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 SVWN/6-31G**

	hartrees
Energy at 0K	-341.513699
Energy at 298.15K	-341.518455
HF Energy	-341.513699
Nuclear repulsion energy	272.494665

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 SVWN/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'	3224	3171	0.64	171.66	0.11	0.20
2	A'	3207	3154	1.45	44.05	0.57	0.72
3	A'	3197	3145	0.34	86.94	0.66	0.80
4	A'	2805	2760	110.20	132.47	0.32	0.49
5	A'	1782	1753	267.99	95.37	0.33	0.50
6	A'	1600	1574	8.72	3.51	0.44	0.61
7	A'	1505	1481	48.35	77.07	0.35	0.51
8	A'	1430	1406	25.26	16.05	0.51	0.68
9	A'	1357	1335	5.99	4.73	0.09	0.16
10	A'	1323	1301	27.07	9.37	0.24	0.39
11	A'	1247	1227	3.96	5.85	0.38	0.55
12	A'	1191	1171	3.74	4.54	0.32	0.49
13	A'	1096	1078	14.19	10.92	0.21	0.35
14	A'	1017	1001	40.06	3.51	0.60	0.75
15	A'	946	931	15.57	7.52	0.16	0.28
16	A'	877	863	9.56	6.09	0.75	0.86
17	A'	760	748	52.55	2.09	0.51	0.68
18	A'	495	487	1.33	8.99	0.34	0.51
19	A'	187	183	5.06	0.85	0.68	0.81
20	A"	972	956	0.09	6.16	0.75	0.86
21	A"	864	850	0.86	0.93	0.75	0.86
22	A"	803	790	5.51	0.66	0.75	0.86
23	A"	750	738	55.70	1.24	0.75	0.86
24	A"	656	646	0.97	3.65	0.75	0.86
25	A"	598	589	6.48	0.09	0.75	0.86
26	A"	296	291	9.35	0.73	0.75	0.86
27	A"	138	136	0.88	1.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17161.0 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 16881.3 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 SVWN/6-31G**

A	B	C
0.27272	0.07085	0.05624

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

Geometric Data calculated at SVWN/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.886
C2	-0.530	-1.731
C3	-1.719	-1.051
C4	0.000	0.372
C5	-1.374	0.316
C6	0.902	1.493
O7	2.117	1.414
H8	-0.282	-2.792
H9	-2.716	-1.490
H10	-2.045	1.176
H11	0.361	2.481

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3396	2.2338	1.3565	2.2344	2.4111	2.8064	2.0636	3.2808	3.2824	3.3697
C2	1.3396		1.3690	2.1682	2.2144	3.5277	4.1111	1.0894	2.1985	3.2779	4.3047
C3	2.2338	1.3690		2.2309	1.4100	3.6521	4.5597	2.2568	1.0892	2.2510	4.0982
C4	1.3565	2.1682	2.2309		1.3754	1.4391	2.3601	3.1757	3.2921	2.1974	2.1397
C5	2.2344	2.2144	1.4100	1.3754		2.5620	3.6601	3.2943	2.2496	1.0904	2.7738
C6	2.4111	3.5277	3.6521	1.4391	2.5620		1.2184	4.4453	4.6883	2.9633	1.1258
O7	2.8064	4.1111	4.5597	2.3601	3.6601	1.2184		4.8421	5.6381	4.1689	2.0551
H8	2.0636	1.0894	2.2568	3.1757	3.2943	4.4453	4.8421		2.7598	4.3417	5.3113
H9	3.2808	2.1985	1.0892	3.2921	2.2496	4.6883	5.6381	2.7598		2.7489	5.0225
H10	3.2824	3.2779	2.2510	2.1974	1.0904	2.9633	4.1689	4.3417	2.7489		2.7363
H11	3.3697	4.3047	4.0982	2.1397	2.7738	1.1258	2.0551	5.3113	5.0225	2.7363

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.113	O1	C2	H8	115.942
O1	C4	C5	109.748	O1	C4	C6	119.166
C2	O1	C4	107.065	C2	C3	C5	105.643
C2	C3	H9	126.476	C3	C2	H8	132.944
C3	C5	C4	106.431	C3	C5	H10	127.920
C4	C5	H10	125.650	C4	C6	O7	125.065
C4	C6	H11	112.500	C5	C3	H9	127.881
C5	C4	C6	131.086	O7	C6	H11	122.435

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.343
2	C	0.092
3	C	-0.167
4	C	0.239
5	C	-0.143
6	C	0.154
7	O	-0.368
8	H	0.159
9	H	0.143
10	H	0.147
11	H	0.086

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

	x	y	z	Total
	-3.893	-1.392	0.000	4.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.754	-2.762	0.000
y	-2.762	-33.534	0.000
z	0.000	0.000	-40.360

Traceless
	x	y	z
x	-5.807	-2.762	0.000
y	-2.762	8.023	0.000
z	0.000	0.000	-2.216

Polar
3z²-r²	-4.432
x²-y²	-9.220
xy	-2.762
xz	0.000
yz	0.000

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

	x	y	z
x	10.679	2.061	0.000
y	2.061	10.854	0.000
z	0.000	0.000	3.386

<r²> (average value of r²) Å²

<r²>	188.839
(<r²>)^1/2	13.742

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at SVWN/6-31G**

	hartrees
Energy at 0K	-341.515191
Energy at 298.15K	-341.519934
HF Energy	-341.515191
Nuclear repulsion energy	271.696734

