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 B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-343.159598
Energy at 298.15K	-343.164342
HF Energy	-343.159598
Nuclear repulsion energy	270.277053

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 B97D3/6-31G(2df,p)

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'	3232	3232	1.15	168.70	0.12	0.21
2	A'	3213	3213	0.96	43.23	0.49	0.65
3	A'	3203	3203	1.85	91.84	0.71	0.83
4	A'	2796	2796	133.09	129.09	0.33	0.50
5	A'	1731	1731	288.81	104.06	0.32	0.48
6	A'	1559	1559	8.16	3.29	0.51	0.67
7	A'	1473	1473	39.15	64.38	0.33	0.49
8	A'	1396	1396	35.73	37.30	0.36	0.53
9	A'	1371	1371	0.08	14.09	0.13	0.23
10	A'	1265	1265	36.46	6.13	0.53	0.69
11	A'	1211	1211	1.08	7.05	0.36	0.53
12	A'	1161	1161	2.95	3.03	0.18	0.30
13	A'	1086	1086	9.61	10.19	0.23	0.38
14	A'	1025	1025	37.79	2.36	0.45	0.62
15	A'	918	918	15.83	8.64	0.12	0.21
16	A'	888	888	10.41	6.12	0.71	0.83
17	A'	754	754	57.59	2.20	0.48	0.65
18	A'	493	493	0.64	9.34	0.30	0.47
19	A'	196	196	4.53	0.83	0.66	0.79
20	A"	984	984	0.06	4.31	0.75	0.86
21	A"	848	848	1.13	0.91	0.75	0.86
22	A"	799	799	8.17	0.27	0.75	0.86
23	A"	755	755	44.23	0.37	0.75	0.86
24	A"	642	642	0.68	2.61	0.75	0.86
25	A"	594	594	5.86	0.20	0.75	0.86
26	A"	293	293	8.82	0.48	0.75	0.86
27	A"	135	135	0.98	1.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17008.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17008.7 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 B97D3/6-31G(2df,p)

A	B	C
0.27002	0.06918	0.05507

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.523	-0.902
C2	-0.527	-1.760
C3	-1.722	-1.080
C4	0.000	0.372
C5	-1.380	0.302
C6	0.896	1.517
O7	2.114	1.476
H8	-0.270	-2.811
H9	-2.711	-1.518
H10	-2.056	1.149
H11	0.330	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3560	2.2521	1.3770	2.2527	2.4477	2.8609	2.0670	3.2929	3.2952	3.3911
C2	1.3560		1.3743	2.1954	2.2316	3.5725	4.1766	1.0822	2.1976	3.2860	4.3289
C3	2.2521	1.3743		2.2520	1.4241	3.6878	4.6093	2.2589	1.0823	2.2543	4.1123
C4	1.3770	2.1954	2.2520		1.3820	1.4546	2.3851	3.1938	3.3048	2.1977	2.1377
C5	2.2527	2.2316	1.4241	1.3820		2.5805	3.6861	3.3053	2.2552	1.0831	2.7720
C6	2.4477	3.5725	3.6878	1.4546	2.5805		1.2182	4.4823	4.7146	2.9748	1.1200
O7	2.8609	4.1766	4.6093	2.3851	3.6861	1.2182		4.9050	5.6787	4.1823	2.0485
H8	2.0670	1.0822	2.2589	3.1938	3.3053	4.4823	4.9050		2.7626	4.3440	5.3283
H9	3.2929	2.1976	1.0823	3.3048	2.2552	4.7146	5.6787	2.7626		2.7467	5.0264
H10	3.2952	3.2860	2.2543	2.1977	1.0831	2.9748	4.1823	4.3440	2.7467		2.7337
H11	3.3911	4.3289	4.1123	2.1377	2.7720	1.1200	2.0485	5.3283	5.0264	2.7337

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.141	O1	C2	H8	115.481
O1	C4	C5	109.472	O1	C4	C6	119.611
C2	O1	C4	106.887	C2	C3	C5	105.762
C2	C3	H9	126.504	C3	C2	H8	133.378
C3	C5	C4	106.738	C3	C5	H10	127.562
C4	C5	H10	125.700	C4	C6	O7	126.114
C4	C6	H11	111.599	C5	C3	H9	127.734
C5	C4	C6	130.917	O7	C6	H11	122.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.166
2	C	0.016
3	C	-0.171
4	C	0.290
5	C	-0.237
6	C	0.069
7	O	-0.286
8	H	0.151
9	H	0.128
10	H	0.131
11	H	0.074

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

	x	y	z	Total
	-3.819	-1.417	0.000	4.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.644	-2.934	0.000
y	-2.934	-33.841	0.000
z	0.000	0.000	-39.916

Traceless
	x	y	z
x	-5.765	-2.934	0.000
y	-2.934	7.438	0.000
z	0.000	0.000	-1.673

Polar
3z²-r²	-3.346
x²-y²	-8.802
xy	-2.934
xz	0.000
yz	0.000

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

	x	y	z
x	10.963	2.198	0.000
y	2.198	11.349	0.000
z	0.000	0.000	4.036

<r²> (average value of r²) Å²

<r²>	192.033
(<r²>)^1/2	13.858

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-343.160893
Energy at 298.15K	-343.165623
HF Energy	-343.160893
Nuclear repulsion energy	269.590756

