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 wB97X-D/3-21G*

	hartrees
Energy at 0K	-341.332433
Energy at 298.15K	-341.337393
HF Energy	-341.332433
Nuclear repulsion energy	269.497643

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 wB97X-D/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'	3353	3178	0.49	116.19	0.12	0.22
2	A'	3327	3153	1.34	47.98	0.44	0.61
3	A'	3314	3141	0.51	63.02	0.68	0.81
4	A'	2971	2816	99.37	110.74	0.31	0.47
5	A'	1764	1672	195.38	114.21	0.33	0.50
6	A'	1620	1536	2.41	10.86	0.39	0.57
7	A'	1513	1434	34.63	86.20	0.37	0.54
8	A'	1458	1382	35.37	61.84	0.25	0.41
9	A'	1423	1349	7.41	8.30	0.71	0.83
10	A'	1294	1227	37.02	2.62	0.56	0.72
11	A'	1276	1209	8.20	10.36	0.61	0.76
12	A'	1188	1126	7.35	7.00	0.18	0.30
13	A'	1100	1043	4.41	8.95	0.57	0.73
14	A'	1067	1012	32.07	4.80	0.53	0.69
15	A'	944	895	9.04	5.76	0.25	0.41
16	A'	927	879	20.94	8.19	0.47	0.64
17	A'	766	726	68.51	1.59	0.66	0.80
18	A'	504	477	1.03	6.96	0.33	0.49
19	A'	196	186	3.45	1.20	0.66	0.80
20	A"	1083	1027	0.69	8.89	0.75	0.86
21	A"	971	921	0.33	1.42	0.75	0.86
22	A"	907	860	8.87	0.11	0.75	0.86
23	A"	814	772	86.95	0.77	0.75	0.86
24	A"	684	649	0.02	3.47	0.75	0.86
25	A"	631	598	10.38	0.74	0.75	0.86
26	A"	304	288	15.84	0.86	0.75	0.86
27	A"	149	141	0.60	1.90	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17774.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 16846.5 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 wB97X-D/3-21G*

A	B	C
0.27019	0.06847	0.05463

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.551	-0.910
C2	-0.509	-1.795
C3	-1.693	-1.118
C4	0.000	0.366
C5	-1.364	0.275
C6	0.850	1.543
O7	2.078	1.560
H8	-0.253	-2.839
H9	-2.677	-1.550
H10	-2.054	1.103
H11	0.243	2.466

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3804	2.2530	1.3899	2.2524	2.4713	2.9041	2.0891	3.2909	3.2915	3.3899
C2	1.3804		1.3642	2.2201	2.2404	3.6040	4.2365	1.0741	2.1827	3.2839	4.3266
C3	2.2530	1.3642		2.2507	1.4311	3.6801	4.6247	2.2436	1.0754	2.2493	4.0725
C4	1.3899	2.2201	2.2507		1.3673	1.4519	2.3969	3.2143	3.2920	2.1818	2.1138
C5	2.2524	2.2404	1.4311	1.3673		2.5515	3.6744	3.3061	2.2483	1.0768	2.7167
C6	2.4713	3.6040	3.6801	1.4519	2.5515		1.2284	4.5181	4.6911	2.9369	1.1046
O7	2.9041	4.2365	4.6247	2.3969	3.6744	1.2284		4.9778	5.6820	4.1572	2.0469
H8	2.0891	1.0741	2.2436	3.2143	3.3061	4.5181	4.9778		2.7457	4.3329	5.3272
H9	3.2909	2.1827	1.0754	3.2920	2.2483	4.6911	5.6820	2.7457		2.7245	4.9649
H10	3.2915	3.2839	2.2493	2.1818	1.0768	2.9369	4.1572	4.3329	2.7245		2.6706
H11	3.3899	4.3266	4.0725	2.1138	2.7167	1.1046	2.0469	5.3272	4.9649	2.6706

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.340	O1	C2	H8	116.109
O1	C4	C5	109.551	O1	C4	C6	120.816
C2	O1	C4	106.528	C2	C3	C5	106.522
C2	C3	H9	126.532	C3	C2	H8	133.551
C3	C5	C4	107.058	C3	C5	H10	126.933
C4	C5	H10	126.010	C4	C6	O7	126.618
C4	C6	H11	110.818	C5	C3	H9	126.945
C5	C4	C6	129.633	O7	C6	H11	122.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.498
2	C	0.082
3	C	-0.293
4	C	0.212
5	C	-0.245
6	C	0.237
7	O	-0.436
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
	-3.976	-1.119	0.000	4.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.143	-2.837	0.000
y	-2.837	-33.253	0.000
z	0.000	0.000	-41.471

Traceless
	x	y	z
x	-5.781	-2.837	0.000
y	-2.837	9.054	0.000
z	0.000	0.000	-3.273

Polar
3z²-r²	-6.546
x²-y²	-9.890
xy	-2.837
xz	0.000
yz	0.000

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

	x	y	z
x	9.498	1.664	0.000
y	1.664	9.434	0.000
z	0.000	0.000	2.388

<r²> (average value of r²) Å²

<r²>	193.491
(<r²>)^1/2	13.910

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-341.336119
Energy at 298.15K	-341.341087
HF Energy	-341.336119
Nuclear repulsion energy	269.203824

