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 LSDA/6-31G**

	hartrees
Energy at 0K	-341.513701
Energy at 298.15K	-341.518457
Nuclear repulsion energy	272.493018

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3165	0.63
2	A'	3208	3148	1.44
3	A'	3198	3139	0.34
4	A'	2805	2753	110.20
5	A'	1782	1749	268.01
6	A'	1599	1569	8.64
7	A'	1505	1477	48.37
8	A'	1430	1403	25.35
9	A'	1357	1331	5.85
10	A'	1323	1298	27.21
11	A'	1247	1224	3.96
12	A'	1191	1168	3.73
13	A'	1096	1075	14.13
14	A'	1017	998	40.02
15	A'	946	929	15.64
16	A'	877	861	9.60
17	A'	760	746	52.55
18	A'	495	486	1.34
19	A'	187	184	5.04
20	A"	972	954	0.09
21	A"	864	848	0.82
22	A"	803	788	5.72
23	A"	750	736	55.49
24	A"	657	644	0.96
25	A"	598	587	6.51
26	A"	296	291	9.36
27	A"	137	135	0.87

Unscaled Zero Point Vibrational Energy (zpe) 17163.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16842.1 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 LSDA/6-31G**

A	B	C
0.27273	0.07084	0.05624

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

Geometric Data calculated at LSDA/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	-1.718	-1.051
C4	0.000	0.371
C5	-1.374	0.316
C6	0.901	1.494
O7	2.117	1.415
H8	-0.282	-2.792
H9	-2.715	-1.490
H10	-2.045	1.176
H11	0.360	2.481

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3396	2.2339	1.3565	2.2344	2.4113	2.8067	2.0636	3.2808	3.2824	3.3697
C2	1.3396		1.3690	2.1682	2.2142	3.5278	4.1113	1.0894	2.1985	3.2778	4.3045
C3	2.2339	1.3690		2.2309	1.4100	3.6521	4.5598	2.2568	1.0892	2.2509	4.0979
C4	1.3565	2.1682	2.2309		1.3754	1.4391	2.3601	3.1757	3.2921	2.1974	2.1396
C5	2.2344	2.2142	1.4100	1.3754		2.5619	3.6600	3.2942	2.2496	1.0904	2.7734
C6	2.4113	3.5278	3.6521	1.4391	2.5619		1.2184	4.4454	4.6883	2.9630	1.1258
O7	2.8067	4.1113	4.5598	2.3601	3.6600	1.2184		4.8424	5.6382	4.1687	2.0551
H8	2.0636	1.0894	2.2568	3.1757	3.2942	4.4454	4.8424		2.7598	4.3416	5.3112
H9	3.2808	2.1985	1.0892	3.2921	2.2496	4.6883	5.6382	2.7598		2.7489	5.0222
H10	3.2824	3.2778	2.2509	2.1974	1.0904	2.9630	4.1687	4.3416	2.7489		2.7358
H11	3.3697	4.3045	4.0979	2.1396	2.7734	1.1258	2.0551	5.3112	5.0222	2.7358

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.120	O1	C2	H8	115.939
O1	C4	C5	109.746	O1	C4	C6	119.177
C2	O1	C4	107.058	C2	C3	C5	105.639
C2	C3	H9	126.480	C3	C2	H8	132.941
C3	C5	C4	106.437	C3	C5	H10	127.918
C4	C5	H10	125.645	C4	C6	O7	125.069
C4	C6	H11	112.491	C5	C3	H9	127.882
C5	C4	C6	131.077	O7	C6	H11	122.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/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	-1.394	0.000	4.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.752	-2.765	0.000
y	-2.765	-33.538	0.000
z	0.000	0.000	-40.360

Traceless
	x	y	z
x	-5.803	-2.765	0.000
y	-2.765	8.018	0.000
z	0.000	0.000	-2.215

Polar
3z²-r²	-4.430
x²-y²	-9.214
xy	-2.765
xz	0.000
yz	0.000

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

	x	y	z
x	10.678	2.061	0.000
y	2.061	10.855	0.000
z	0.000	0.000	3.386

<r²> (average value of r²) Å²

<r²>	188.844
(<r²>)^1/2	13.742

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-341.515192
Energy at 298.15K	-341.519934
Nuclear repulsion energy	271.693961

