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 TPSSh/6-311G**

	hartrees
Energy at 0K	-343.451513
Energy at 298.15K	-343.456355
HF Energy	-343.451513
Nuclear repulsion energy	271.374509

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 TPSSh/6-311G**

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'	3277	3277	0.34	156.76	0.15	0.27
2	A'	3255	3255	0.46	66.79	0.33	0.50
3	A'	3243	3243	1.94	87.40	0.72	0.84
4	A'	2893	2893	126.19	159.11	0.32	0.49
5	A'	1755	1755	324.27	119.71	0.34	0.51
6	A'	1598	1598	7.08	4.96	0.51	0.68
7	A'	1505	1505	45.08	83.62	0.32	0.48
8	A'	1430	1430	38.71	43.63	0.40	0.57
9	A'	1394	1394	0.09	18.55	0.12	0.21
10	A'	1287	1287	51.48	6.53	0.45	0.62
11	A'	1244	1244	0.63	8.89	0.34	0.50
12	A'	1188	1188	6.54	3.76	0.13	0.23
13	A'	1108	1108	9.10	11.67	0.28	0.43
14	A'	1046	1046	44.22	3.32	0.38	0.56
15	A'	940	940	18.67	7.13	0.12	0.22
16	A'	893	893	9.70	7.22	0.73	0.85
17	A'	761	761	65.87	1.68	0.66	0.79
18	A'	497	497	0.90	8.59	0.32	0.48
19	A'	194	194	5.27	1.01	0.68	0.81
20	A"	1008	1008	0.02	3.64	0.75	0.86
21	A"	898	898	0.90	0.94	0.75	0.86
22	A"	845	845	6.33	0.03	0.75	0.86
23	A"	782	782	65.28	0.09	0.75	0.86
24	A"	651	651	0.59	2.21	0.75	0.86
25	A"	604	604	7.48	0.20	0.75	0.86
26	A"	296	296	12.59	0.54	0.75	0.86
27	A"	136	136	1.02	1.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17362.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17362.9 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 TPSSh/6-311G**

A	B	C
0.27190	0.06985	0.05558

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.900
C2	-0.547	-1.743
C3	-1.729	-1.055
C4	0.000	0.372
C5	-1.374	0.321
C6	0.915	1.503
O7	2.127	1.429
H8	-0.303	-2.793
H9	-2.720	-1.481
H10	-2.039	1.172
H11	0.386	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3514	2.2431	1.3695	2.2437	2.4367	2.8351	2.0598	3.2805	3.2833	3.3819
C2	1.3514		1.3671	2.1840	2.2228	3.5596	4.1481	1.0780	2.1879	3.2736	4.3245
C3	2.2431	1.3671		2.2413	1.4207	3.6782	4.5861	2.2477	1.0788	2.2478	4.1191
C4	1.3695	2.1840	2.2413		1.3746	1.4547	2.3749	3.1788	3.2910	2.1899	2.1433
C5	2.2437	2.2228	1.4207	1.3746		2.5756	3.6716	3.2923	2.2494	1.0797	2.7855
C6	2.4367	3.5596	3.6782	1.4547	2.5756		1.2146	4.4649	4.7026	2.9716	1.1106
O7	2.8351	4.1481	4.5861	2.3749	3.6716	1.2146		4.8706	5.6529	4.1733	2.0335
H8	2.0598	1.0780	2.2477	3.1788	3.2923	4.4649	4.8706		2.7490	4.3273	5.3174
H9	3.2805	2.1879	1.0788	3.2910	2.2494	4.7026	5.6529	2.7490		2.7391	5.0338
H10	3.2833	3.2736	2.2478	2.1899	1.0797	2.9716	4.1733	4.3273	2.7391		2.7552
H11	3.3819	4.3245	4.1191	2.1433	2.7855	1.1106	2.0335	5.3174	5.0338	2.7552

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.204	O1	C2	H8	115.504
O1	C4	C5	109.698	O1	C4	C6	119.230
C2	O1	C4	106.770	C2	C3	C5	105.734
C2	C3	H9	126.487	C3	C2	H8	133.292
C3	C5	C4	106.594	C3	C5	H10	127.519
C4	C5	H10	125.887	C4	C6	O7	125.435
C4	C6	H11	112.643	C5	C3	H9	127.780
C5	C4	C6	131.072	O7	C6	H11	121.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.237
2	C	0.106
3	C	-0.162
4	C	0.104
5	C	-0.116
6	C	0.205
7	O	-0.305
8	H	0.120
9	H	0.109
10	H	0.108
11	H	0.068

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

	x	y	z	Total
	-3.972	-1.194	0.000	4.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.000	2.023	0.000
y	2.023	10.912	0.000
z	0.000	0.000	4.075

