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 PBE1PBE/3-21G

	hartrees
Energy at 0K	-341.058950
Energy at 298.15K	-341.063897
HF Energy	-341.058950
Nuclear repulsion energy	269.263268

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 PBE1PBE/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'	3347	3214	0.37	119.08	0.13	0.23
2	A'	3319	3188	1.14	50.58	0.39	0.56
3	A'	3306	3175	0.47	64.38	0.70	0.82
4	A'	2951	2834	101.03	110.75	0.31	0.48
5	A'	1743	1674	195.90	114.33	0.33	0.49
6	A'	1606	1542	2.43	6.94	0.41	0.59
7	A'	1503	1444	35.28	79.73	0.38	0.55
8	A'	1447	1390	40.60	56.94	0.26	0.42
9	A'	1413	1357	4.46	7.41	0.57	0.72
10	A'	1293	1242	34.78	3.73	0.66	0.79
11	A'	1266	1216	1.91	7.61	0.63	0.77
12	A'	1182	1135	5.40	6.79	0.18	0.31
13	A'	1096	1053	5.20	8.56	0.47	0.64
14	A'	1068	1025	32.93	3.10	0.49	0.65
15	A'	937	900	8.70	6.34	0.24	0.38
16	A'	920	883	20.90	8.26	0.47	0.64
17	A'	763	733	63.41	1.60	0.56	0.71
18	A'	502	482	1.13	8.19	0.33	0.50
19	A'	191	183	3.42	1.25	0.66	0.80
20	A"	1076	1033	0.57	7.49	0.75	0.86
21	A"	952	914	0.25	1.29	0.75	0.86
22	A"	890	855	9.46	0.05	0.75	0.86
23	A"	804	772	85.60	0.62	0.75	0.86
24	A"	679	653	0.02	3.51	0.75	0.86
25	A"	625	601	9.78	0.62	0.75	0.86
26	A"	308	296	14.97	0.72	0.75	0.86
27	A"	150	144	0.38	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17668.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16969.0 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 PBE1PBE/3-21G

A	B	C
0.26925	0.06846	0.05458

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.556	-0.909
C2	-0.502	-1.797
C3	-1.691	-1.122
C4	0.000	0.369
C5	-1.368	0.270
C6	0.844	1.543
O7	2.075	1.566
H8	-0.242	-2.841
H9	-2.675	-1.558
H10	-2.062	1.096
H11	0.229	2.464

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3818	2.2572	1.3932	2.2570	2.4687	2.9036	2.0909	3.2960	3.2971	3.3881
C2	1.3818		1.3677	2.2236	2.2422	3.6016	4.2373	1.0752	2.1864	3.2870	4.3235
C3	2.2572	1.3677		2.2540	1.4290	3.6778	4.6269	2.2482	1.0767	2.2484	4.0672
C4	1.3932	2.2236	2.2540		1.3719	1.4462	2.3959	3.2188	3.2968	2.1861	2.1075
C5	2.2570	2.2422	1.4290	1.3719		2.5521	3.6794	3.3090	2.2476	1.0779	2.7134
C6	2.4687	3.6016	3.6778	1.4462	2.5521		1.2319	4.5168	4.6906	2.9395	1.1067
O7	2.9036	4.2373	4.6269	2.3959	3.6794	1.2319		4.9792	5.6857	4.1636	2.0530
H8	2.0909	1.0752	2.2482	3.2188	3.3090	4.5168	4.9792		2.7503	4.3369	5.3256
H9	3.2960	2.1864	1.0767	3.2968	2.2476	4.6906	5.6857	2.7503		2.7241	4.9609
H10	3.2971	3.2870	2.2484	2.1861	1.0779	2.9395	4.1636	4.3369	2.7241		2.6680
H11	3.3881	4.3235	4.0672	2.1075	2.7134	1.1067	2.0530	5.3256	4.9609	2.6680

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.353	O1	C2	H8	116.072
O1	C4	C5	109.424	O1	C4	C6	120.779
C2	O1	C4	106.506	C2	C3	C5	106.567
C2	C3	H9	126.471	C3	C2	H8	133.575
C3	C5	C4	107.150	C3	C5	H10	126.933
C4	C5	H10	125.916	C4	C6	O7	126.741
C4	C6	H11	110.580	C5	C3	H9	126.962
C5	C4	C6	129.797	O7	C6	H11	122.679

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	0.084
3	C	-0.293
4	C	0.203
5	C	-0.238
6	C	0.230
7	O	-0.437
8	H	0.268
9	H	0.241
10	H	0.244
11	H	0.189

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

	x	y	z	Total
	-3.993	-1.270	0.000	4.190
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.069	-2.863	0.000
y	-2.863	-33.517	0.000
z	0.000	0.000	-41.667

Traceless
	x	y	z
x	-5.477	-2.863	0.000
y	-2.863	8.851	0.000
z	0.000	0.000	-3.374

Polar
3z²-r²	-6.748
x²-y²	-9.552
xy	-2.863
xz	0.000
yz	0.000

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

	x	y	z
x	9.629	1.826	0.000
y	1.826	9.747	0.000
z	0.000	0.000	2.412

<r²> (average value of r²) Å²

<r²>	193.713
(<r²>)^1/2	13.918

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-341.062452
Energy at 298.15K	-341.067399
HF Energy	-341.062452
Nuclear repulsion energy	268.974780

