55	1.24	0.67	0.80
20	A"	1026	1017	0.41	6.49	0.75	0.86
21	A"	888	880	0.17	1.12	0.75	0.86
22	A"	828	821	11.19	0.13	0.75	0.86
23	A"	755	749	76.51	0.74	0.75	0.86
24	A"	647	642	0.02	3.75	0.75	0.86
25	A"	599	593	7.97	0.57	0.75	0.86
26	A"	301	298	11.34	0.70	0.75	0.86
27	A"	145	143	0.11	2.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16937.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16783.3 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 PBEPBE/3-21G

A	B	C
0.26355	0.06716	0.05352

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.573	-0.921
C2	-0.501	-1.817
C3	-1.702	-1.135
C4	0.000	0.373
C5	-1.383	0.264
C6	0.841	1.557
O7	2.087	1.598
H8	-0.237	-2.868
H9	-2.693	-1.578
H10	-2.084	1.093
H11	0.198	2.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3992	2.2854	1.4148	2.2865	2.4925	2.9389	2.1089	3.3313	3.3339	3.4171
C2	1.3992		1.3808	2.2462	2.2594	3.6314	4.2852	1.0837	2.2042	3.3122	4.3493
C3	2.2854	1.3808		2.2738	1.4346	3.7036	4.6722	2.2692	1.0850	2.2603	4.0804
C4	1.4148	2.2462	2.2738		1.3870	1.4528	2.4204	3.2492	3.3249	2.2048	2.1124
C5	2.2865	2.2594	1.4346	1.3870		2.5728	3.7178	3.3344	2.2598	1.0860	2.7192
C6	2.4925	3.6314	3.7036	1.4528	2.5728		1.2467	4.5545	4.7240	2.9617	1.1210
O7	2.9389	4.2852	4.6722	2.4204	3.7178	1.2467		5.0345	5.7388	4.2016	2.0827
H8	2.1089	1.0837	2.2692	3.2492	3.3344	4.5545	5.0345		2.7739	4.3701	5.3613
H9	3.3313	2.2042	1.0850	3.3249	2.2598	4.7240	5.7388	2.7739		2.7392	4.9789
H10	3.3339	3.3122	2.2603	2.2048	1.0860	2.9617	4.2016	4.3701	2.7392		2.6686
H11	3.4171	4.3493	4.0804	2.1124	2.7192	1.1210	2.0827	5.3613	4.9789	2.6686

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.586	O1	C2	H8	115.699
O1	C4	C5	109.387	O1	C4	C6	120.718
C2	O1	C4	105.921	C2	C3	C5	106.727
C2	C3	H9	126.321	C3	C2	H8	133.715
C3	C5	C4	107.378	C3	C5	H10	126.921
C4	C5	H10	125.701	C4	C6	O7	127.260
C4	C6	H11	109.636	C5	C3	H9	126.951
C5	C4	C6	129.895	O7	C6	H11	123.104

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.425
2	C	0.067
3	C	-0.252
4	C	0.198
5	C	-0.212
6	C	0.184
7	O	-0.399
8	H	0.244
9	H	0.215
10	H	0.217
11	H	0.164

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

	x	y	z	Total
	-3.790	-1.486	0.000	4.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.510	-2.796	0.000
y	-2.796	-34.099	0.000
z	0.000	0.000	-41.607

Traceless
	x	y	z
x	-4.657	-2.796	0.000
y	-2.796	7.960	0.000
z	0.000	0.000	-3.303

Polar
3z²-r²	-6.606
x²-y²	-8.411
xy	-2.796
xz	0.000
yz	0.000

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

	x	y	z
x	9.969	2.075	0.000
y	2.075	10.479	0.000
z	0.000	0.000	2.468

<r²> (average value of r²) Å²

<r²>	196.977
(<r²>)^1/2	14.035

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-341.058129
Energy at 298.15K	-341.062872
HF Energy	-341.058129
Nuclear repulsion energy	266.399541

