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 B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-341.444584
Energy at 298.15K	-341.449487
HF Energy	-341.444584
Nuclear repulsion energy	268.466525

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 B3LYPultrafine/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'	3325	3209	0.05	122.03	0.14	0.24
2	A'	3297	3182	0.47	56.35	0.35	0.52
3	A'	3285	3169	0.78	67.40	0.71	0.83
4	A'	2917	2814	111.62	113.03	0.32	0.48
5	A'	1711	1651	189.29	108.96	0.33	0.50
6	A'	1586	1531	2.12	4.49	0.44	0.61
7	A'	1489	1436	25.97	60.63	0.42	0.59
8	A'	1437	1386	45.06	76.04	0.26	0.41
9	A'	1405	1356	7.05	8.10	0.72	0.83
10	A'	1265	1221	25.48	10.85	0.65	0.78
11	A'	1260	1215	12.98	0.89	0.55	0.71
12	A'	1170	1129	4.08	8.66	0.20	0.33
13	A'	1070	1033	4.48	7.56	0.54	0.70
14	A'	1060	1023	30.19	3.00	0.45	0.62
15	A'	924	892	1.81	5.96	0.45	0.62
16	A'	911	879	27.79	9.12	0.29	0.45
17	A'	754	727	62.01	1.96	0.51	0.68
18	A'	498	480	0.92	8.38	0.33	0.49
19	A'	193	186	3.15	1.25	0.67	0.80
20	A"	1067	1030	0.25	7.65	0.75	0.86
21	A"	940	907	0.23	1.46	0.75	0.86
22	A"	878	847	9.88	0.08	0.75	0.86
23	A"	792	764	72.26	0.78	0.75	0.86
24	A"	670	646	0.03	3.42	0.75	0.86
25	A"	620	599	8.86	0.76	0.75	0.86
26	A"	304	294	12.99	0.71	0.75	0.86
27	A"	149	144	0.36	2.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17488.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16874.7 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 B3LYPultrafine/3-21G

A	B	C
0.26780	0.06802	0.05425

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.556	-0.915
C2	-0.513	-1.802
C3	-1.699	-1.119
C4	0.000	0.373
C5	-1.371	0.275
C6	0.852	1.546
O7	2.087	1.564
H8	-0.258	-2.846
H9	-2.685	-1.550
H10	-2.062	1.101
H11	0.241	2.469

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3896	2.2644	1.4025	2.2647	2.4778	2.9128	2.0965	3.3029	3.3044	3.3980
C2	1.3896		1.3691	2.2348	2.2477	3.6154	4.2530	1.0746	2.1868	3.2909	4.3371
C3	2.2644	1.3691		2.2607	1.4320	3.6885	4.6397	2.2496	1.0761	2.2492	4.0783
C4	1.4025	2.2348	2.2607		1.3741	1.4496	2.4027	3.2295	3.3022	2.1870	2.1098
C5	2.2647	2.2477	1.4320	1.3741		2.5601	3.6897	3.3139	2.2488	1.0771	2.7219
C6	2.4778	3.6154	3.6885	1.4496	2.5601		1.2348	4.5301	4.7000	2.9480	1.1072
O7	2.9128	4.2530	4.6397	2.4027	3.6897	1.2348		4.9949	5.6976	4.1747	2.0558
H8	2.0965	1.0746	2.2496	3.2295	3.3139	4.5301	4.9949		2.7515	4.3400	5.3385
H9	3.3029	2.1868	1.0761	3.3022	2.2488	4.7000	5.6976	2.7515		2.7227	4.9707
H10	3.3044	3.2909	2.2492	2.1870	1.0771	2.9480	4.1747	4.3400	2.7227		2.6786
H11	3.3980	4.3371	4.0783	2.1098	2.7219	1.1072	2.0558	5.3385	4.9707	2.6786

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.336	O1	C2	H8	116.005
O1	C4	C5	109.296	O1	C4	C6	120.629
C2	O1	C4	106.335	C2	C3	C5	106.705
C2	C3	H9	126.434	C3	C2	H8	133.659
C3	C5	C4	107.327	C3	C5	H10	126.800
C4	C5	H10	125.873	C4	C6	O7	126.850
C4	C6	H11	110.495	C5	C3	H9	126.861
C5	C4	C6	130.074	O7	C6	H11	122.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.478
2	C	0.103
3	C	-0.249
4	C	0.220
5	C	-0.209
6	C	0.230
7	O	-0.426
8	H	0.234
9	H	0.205
10	H	0.208
11	H	0.161

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

	x	y	z	Total
	-3.933	-1.271	0.000	4.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.124	-2.752	0.000
y	-2.752	-33.897	0.000
z	0.000	0.000	-41.353

Traceless
	x	y	z
x	-5.499	-2.752	0.000
y	-2.752	8.341	0.000
z	0.000	0.000	-2.842

Polar
3z²-r²	-5.684
x²-y²	-9.227
xy	-2.752
xz	0.000
yz	0.000

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

	x	y	z
x	9.712	1.872	0.000
y	1.872	9.878	0.000
z	0.000	0.000	2.395

<r²> (average value of r²) Å²

<r²>	194.751
(<r²>)^1/2	13.955

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-341.448075
Energy at 298.15K	-341.452979
HF Energy	-341.448075
Nuclear repulsion energy	268.159291