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 PBE1PBE/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'	3347	3214	0.31	124.28	0.13	0.23
2	A'	3327	3195	2.86	28.22	0.32	0.48
3	A'	3312	3181	0.29	74.62	0.72	0.84
4	A'	2993	2875	95.02	122.81	0.32	0.49
5	A'	1738	1669	142.80	74.61	0.35	0.52
6	A'	1621	1556	51.28	37.54	0.33	0.50
7	A'	1496	1437	92.32	151.26	0.32	0.49
8	A'	1461	1403	1.54	4.69	0.61	0.76
9	A'	1405	1349	11.67	15.99	0.53	0.69
10	A'	1278	1227	30.23	5.27	0.75	0.85
11	A'	1249	1199	5.47	0.76	0.75	0.85
12	A'	1178	1132	5.80	9.62	0.16	0.27
13	A'	1095	1052	16.86	9.62	0.53	0.69
14	A'	1055	1013	28.61	1.28	0.42	0.59
15	A'	956	918	6.70	5.98	0.12	0.21
16	A'	923	887	5.11	7.28	0.72	0.84
17	A'	768	738	72.07	2.24	0.67	0.80
18	A'	498	478	0.91	7.18	0.37	0.54
19	A'	184	177	7.08	0.33	0.44	0.61
20	A"	1087	1044	0.44	8.50	0.75	0.86
21	A"	958	920	0.65	1.71	0.75	0.86
22	A"	901	865	10.78	0.26	0.75	0.86
23	A"	803	771	80.14	0.76	0.75	0.86
24	A"	673	646	0.37	0.77	0.75	0.86
25	A"	626	601	14.60	1.34	0.75	0.86
26	A"	286	274	18.41	2.02	0.75	0.86
27	A"	173	166	1.18	1.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17693.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16992.9 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 PBE1PBE/3-21G

A	B	C
0.27090	0.06748	0.05402

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.295	-0.213
C2	1.163	-1.591
C3	-0.160	-1.940
C4	0.000	0.304
C5	-0.907	-0.721
C6	-0.176	1.737
O7	-1.276	2.298
H8	2.080	-2.153
H9	-0.554	-2.942
H10	-1.977	-0.602
H11	0.783	2.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3840	2.2577	1.3943	2.2596	2.4430	3.5940	2.0929	3.2961	3.2951	2.5472
C2	1.3840		1.3682	2.2234	2.2453	3.5875	4.5907	1.0752	2.1852	3.2923	3.8916
C3	2.2577	1.3682		2.2495	1.4292	3.6770	4.3824	2.2495	1.0768	2.2565	4.3259
C4	1.3943	2.2234	2.2495		1.3689	1.4440	2.3675	3.2192	3.2927	2.1750	2.1274
C5	2.2596	2.2453	1.4292	1.3689		2.5647	3.0419	3.3120	2.2481	1.0769	3.4462
C6	2.4430	3.5875	3.6770	1.4440	2.5647		1.2347	4.4973	4.6940	2.9523	1.1033
O7	3.5940	4.5907	4.3824	2.3675	3.0419	1.2347		5.5746	5.2892	2.9838	2.0593
H8	2.0929	1.0752	2.2495	3.2192	3.3120	4.4973	5.5746		2.7493	4.3431	4.6211
H9	3.2961	2.1852	1.0768	3.2927	2.2481	4.6940	5.2892	2.7493		2.7380	5.3922
H10	3.2951	3.2923	2.2565	2.1750	1.0769	2.9523	2.9838	4.3431	2.7380		3.9923
H11	2.5472	3.8916	4.3259	2.1274	3.4462	1.1033	2.0593	4.6211	5.3922	3.9923

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.235	O1	C2	H8	116.090
O1	C4	C5	109.719	O1	C4	C6	118.788
C2	O1	C4	106.313	C2	C3	C5	106.738
C2	C3	H9	126.275	C3	C2	H8	133.676
C3	C5	C4	106.995	C3	C5	H10	127.859
C4	C5	H10	125.146	C4	C6	O7	124.034
C4	C6	H11	112.583	C5	C3	H9	126.988
C5	C4	C6	131.493	O7	C6	H11	123.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.507
2	C	0.079
3	C	-0.295
4	C	0.196
5	C	-0.212
6	C	0.214
7	O	-0.444
8	H	0.266
9	H	0.241
10	H	0.257
11	H	0.205

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

	x	y	z	Total
	1.356	-3.169	0.000	3.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.891	3.385	0.000
y	3.385	-38.475	0.000
z	0.000	0.000	-41.622

Traceless
	x	y	z
x	1.158	3.385	0.000
y	3.385	1.781	0.000
z	0.000	0.000	-2.939

Polar
3z²-r²	-5.879
x²-y²	-0.416
xy	3.385
xz	0.000
yz	0.000

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

	x	y	z
x	8.139	-1.253	0.000
y	-1.253	11.116	0.000
z	0.000	0.000	2.401

<r²> (average value of r²) Å²

<r²>	194.779
(<r²>)^1/2	13.956

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)