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 wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-343.256594
Energy at 298.15K	-343.261503
HF Energy	-343.256594
Nuclear repulsion energy	272.744106

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 wB97X-D/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'	3306	3306	0.26	147.36	0.11	0.20
2	A'	3287	3287	0.06	39.74	0.60	0.75
3	A'	3276	3276	1.16	79.10	0.63	0.78
4	A'	2916	2916	103.24	116.82	0.31	0.48
5	A'	1843	1843	314.29	125.77	0.31	0.48
6	A'	1640	1640	8.63	13.91	0.41	0.58
7	A'	1537	1537	43.80	93.98	0.30	0.46
8	A'	1452	1452	44.54	51.34	0.38	0.55
9	A'	1416	1416	0.37	13.91	0.12	0.22
10	A'	1326	1326	44.87	6.39	0.33	0.50
11	A'	1262	1262	5.45	11.71	0.51	0.67
12	A'	1225	1225	8.11	4.04	0.12	0.21
13	A'	1128	1128	9.80	10.90	0.40	0.58
14	A'	1048	1048	41.14	4.90	0.36	0.53
15	A'	967	967	17.16	4.89	0.09	0.16
16	A'	908	908	11.18	6.90	0.72	0.84
17	A'	777	777	66.95	1.33	0.73	0.85
18	A'	505	505	0.87	6.45	0.29	0.45
19	A'	200	200	5.82	0.81	0.63	0.77
20	A"	1032	1032	0.04	4.82	0.75	0.86
21	A"	907	907	1.61	0.92	0.75	0.86
22	A"	861	861	3.66	0.29	0.75	0.86
23	A"	799	799	54.60	0.39	0.75	0.86
24	A"	670	670	1.10	2.57	0.75	0.86
25	A"	619	619	7.19	0.26	0.75	0.86
26	A"	295	295	11.18	0.46	0.75	0.86
27	A"	137	137	1.71	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17668.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17668.2 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 wB97X-D/6-31G(2df,p)

A	B	C
0.27517	0.07042	0.05607

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.503	-0.895
C2	-0.542	-1.733
C3	-1.721	-1.054
C4	0.000	0.362
C5	-1.364	0.322
C6	0.913	1.498
O7	2.115	1.426
H8	-0.302	-2.784
H9	-2.711	-1.481
H10	-2.025	1.176
H11	0.380	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3395	2.2296	1.3541	2.2289	2.4277	2.8267	2.0530	3.2664	3.2675	3.3696
C2	1.3395		1.3603	2.1642	2.2133	3.5435	4.1287	1.0781	2.1827	3.2645	4.3051
C3	2.2296	1.3603		2.2289	1.4216	3.6677	4.5686	2.2376	1.0778	2.2502	4.1046
C4	1.3541	2.1642	2.2289		1.3650	1.4572	2.3680	3.1605	3.2782	2.1821	2.1439
C5	2.2289	2.2133	1.4216	1.3650		2.5633	3.6509	3.2827	2.2506	1.0791	2.7685
C6	2.4277	3.5435	3.6677	1.4572	2.5633		1.2041	4.4506	4.6913	2.9558	1.1112
O7	2.8267	4.1287	4.5686	2.3680	3.6509	1.2041		4.8549	5.6344	4.1478	2.0265
H8	2.0530	1.0781	2.2376	3.1605	3.2827	4.4506	4.8549		2.7384	4.3181	5.3001
H9	3.2664	2.1827	1.0778	3.2782	2.2506	4.6913	5.6344	2.7384		2.7441	5.0181
H10	3.2675	3.2645	2.2502	2.1821	1.0791	2.9558	4.1478	4.3181	2.7441		2.7317
H11	3.3696	4.3051	4.1046	2.1439	2.7685	1.1112	2.0265	5.3001	5.0181	2.7317

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.343	O1	C2	H8	115.819
O1	C4	C5	110.110	O1	C4	C6	119.390
C2	O1	C4	106.923	C2	C3	C5	105.406
C2	C3	H9	126.695	C3	C2	H8	132.837
C3	C5	C4	106.218	C3	C5	H10	127.735
C4	C5	H10	126.047	C4	C6	O7	125.426
C4	C6	H11	112.472	C5	C3	H9	127.899
C5	C4	C6	130.500	O7	C6	H11	122.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.164
2	C	-0.007
3	C	-0.215
4	C	0.251
5	C	-0.267
6	C	0.087
7	O	-0.291
8	H	0.180
9	H	0.159
10	H	0.163
11	H	0.104

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

	x	y	z	Total
	-3.793	-1.054	0.000	3.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.835	-2.800	0.000
y	-2.800	-33.065	0.000
z	0.000	0.000	-40.053

