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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-342.954966
Energy at 298.15K	-342.959637
HF Energy	-342.954966
Nuclear repulsion energy	269.727435

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 PBEPBEultrafine/6-31G*

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'	3228	3175	0.44	160.68	0.13	0.23
2	A'	3209	3156	0.33	59.21	0.36	0.53
3	A'	3198	3145	1.23	87.18	0.71	0.83
4	A'	2816	2769	129.16	133.94	0.33	0.50
5	A'	1731	1702	270.45	99.79	0.33	0.50
6	A'	1568	1543	6.31	2.04	0.58	0.73
7	A'	1480	1456	43.99	72.24	0.35	0.52
8	A'	1408	1385	28.26	27.38	0.44	0.61
9	A'	1364	1341	0.12	13.12	0.12	0.21
10	A'	1275	1254	42.44	5.80	0.37	0.54
11	A'	1219	1199	0.55	7.30	0.40	0.57
12	A'	1175	1156	4.48	2.35	0.21	0.34
13	A'	1090	1072	10.17	10.50	0.24	0.39
14	A'	1027	1010	37.45	2.70	0.50	0.66
15	A'	921	906	16.53	8.61	0.14	0.24
16	A'	869	855	9.29	6.56	0.75	0.86
17	A'	747	735	54.01	2.39	0.50	0.67
18	A'	488	480	0.82	9.54	0.34	0.50
19	A'	192	189	4.52	0.93	0.68	0.81
20	A"	966	950	0.00	6.02	0.75	0.86
21	A"	848	834	0.92	1.08	0.75	0.86
22	A"	792	779	8.73	0.58	0.75	0.86
23	A"	744	732	50.22	0.85	0.75	0.86
24	A"	636	625	0.98	3.24	0.75	0.86
25	A"	588	579	5.90	0.15	0.75	0.86
26	A"	288	283	8.94	0.67	0.75	0.86
27	A"	134	132	0.90	1.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17000.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16719.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.26806	0.06917	0.05498

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.903
C2	-0.548	-1.750
C3	-1.739	-1.058
C4	0.000	0.376
C5	-1.385	0.321
C6	0.916	1.508
O7	2.142	1.434
H8	-0.300	-2.810
H9	-2.739	-1.489
H10	-2.057	1.179
H11	0.379	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3580	2.2591	1.3785	2.2596	2.4443	2.8480	2.0731	3.3060	3.3085	3.4003
C2	1.3580		1.3780	2.1947	2.2334	3.5712	4.1675	1.0884	2.2070	3.2944	4.3438
C3	2.2591	1.3780		2.2540	1.4236	3.6927	4.6124	2.2670	1.0889	2.2591	4.1357
C4	1.3785	2.1947	2.2540		1.3860	1.4565	2.3892	3.1993	3.3138	2.2082	2.1523
C5	2.2596	2.2334	1.4236	1.3860		2.5893	3.6985	3.3130	2.2607	1.0897	2.7989
C6	2.4443	3.5712	3.6927	1.4565	2.5893		1.2281	4.4855	4.7271	2.9914	1.1236
O7	2.8480	4.1675	4.6124	2.3892	3.6985	1.2281		4.8959	5.6896	4.2068	2.0579
H8	2.0731	1.0884	2.2670	3.1993	3.3130	4.4855	4.8959		2.7734	4.3581	5.3472
H9	3.3060	2.2070	1.0889	3.3138	2.2607	4.7271	5.6896	2.7734		2.7539	5.0587
H10	3.3085	3.2944	2.2591	2.2082	1.0897	2.9914	4.2068	4.3581	2.7539		2.7681
H11	3.4003	4.3438	4.1357	2.1523	2.7989	1.1236	2.0579	5.3472	5.0587	2.7681

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.317	O1	C2	H8	115.417
O1	C4	C5	109.644	O1	C4	C6	119.106
C2	O1	C4	106.644	C2	C3	C5	105.712
C2	C3	H9	126.533	C3	C2	H8	133.266
C3	C5	C4	106.683	C3	C5	H10	127.512
C4	C5	H10	125.804	C4	C6	O7	125.525
C4	C6	H11	112.421	C5	C3	H9	127.755
C5	C4	C6	131.251	O7	C6	H11	122.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.371
2	C	0.087
3	C	-0.192
4	C	0.279
5	C	-0.186
6	C	0.141
7	O	-0.379
8	H	0.179
9	H	0.164
10	H	0.168
11	H	0.110

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

	x	y	z	Total
	-3.865	-1.346	0.000	4.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.795	-2.725	0.000
y	-2.725	-33.646	0.000
z	0.000	0.000	-40.418

Traceless
	x	y	z
x	-5.763	-2.725	0.000
y	-2.725	7.960	0.000
z	0.000	0.000	-2.197

Polar
3z²-r²	-4.394
x²-y²	-9.149
xy	-2.725
xz	0.000
yz	0.000

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

	x	y	z
x	10.862	2.157	0.000
y	2.157	10.926	0.000
z	0.000	0.000	3.364

<r²> (average value of r²) Å²

<r²>	192.503
(<r²>)^1/2	13.875

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-342.956418
Energy at 298.15K	-342.961076
HF Energy	-342.956418
Nuclear repulsion energy	268.941365