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 wB97X-D/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'	3352	3177	0.45	123.76	0.12	0.22
2	A'	3334	3160	3.08	22.92	0.40	0.57
3	A'	3320	3147	0.34	73.67	0.73	0.85
4	A'	3016	2859	92.34	124.02	0.31	0.48
5	A'	1757	1665	141.54	69.87	0.36	0.53
6	A'	1634	1549	49.59	44.92	0.33	0.50
7	A'	1509	1430	90.71	162.08	0.31	0.48
8	A'	1470	1393	1.23	7.51	0.75	0.86
9	A'	1413	1340	11.22	15.53	0.53	0.70
10	A'	1283	1216	31.12	5.23	0.72	0.84
11	A'	1256	1191	11.12	0.56	0.65	0.79
12	A'	1184	1123	8.26	9.70	0.16	0.28
13	A'	1097	1039	16.04	10.47	0.65	0.79
14	A'	1057	1001	26.73	2.65	0.46	0.63
15	A'	963	913	7.26	5.04	0.12	0.22
16	A'	931	883	5.53	7.39	0.71	0.83
17	A'	772	732	78.13	2.38	0.72	0.84
18	A'	499	473	0.89	6.14	0.36	0.53
19	A'	194	183	7.06	0.33	0.44	0.61
20	A"	1093	1036	0.60	9.70	0.75	0.86
21	A"	977	926	0.74	1.99	0.75	0.86
22	A"	918	870	9.81	0.35	0.75	0.86
23	A"	813	770	81.81	0.95	0.75	0.86
24	A"	678	643	0.41	0.72	0.75	0.86
25	A"	631	598	15.08	1.44	0.75	0.86
26	A"	283	269	19.59	2.14	0.75	0.86
27	A"	172	163	1.67	1.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17802.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 16873.6 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 wB97X-D/3-21G*

A	B	C
0.27198	0.06749	0.05407

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.293	-0.212
C2	1.165	-1.589
C3	-0.153	-1.940
C4	0.000	0.302
C5	-0.904	-0.721
C6	-0.181	1.740
O7	-1.280	2.293
H8	2.082	-2.149
H9	-0.546	-2.941
H10	-1.973	-0.605
H11	0.773	2.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3828	2.2537	1.3913	2.2551	2.4452	3.5914	2.0912	3.2914	3.2901	2.5560
C2	1.3828		1.3643	2.2203	2.2435	3.5899	4.5880	1.0741	2.1813	3.2889	3.8991
C3	2.2537	1.3643		2.2468	1.4319	3.6797	4.3808	2.2444	1.0755	2.2572	4.3308
C4	1.3913	2.2203	2.2468		1.3644	1.4493	2.3679	3.2150	3.2884	2.1716	2.1339
C5	2.2551	2.2435	1.4319	1.3644		2.5642	3.0373	3.3093	2.2492	1.0758	3.4465
C6	2.4452	3.5899	3.6797	1.4493	2.5642		1.2314	4.4983	4.6950	2.9514	1.1011
O7	3.5914	4.5880	4.3808	2.3679	3.0373	1.2314		5.5708	5.2857	2.9799	2.0531
H8	2.0912	1.0741	2.2444	3.2150	3.3093	4.4983	5.5708		2.7447	4.3387	4.6283
H9	3.2914	2.1813	1.0755	3.2884	2.2492	4.6950	5.2857	2.7447		2.7376	5.3955
H10	3.2901	3.2889	2.2572	2.1716	1.0758	2.9514	2.9799	4.3387	2.7376		3.9906
H11	2.5560	3.8991	4.3308	2.1339	3.4465	1.1011	2.0531	4.6283	5.3955	3.9906

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.243	O1	C2	H8	116.113
O1	C4	C5	109.836	O1	C4	C6	118.806
C2	O1	C4	106.331	C2	C3	C5	106.685
C2	C3	H9	126.362	C3	C2	H8	133.644
C3	C5	C4	106.904	C3	C5	H10	127.782
C4	C5	H10	125.314	C4	C6	O7	123.883
C4	C6	H11	112.878	C5	C3	H9	126.953
C5	C4	C6	131.358	O7	C6	H11	123.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.514
2	C	0.078
3	C	-0.295
4	C	0.205
5	C	-0.219
6	C	0.219
7	O	-0.444
8	H	0.266
9	H	0.241
10	H	0.258
11	H	0.206

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

	x	y	z	Total
	1.367	-3.039	0.000	3.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.902	3.503	0.000
y	3.503	-38.266	0.000
z	0.000	0.000	-41.426

Traceless
	x	y	z
x	0.944	3.503	0.000
y	3.503	1.897	0.000
z	0.000	0.000	-2.841

Polar
3z²-r²	-5.683
x²-y²	-0.636
xy	3.503
xz	0.000
yz	0.000

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

	x	y	z
x	8.067	-1.141	0.000
y	-1.141	10.719	0.000
z	0.000	0.000	2.377

<r²> (average value of r²) Å²

<r²>	194.542
(<r²>)^1/2	13.948

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)