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 B97D3/6-31G(2df,p)

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'	3233	3233	1.17	178.71	0.11	0.20
2	A'	3223	3223	0.18	22.34	0.75	0.86
3	A'	3207	3207	1.59	94.54	0.74	0.85
4	A'	2823	2823	126.99	141.26	0.34	0.51
5	A'	1722	1722	232.68	82.52	0.34	0.51
6	A'	1564	1564	55.34	12.83	0.33	0.50
7	A'	1462	1462	97.88	115.73	0.30	0.46
8	A'	1414	1414	1.33	3.52	0.47	0.64
9	A'	1370	1370	12.38	28.55	0.42	0.59
10	A'	1242	1242	19.74	4.66	0.48	0.65
11	A'	1183	1183	4.26	1.30	0.74	0.85
12	A'	1158	1158	6.01	5.22	0.13	0.24
13	A'	1091	1091	21.49	13.05	0.21	0.35
14	A'	1017	1017	34.73	0.72	0.31	0.47
15	A'	933	933	6.16	9.15	0.14	0.24
16	A'	887	887	6.45	5.35	0.75	0.86
17	A'	746	746	64.46	3.40	0.53	0.69
18	A'	488	488	0.70	7.87	0.33	0.50
19	A'	199	199	5.95	0.18	0.33	0.50
20	A"	998	998	0.13	5.21	0.75	0.86
21	A"	862	862	1.84	1.09	0.75	0.86
22	A"	807	807	11.74	0.59	0.75	0.86
23	A"	749	749	38.37	0.30	0.75	0.86
24	A"	632	632	0.45	0.90	0.75	0.86
25	A"	596	596	8.44	0.54	0.75	0.86
26	A"	254	254	9.38	1.51	0.75	0.86
27	A"	160	160	1.64	1.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17007.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17007.6 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 B97D3/6-31G(2df,p)

A	B	C
0.27110	0.06772	0.05419

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.259	-0.276
C2	1.081	-1.621
C3	-0.257	-1.939
C4	0.000	0.295
C5	-0.957	-0.700
C6	-0.077	1.747
O7	-1.127	2.370
H8	1.987	-2.213
H9	-0.678	-2.936
H10	-2.026	-0.535
H11	0.920	2.251

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3563	2.2499	1.3821	2.2554	2.4244	3.5628	2.0687	3.2904	3.2946	2.5498
C2	1.3563		1.3753	2.1996	2.2360	3.5614	4.5609	1.0821	2.1967	3.2913	3.8752
C3	2.2499	1.3753		2.2487	1.4230	3.6906	4.3962	2.2605	1.0825	2.2589	4.3525
C4	1.3821	2.1996	2.2487		1.3802	1.4543	2.3615	3.1991	3.3015	2.1890	2.1620
C5	2.2554	2.2360	1.4230	1.3802		2.6004	3.0750	3.3094	2.2534	1.0820	3.4976
C6	2.4244	3.5614	3.6906	1.4543	2.6004		1.2207	4.4652	4.7217	3.0004	1.1177
O7	3.5628	4.5609	4.3962	2.3615	3.0750	1.2207		5.5404	5.3253	3.0405	2.0507
H8	2.0687	1.0821	2.2605	3.1991	3.3094	4.4652	5.5404		2.7618	4.3496	4.5892
H9	3.2904	2.1967	1.0825	3.3015	2.2534	4.7217	5.3253	2.7618		2.7541	5.4281
H10	3.2946	3.2913	2.2589	2.1890	1.0820	3.0004	3.0405	4.3496	2.7541		4.0546
H11	2.5498	3.8752	4.3525	2.1620	3.4976	1.1177	2.0507	4.5892	5.4281	4.0546

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.908	O1	C2	H8	115.621
O1	C4	C5	109.471	O1	C4	C6	117.445
C2	O1	C4	106.881	C2	C3	C5	106.070
C2	C3	H9	126.292	C3	C2	H8	133.471
C3	C5	C4	106.669	C3	C5	H10	128.264
C4	C5	H10	125.067	C4	C6	O7	123.736
C4	C6	H11	113.765	C5	C3	H9	127.638
C5	C4	C6	133.083	O7	C6	H11	122.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.177
2	C	0.005
3	C	-0.165
4	C	0.286
5	C	-0.235
6	C	0.067
7	O	-0.279
8	H	0.149
9	H	0.127
10	H	0.143
11	H	0.078

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

	x	y	z	Total
	1.406	-3.303	0.000	3.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.789	3.489	0.000
y	3.489	-39.387	0.000
z	0.000	0.000	-39.891

Traceless
	x	y	z
x	1.850	3.489	0.000
y	3.489	-0.547	0.000
z	0.000	0.000	-1.303

Polar
3z²-r²	-2.606
x²-y²	1.598
xy	3.489
xz	0.000
yz	0.000

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

	x	y	z
x	9.076	-1.168	0.000
y	-1.168	13.222	0.000
z	0.000	0.000	4.032

<r²> (average value of r²) Å²

<r²>	194.016
(<r²>)^1/2	13.929

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/6-31G(2df,p)

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: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)