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 PBEPBEultrafine/6-31G*

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'	3229	3175	0.65	175.92	0.13	0.22
2	A'	3219	3166	0.07	26.69	0.49	0.66
3	A'	3202	3149	1.05	96.28	0.71	0.83
4	A'	2839	2793	122.83	145.54	0.34	0.50
5	A'	1724	1696	221.74	79.62	0.35	0.52
6	A'	1576	1550	50.37	10.19	0.36	0.52
7	A'	1472	1448	100.40	119.46	0.32	0.49
8	A'	1418	1394	0.21	6.11	0.73	0.84
9	A'	1375	1353	11.72	19.75	0.39	0.56
10	A'	1245	1224	23.63	4.22	0.37	0.54
11	A'	1200	1180	0.97	2.42	0.54	0.70
12	A'	1165	1145	8.81	2.15	0.14	0.25
13	A'	1094	1076	20.52	14.10	0.21	0.35
14	A'	1018	1001	36.48	0.87	0.39	0.57
15	A'	936	921	5.49	8.94	0.16	0.28
16	A'	869	854	6.11	5.90	0.74	0.85
17	A'	736	724	59.80	3.51	0.52	0.68
18	A'	484	476	0.81	8.28	0.38	0.55
19	A'	195	191	6.00	0.25	0.42	0.59
20	A"	975	959	0.05	7.27	0.75	0.86
21	A"	859	845	1.36	1.36	0.75	0.86
22	A"	799	786	11.78	1.02	0.75	0.86
23	A"	739	727	44.94	0.75	0.75	0.86
24	A"	625	615	0.88	1.44	0.75	0.86
25	A"	590	580	8.50	0.46	0.75	0.86
26	A"	252	248	10.07	1.78	0.75	0.86
27	A"	158	156	1.56	1.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16995.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16714.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.26893	0.06756	0.05400

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.266	-0.263
C2	1.098	-1.611
C3	-0.240	-1.944
C4	0.000	0.294
C5	-0.951	-0.711
C6	-0.091	1.747
O7	-1.157	2.361
H8	2.014	-2.199
H9	-0.655	-2.951
H10	-2.029	-0.554
H11	0.902	2.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3586	2.2570	1.3836	2.2625	2.4258	3.5719	2.0751	3.3036	3.3077	2.5591
C2	1.3586		1.3789	2.1991	2.2381	3.5629	4.5675	1.0883	2.2060	3.3004	3.8860
C3	2.2570	1.3789		2.2506	1.4226	3.6941	4.4010	2.2687	1.0891	2.2647	4.3655
C4	1.3836	2.1991	2.2506		1.3842	1.4562	2.3685	3.2049	3.3102	2.1986	2.1718
C5	2.2625	2.2381	1.4226	1.3842		2.6051	3.0792	3.3174	2.2588	1.0887	3.5103
C6	2.4258	3.5629	3.6941	1.4562	2.6051		1.2301	4.4726	4.7319	3.0084	1.1217
O7	3.5719	4.5675	4.4010	2.3685	3.0792	1.2301		5.5540	5.3352	3.0422	2.0609
H8	2.0751	1.0883	2.2687	3.2049	3.3174	4.4726	5.5540		2.7727	4.3644	4.6051
H9	3.3036	2.2060	1.0891	3.3102	2.2588	4.7319	5.3352	2.7727		2.7625	5.4477
H10	3.3077	3.3004	2.2647	2.1986	1.0887	3.0084	3.0422	4.3644	2.7625		4.0694
H11	2.5591	3.8860	4.3655	2.1718	3.5103	1.1217	2.0609	4.6051	5.4477	4.0694

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.069	O1	C2	H8	115.561
O1	C4	C5	109.657	O1	C4	C6	117.328
C2	O1	C4	106.631	C2	C3	C5	106.037
C2	C3	H9	126.322	C3	C2	H8	133.369
C3	C5	C4	106.606	C3	C5	H10	128.306
C4	C5	H10	125.088	C4	C6	O7	123.488
C4	C6	H11	114.182	C5	C3	H9	127.641
C5	C4	C6	133.015	O7	C6	H11	122.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.390
2	C	0.082
3	C	-0.190
4	C	0.273
5	C	-0.169
6	C	0.139
7	O	-0.382
8	H	0.177
9	H	0.164
10	H	0.179
11	H	0.117

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

	x	y	z	Total
	1.426	-3.329	0.000	3.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.913	3.466	0.000
y	3.466	-39.320	0.000
z	0.000	0.000	-40.387

Traceless
	x	y	z
x	1.941	3.466	0.000
y	3.466	-0.170	0.000
z	0.000	0.000	-1.771

Polar
3z²-r²	-3.542
x²-y²	1.407
xy	3.466
xz	0.000
yz	0.000

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

	x	y	z
x	8.895	-1.243	0.000
y	-1.243	12.884	0.000
z	0.000	0.000	3.364

<r²> (average value of r²) Å²

<r²>	194.762
(<r²>)^1/2	13.956

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)