<r²> (average value of r²) Å²

<r²>	190.929
(<r²>)^1/2	13.818

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-343.453333
Energy at 298.15K	-343.458166
HF Energy	-343.453333
Nuclear repulsion energy	270.540624

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 TPSSh/6-311G**

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'	3278	3278	0.44	166.66	0.15	0.27
2	A'	3264	3264	0.11	37.90	0.32	0.49
3	A'	3247	3247	1.50	96.88	0.70	0.82
4	A'	2918	2918	115.06	168.79	0.33	0.50
5	A'	1749	1749	264.60	89.04	0.37	0.54
6	A'	1605	1605	60.06	19.49	0.37	0.54
7	A'	1494	1494	114.24	157.81	0.30	0.46
8	A'	1443	1443	1.85	7.45	0.75	0.86
9	A'	1397	1397	13.60	28.42	0.37	0.54
10	A'	1267	1267	27.02	4.25	0.39	0.56
11	A'	1215	1215	3.30	1.85	0.42	0.59
12	A'	1180	1180	12.74	6.23	0.11	0.20
13	A'	1112	1112	22.62	14.29	0.28	0.44
14	A'	1039	1039	41.21	1.79	0.32	0.48
15	A'	955	955	6.99	7.25	0.14	0.25
16	A'	893	893	5.81	6.63	0.75	0.86
17	A'	752	752	73.31	2.78	0.60	0.75
18	A'	492	492	0.87	7.19	0.37	0.54
19	A'	198	198	6.93	0.33	0.42	0.59
20	A"	1016	1016	0.01	4.91	0.75	0.86
21	A"	907	907	1.39	1.04	0.75	0.86
22	A"	852	852	8.37	0.01	0.75	0.86
23	A"	779	779	59.95	0.19	0.75	0.86
24	A"	641	641	0.25	0.95	0.75	0.86
25	A"	606	606	10.98	0.43	0.75	0.86
26	A"	258	258	13.81	1.74	0.75	0.86
27	A"	160	160	1.89	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17358.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17358.3 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 TPSSh/6-311G**

A	B	C
0.27328	0.06815	0.05455

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.251	-0.283
C2	1.066	-1.622
C3	-0.267	-1.932
C4	0.000	0.290
C5	-0.959	-0.692
C6	-0.063	1.743
O7	-1.106	2.371
H8	1.964	-2.218
H9	-0.692	-2.924
H10	-2.024	-0.521
H11	0.927	2.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3520	2.2411	1.3758	2.2471	2.4149	3.5488	2.0619	3.2783	3.2832	2.5458
C2	1.3520		1.3680	2.1891	2.2277	3.5496	4.5450	1.0779	2.1868	3.2797	3.8669
C3	2.2411	1.3680		2.2378	1.4196	3.6807	4.3835	2.2493	1.0790	2.2532	4.3415
C4	1.3758	2.1891	2.2378		1.3725	1.4546	2.3561	3.1852	3.2872	2.1801	2.1612
C5	2.2471	2.2277	1.4196	1.3725		2.5949	3.0664	3.2969	2.2473	1.0787	3.4882
C6	2.4149	3.5496	3.6807	1.4546	2.5949		1.2168	4.4494	4.7090	2.9952	1.1088
O7	3.5488	4.5450	4.3835	2.3561	3.0664	1.2168		5.5204	5.3104	3.0338	2.0368
H8	2.0619	1.0779	2.2493	3.1852	3.2969	4.4494	5.5204		2.7483	4.3337	4.5787
H9	3.2783	2.1868	1.0790	3.2872	2.2473	4.7090	5.3104	2.7483		2.7470	5.4136
H10	3.2832	3.2797	2.2532	2.1801	1.0787	2.9952	3.0338	4.3337	2.7470		4.0426
H11	2.5458	3.8669	4.3415	2.1612	3.4882	1.1088	2.0368	4.5787	5.4136	4.0426

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.958	O1	C2	H8	115.651
O1	C4	C5	109.695	O1	C4	C6	117.093
C2	O1	C4	106.734	C2	C3	C5	106.082
C2	C3	H9	126.277	C3	C2	H8	133.391
C3	C5	C4	106.531	C3	C5	H10	128.298
C4	C5	H10	125.171	C4	C6	O7	123.520
C4	C6	H11	114.260	C5	C3	H9	127.641
C5	C4	C6	133.212	O7	C6	H11	122.220

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.259
2	C	0.103
3	C	-0.160
4	C	0.096
5	C	-0.086
6	C	0.197
7	O	-0.313
8	H	0.119
9	H	0.110
10	H	0.112
11	H	0.081

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

	x	y	z	Total
	1.438	-3.304	0.000	3.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.075	-1.115	0.000
y	-1.115	12.842	0.000
z	0.000	0.000	4.050

<r²> (average value of r²) Å²

<r²>	193.297
(<r²>)^1/2	13.903

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/6-311G**

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: TPSSh/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)