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 PBEPBE/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'	3250	3221	0.13	142.22	0.13	0.23
2	A'	3233	3204	1.46	28.01	0.40	0.57
3	A'	3217	3187	0.47	83.21	0.71	0.83
4	A'	2848	2822	119.21	133.43	0.33	0.50
5	A'	1646	1631	115.64	59.24	0.37	0.54
6	A'	1544	1530	51.55	22.54	0.32	0.48
7	A'	1432	1419	81.82	119.68	0.33	0.49
8	A'	1408	1395	3.35	5.03	0.33	0.49
9	A'	1354	1342	11.90	15.30	0.55	0.71
10	A'	1233	1222	23.34	4.86	0.75	0.86
11	A'	1181	1170	4.86	1.01	0.64	0.78
12	A'	1132	1122	4.07	9.94	0.20	0.33
13	A'	1043	1033	18.15	7.21	0.33	0.49
14	A'	1020	1010	23.88	0.88	0.28	0.44
15	A'	905	896	4.93	8.14	0.12	0.22
16	A'	886	878	4.01	7.12	0.72	0.84
17	A'	740	733	59.71	2.57	0.56	0.72
18	A'	478	474	0.54	9.19	0.37	0.54
19	A'	175	173	6.23	0.26	0.44	0.61
20	A"	1039	1029	0.37	7.58	0.75	0.86
21	A"	896	888	0.55	1.36	0.75	0.86
22	A"	839	831	13.17	0.60	0.75	0.86
23	A"	752	745	70.99	0.82	0.75	0.86
24	A"	641	635	1.00	0.78	0.75	0.86
25	A"	599	594	11.70	1.31	0.75	0.86
26	A"	279	276	14.11	2.06	0.75	0.86
27	A"	168	166	0.46	1.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16968.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16813.7 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 PBEPBE/3-21G

A	B	C
0.26453	0.06637	0.05306

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.316	-0.212
C2	1.173	-1.606
C3	-0.164	-1.953
C4	0.000	0.310
C5	-0.913	-0.730
C6	-0.180	1.749
O7	-1.294	2.316
H8	2.096	-2.173
H9	-0.563	-2.963
H10	-1.991	-0.609
H11	0.794	2.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4011	2.2857	1.4156	2.2886	2.4664	3.6335	2.1109	3.3312	3.3312	2.5598
C2	1.4011		1.3817	2.2459	2.2623	3.6169	4.6329	1.0837	2.2032	3.3174	3.9181
C3	2.2857	1.3817		2.2691	1.4343	3.7020	4.4162	2.2709	1.0851	2.2682	4.3543
C4	1.4156	2.2459	2.2691		1.3838	1.4502	2.3873	3.2494	3.3205	2.1932	2.1373
C5	2.2886	2.2623	1.4343	1.3838		2.5847	3.0696	3.3372	2.2600	1.0850	3.4727
C6	2.4664	3.6169	3.7020	1.4502	2.5847		1.2498	4.5348	4.7268	2.9730	1.1167
O7	3.6335	4.6329	4.4162	2.3873	3.0696	1.2498		5.6254	5.3290	3.0070	2.0882
H8	2.1109	1.0837	2.2709	3.2494	3.3372	4.5348	5.6254		2.7733	4.3763	4.6534
H9	3.3312	2.2032	1.0851	3.3205	2.2600	4.7268	5.3290	2.7733		2.7532	5.4291
H10	3.3312	3.3174	2.2682	2.1932	1.0850	2.9730	3.0070	4.3763	2.7532		4.0234
H11	2.5598	3.9181	4.3543	2.1373	3.4727	1.1167	2.0882	4.6534	5.4291	4.0234

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.445	O1	C2	H8	115.732
O1	C4	C5	109.669	O1	C4	C6	118.769
C2	O1	C4	105.754	C2	C3	C5	106.890
C2	C3	H9	126.117	C3	C2	H8	133.822
C3	C5	C4	107.241	C3	C5	H10	127.862
C4	C5	H10	124.897	C4	C6	O7	124.139
C4	C6	H11	112.093	C5	C3	H9	126.993
C5	C4	C6	131.561	O7	C6	H11	123.768

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.439
2	C	0.063
3	C	-0.255
4	C	0.193
5	C	-0.189
6	C	0.170
7	O	-0.405
8	H	0.242
9	H	0.215
10	H	0.228
11	H	0.177

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

	x	y	z	Total
	1.283	-3.203	0.000	3.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.669	3.002	0.000
y	3.002	-38.590	0.000
z	0.000	0.000	-41.565

Traceless
	x	y	z
x	1.408	3.002	0.000
y	3.002	1.527	0.000
z	0.000	0.000	-2.935

Polar
3z²-r²	-5.870
x²-y²	-0.080
xy	3.002
xz	0.000
yz	0.000

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

	x	y	z
x	8.429	-1.384	0.000
y	-1.384	11.924	0.000
z	0.000	0.000	2.457

<r²> (average value of r²) Å²

<r²>	197.792
(<r²>)^1/2	14.064

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)