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 B3LYPultrafine/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'	3326	3209	0.06	127.42	0.14	0.25
2	A'	3305	3189	1.33	32.73	0.30	0.46
3	A'	3290	3175	0.65	78.70	0.70	0.83
4	A'	2961	2857	105.51	124.55	0.33	0.49
5	A'	1708	1648	130.57	67.79	0.36	0.53
6	A'	1598	1542	53.00	33.21	0.33	0.49
7	A'	1477	1425	95.25	151.76	0.32	0.48
8	A'	1455	1404	1.15	5.35	0.70	0.83
9	A'	1397	1348	11.34	18.16	0.53	0.69
10	A'	1271	1226	27.74	5.73	0.75	0.85
11	A'	1220	1177	8.49	0.92	0.68	0.81
12	A'	1168	1127	5.21	11.71	0.17	0.29
13	A'	1069	1031	15.67	8.52	0.59	0.74
14	A'	1048	1011	24.61	1.18	0.34	0.51
15	A'	940	907	6.55	6.40	0.12	0.21
16	A'	918	886	5.48	7.42	0.70	0.82
17	A'	763	736	72.20	2.44	0.66	0.80
18	A'	492	475	0.79	7.36	0.36	0.53
19	A'	186	179	6.64	0.31	0.44	0.61
20	A"	1079	1041	0.18	8.56	0.75	0.86
21	A"	946	913	0.63	1.87	0.75	0.86
22	A"	889	857	10.83	0.45	0.75	0.86
23	A"	790	762	67.76	0.90	0.75	0.86
24	A"	664	641	0.41	0.66	0.75	0.86
25	A"	620	598	13.01	1.47	0.75	0.86
26	A"	284	274	16.19	2.03	0.75	0.86
27	A"	171	165	1.12	1.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17516.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16901.5 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 B3LYPultrafine/3-21G

A	B	C
0.26971	0.06698	0.05365

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.299	-0.226
C2	1.150	-1.610
C3	-0.179	-1.944
C4	0.000	0.306
C5	-0.915	-0.715
C6	-0.162	1.744
O7	-1.257	2.321
H8	2.060	-2.182
H9	-0.585	-2.940
H10	-1.984	-0.590
H11	0.805	2.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3918	2.2650	1.4034	2.2670	2.4524	3.6079	2.0986	3.3031	3.3026	2.5509
C2	1.3918		1.3696	2.2345	2.2506	3.6013	4.6091	1.0746	2.1857	3.2959	3.9017
C3	2.2650	1.3696		2.2563	1.4321	3.6873	4.3983	2.2509	1.0762	2.2567	4.3329
C4	1.4034	2.2345	2.2563		1.3711	1.4471	2.3747	3.2298	3.2981	2.1766	2.1287
C5	2.2670	2.2506	1.4321	1.3711		2.5718	3.0551	3.3167	2.2493	1.0762	3.4508
C6	2.4524	3.6013	3.6873	1.4471	2.5718		1.2377	4.5108	4.7029	2.9605	1.1038
O7	3.6079	4.6091	4.3983	2.3747	3.0551	1.2377		5.5923	5.3036	2.9997	2.0622
H8	2.0986	1.0746	2.2509	3.2298	3.3167	4.5108	5.5923		2.7507	4.3459	4.6316
H9	3.3031	2.1857	1.0762	3.2981	2.2493	4.7029	5.3036	2.7507		2.7356	5.3984
H10	3.3026	3.2959	2.2567	2.1766	1.0762	2.9605	2.9997	4.3459	2.7356		3.9989
H11	2.5509	3.9017	4.3329	2.1287	3.4508	1.1038	2.0622	4.6316	5.3984	3.9989

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.218	O1	C2	H8	116.026
O1	C4	C5	109.585	O1	C4	C6	118.698
C2	O1	C4	106.148	C2	C3	C5	106.866
C2	C3	H9	126.246	C3	C2	H8	133.756
C3	C5	C4	107.183	C3	C5	H10	127.659
C4	C5	H10	125.158	C4	C6	O7	124.200
C4	C6	H11	112.432	C5	C3	H9	126.888
C5	C4	C6	131.717	O7	C6	H11	123.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.493
2	C	0.099
3	C	-0.251
4	C	0.215
5	C	-0.185
6	C	0.214
7	O	-0.432
8	H	0.233
9	H	0.205
10	H	0.220
11	H	0.176

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

	x	y	z	Total
	1.265	-3.178	0.000	3.420
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.024	3.301	0.000
y	3.301	-38.796	0.000
z	0.000	0.000	-41.309

Traceless
	x	y	z
x	1.029	3.301	0.000
y	3.301	1.370	0.000
z	0.000	0.000	-2.399

Polar
3z²-r²	-4.799
x²-y²	-0.228
xy	3.301
xz	0.000
yz	0.000

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

	x	y	z
x	8.174	-1.247	0.000
y	-1.247	11.304	0.000
z	0.000	0.000	2.384

<r²> (average value of r²) Å²

<r²>	195.925
(<r²>)^1/2	13.997

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)