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3165	0.80
2	A'	3216	3156	3.44
3	A'	3202	3142	0.24
4	A'	2826	2773	103.40
5	A'	1775	1742	229.14
6	A'	1609	1579	52.40
7	A'	1500	1472	89.20
8	A'	1433	1406	0.04
9	A'	1378	1353	13.88
10	A'	1263	1240	16.48
11	A'	1253	1229	3.66
12	A'	1178	1156	7.75
13	A'	1104	1083	23.78
14	A'	1007	988	42.78
15	A'	956	938	4.09
16	A'	876	860	5.22
17	A'	742	728	55.83
18	A'	496	487	1.22
19	A'	187	184	6.93
20	A"	982	964	0.00
21	A"	873	857	1.25
22	A"	810	794	8.90
23	A"	747	733	49.84
24	A"	646	634	1.06
25	A"	600	589	9.44
26	A"	259	254	10.42
27	A"	162	159	1.41

Unscaled Zero Point Vibrational Energy (zpe) 17152.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16832.1 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 LSDA/6-31G**

A	B	C
0.27367	0.06919	0.05523

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.236
C2	1.120	-1.569
C3	-0.203	-1.926
C4	0.000	0.292
C5	-0.930	-0.719
C6	-0.120	1.725
O7	-1.193	2.307
H8	2.045	-2.144
H9	-0.596	-2.942
H10	-2.009	-0.571
H11	0.865	2.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3403	2.2317	1.3610	2.2372	2.3951	3.5296	2.0657	3.2785	3.2810	2.5330
C2	1.3403		1.3701	2.1723	2.2191	3.5204	4.5142	1.0893	2.1977	3.2845	3.8448
C3	2.2317	1.3701		2.2272	1.4089	3.6523	4.3475	2.2586	1.0894	2.2579	4.3268
C4	1.3610	2.1723	2.2272		1.3736	1.4385	2.3419	3.1808	3.2883	2.1868	2.1561
C5	2.2372	2.2191	1.4089	1.3736		2.5750	3.0377	3.2987	2.2476	1.0895	3.4839
C6	2.3951	3.5204	3.6523	1.4385	2.5750		1.2203	4.4343	4.6914	2.9737	1.1243
O7	3.5296	4.5142	4.3475	2.3419	3.0377	1.2203		5.5046	5.2828	2.9920	2.0583
H8	2.0657	1.0893	2.2586	3.1808	3.2987	4.4343	5.5046		2.7595	4.3489	4.5664
H9	3.2785	2.1977	1.0894	3.2883	2.2476	4.6914	5.2828	2.7595		2.7596	5.4099
H10	3.2810	3.2845	2.2579	2.1868	1.0895	2.9737	2.9920	4.3489	2.7596		4.0393
H11	2.5330	3.8448	4.3268	2.1561	3.4839	1.1243	2.0583	4.5664	5.4099	4.0393

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.851	O1	C2	H8	116.091
O1	C4	C5	109.788	O1	C4	C6	117.614
C2	O1	C4	107.053	C2	C3	C5	105.974
C2	C3	H9	126.269	C3	C2	H8	133.058
C3	C5	C4	106.334	C3	C5	H10	128.860
C4	C5	H10	124.807	C4	C6	O7	123.276
C4	C6	H11	114.002	C5	C3	H9	127.757
C5	C4	C6	132.598	O7	C6	H11	122.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/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
	1.538	-3.339	0.000	3.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.949	3.481	0.000
y	3.481	-39.125	0.000
z	0.000	0.000	-40.331

Traceless
	x	y	z
x	1.779	3.481	0.000
y	3.481	0.015	0.000
z	0.000	0.000	-1.794

Polar
3z²-r²	-3.588
x²-y²	1.176
xy	3.481
xz	0.000
yz	0.000

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

	x	y	z
x	8.892	-1.271	0.000
y	-1.271	12.640	0.000
z	0.000	0.000	3.385

<r²> (average value of r²) Å²

<r²>	191.048
(<r²>)^1/2	13.822

All results from a given calculation for C₅H₄O₂ (furfural)

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)