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 SVWN/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'	3225	3172	0.79	181.50	0.11	0.19
2	A'	3215	3163	3.47	20.83	0.70	0.82
3	A'	3201	3149	0.23	92.81	0.75	0.85
4	A'	2826	2780	103.42	146.67	0.33	0.50
5	A'	1775	1746	228.99	80.15	0.35	0.52
6	A'	1609	1583	52.37	12.49	0.34	0.51
7	A'	1500	1475	89.31	108.18	0.33	0.50
8	A'	1433	1409	0.02	6.62	0.74	0.85
9	A'	1378	1356	13.92	10.60	0.37	0.54
10	A'	1263	1243	16.41	6.28	0.28	0.44
11	A'	1253	1232	3.70	2.18	0.75	0.86
12	A'	1178	1159	7.68	1.15	0.39	0.56
13	A'	1104	1086	23.87	15.69	0.18	0.30
14	A'	1007	990	42.82	1.34	0.64	0.78
15	A'	956	940	4.10	7.45	0.20	0.34
16	A'	876	862	5.15	5.38	0.73	0.84
17	A'	742	730	55.82	3.53	0.50	0.67
18	A'	496	488	1.21	7.84	0.39	0.56
19	A'	187	184	6.95	0.21	0.38	0.55
20	A"	982	966	0.00	7.62	0.75	0.86
21	A"	873	858	1.29	1.24	0.75	0.86
22	A"	809	796	8.58	1.32	0.75	0.86
23	A"	747	735	50.12	1.17	0.75	0.86
24	A"	646	635	1.05	1.59	0.75	0.86
25	A"	600	591	9.43	0.37	0.75	0.86
26	A"	260	255	10.45	1.88	0.75	0.86
27	A"	163	160	1.40	1.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17151.1 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 16871.6 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 SVWN/6-31G**

A	B	C
0.27365	0.06920	0.05523

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

Geometric Data calculated at SVWN/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.235
C2	1.121	-1.568
C3	-0.201	-1.926
C4	0.000	0.292
C5	-0.929	-0.720
C6	-0.122	1.725
O7	-1.195	2.306
H8	2.047	-2.142
H9	-0.594	-2.942
H10	-2.009	-0.573
H11	0.862	2.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3402	2.2317	1.3611	2.2372	2.3954	3.5297	2.0656	3.2785	3.2810	2.5336
C2	1.3402		1.3701	2.1722	2.2191	3.5205	4.5140	1.0893	2.1976	3.2845	3.8453
C3	2.2317	1.3701		2.2272	1.4089	3.6522	4.3470	2.2586	1.0894	2.2580	4.3270
C4	1.3611	2.1722	2.2272		1.3736	1.4384	2.3418	3.1808	3.2883	2.1868	2.1562
C5	2.2372	2.2191	1.4089	1.3736		2.5748	3.0371	3.2987	2.2476	1.0895	3.4839
C6	2.3954	3.5205	3.6522	1.4384	2.5748		1.2203	4.4345	4.6913	2.9732	1.1243
O7	3.5297	4.5140	4.3470	2.3418	3.0371	1.2203		5.5046	5.2822	2.9910	2.0583
H8	2.0656	1.0893	2.2586	3.1808	3.2987	4.4345	5.5046		2.7594	4.3488	4.5670
H9	3.2785	2.1976	1.0894	3.2883	2.2476	4.6913	5.2822	2.7594		2.7597	5.4101
H10	3.2810	3.2845	2.2580	2.1868	1.0895	2.9732	2.9910	4.3488	2.7597		4.0390
H11	2.5336	3.8453	4.3270	2.1562	3.4839	1.1243	2.0583	4.5670	5.4101	4.0390

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.854	O1	C2	H8	116.090
O1	C4	C5	109.789	O1	C4	C6	117.634
C2	O1	C4	107.051	C2	C3	C5	105.974
C2	C3	H9	126.266	C3	C2	H8	133.056
C3	C5	C4	106.333	C3	C5	H10	128.867
C4	C5	H10	124.800	C4	C6	O7	123.262
C4	C6	H11	114.013	C5	C3	H9	127.760
C5	C4	C6	132.577	O7	C6	H11	122.725

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.361
2	C	0.087
3	C	-0.165
4	C	0.231
5	C	-0.127
6	C	0.153
7	O	-0.371
8	H	0.157
9	H	0.143
10	H	0.159
11	H	0.094

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

	x	y	z	Total
	1.541	-3.337	0.000	3.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.957	3.482	0.000
y	3.482	-39.115	0.000
z	0.000	0.000	-40.331

Traceless
	x	y	z
x	1.766	3.482	0.000
y	3.482	0.029	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.589
x²-y²	1.158
xy	3.482
xz	0.000
yz	0.000

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

	x	y	z
x	8.894	-1.274	0.000
y	-1.274	12.638	0.000
z	0.000	0.000	3.385

<r²> (average value of r²) Å²

<r²>	191.039
(<r²>)^1/2	13.822

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: SVWN/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: SVWN/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)