Traceless
	x	y	z
x	-6.276	-2.800	0.000
y	-2.800	8.379	0.000
z	0.000	0.000	-2.103

Polar
3z²-r²	-4.206
x²-y²	-9.771
xy	-2.800
xz	0.000
yz	0.000

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

	x	y	z
x	10.527	1.820	0.000
y	1.820	10.426	0.000
z	0.000	0.000	3.983

<r²> (average value of r²) Å²

<r²>	189.039
(<r²>)^1/2	13.749

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-343.257989
Energy at 298.15K	-343.262886
HF Energy	-343.257989
Nuclear repulsion energy	271.984633

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 wB97X-D/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'	3307	3307	0.53	157.54	0.11	0.20
2	A'	3295	3295	0.27	18.38	0.67	0.80
3	A'	3281	3281	0.75	82.62	0.75	0.86
4	A'	2935	2935	97.83	128.19	0.32	0.48
5	A'	1835	1835	258.24	94.35	0.33	0.50
6	A'	1646	1646	51.68	29.66	0.35	0.52
7	A'	1528	1528	108.81	164.96	0.28	0.44
8	A'	1466	1466	6.87	14.90	0.63	0.77
9	A'	1414	1414	12.03	24.51	0.39	0.56
10	A'	1276	1276	25.73	5.38	0.17	0.29
11	A'	1275	1275	4.00	5.10	0.67	0.81
12	A'	1209	1209	12.85	4.41	0.15	0.25
13	A'	1133	1133	23.25	13.83	0.40	0.57
14	A'	1041	1041	38.03	3.56	0.27	0.43
15	A'	981	981	7.65	5.27	0.14	0.25
16	A'	907	907	7.70	5.76	0.75	0.85
17	A'	764	764	77.10	2.61	0.68	0.81
18	A'	502	502	0.70	5.16	0.32	0.48
19	A'	205	205	6.64	0.24	0.35	0.52
20	A"	1043	1043	0.09	5.81	0.75	0.86
21	A"	917	917	2.37	1.33	0.75	0.86
22	A"	869	869	5.02	0.31	0.75	0.86
23	A"	799	799	50.65	0.43	0.75	0.86
24	A"	660	660	0.93	0.94	0.75	0.86
25	A"	620	620	9.76	0.58	0.75	0.86
26	A"	256	256	11.25	1.44	0.75	0.86
27	A"	159	159	3.27	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17660.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17660.4 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 wB97X-D/6-31G(2df,p)

A	B	C
0.27648	0.06883	0.05511

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.246	-0.258
C2	1.092	-1.589
C3	-0.225	-1.931
C4	0.000	0.284
C5	-0.941	-0.703
C6	-0.099	1.737
O7	-1.148	2.333
H8	2.001	-2.169
H9	-0.628	-2.930
H10	-2.008	-0.550
H11	0.880	2.259

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3405	2.2279	1.3588	2.2321	2.4062	3.5276	2.0548	3.2646	3.2674	2.5436
C2	1.3405		1.3606	2.1681	2.2178	3.5334	4.5171	1.0780	2.1814	3.2698	3.8546
C3	2.2279	1.3606		2.2257	1.4211	3.6701	4.3628	2.2388	1.0780	2.2552	4.3335
C4	1.3588	2.1681	2.2257		1.3634	1.4570	2.3492	3.1653	3.2748	2.1741	2.1631
C5	2.2321	2.2178	1.4211	1.3634		2.5815	3.0436	3.2869	2.2491	1.0781	3.4776
C6	2.4062	3.5334	3.6701	1.4570	2.5815		1.2060	4.4349	4.6975	2.9791	1.1100
O7	3.5276	4.5171	4.3628	2.3492	3.0436	1.2060		5.4940	5.2894	3.0090	2.0292
H8	2.0548	1.0780	2.2388	3.1653	3.2869	4.4349	5.4940		2.7375	4.3237	4.5680
H9	3.2646	2.1814	1.0780	3.2748	2.2491	4.6975	5.2894	2.7375		2.7514	5.4047
H10	3.2674	3.2698	2.2552	2.1741	1.0781	2.9791	3.0090	4.3237	2.7514		4.0293
H11	2.5436	3.8546	4.3335	2.1631	3.4776	1.1100	2.0292	4.5680	5.4047	4.0293

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.134	O1	C2	H8	115.916
O1	C4	C5	110.163	O1	C4	C6	117.376
C2	O1	C4	106.872	C2	C3	C5	105.721
C2	C3	H9	126.504	C3	C2	H8	132.949
C3	C5	C4	106.110	C3	C5	H10	128.424
C4	C5	H10	125.466	C4	C6	O7	123.527
C4	C6	H11	114.165	C5	C3	H9	127.775
C5	C4	C6	132.461	O7	C6	H11	122.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.179
2	C	-0.018
3	C	-0.209
4	C	0.247
5	C	-0.263
6	C	0.083
7	O	-0.286
8	H	0.178
9	H	0.159
10	H	0.178
11	H	0.111

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

	x	y	z	Total
	1.518	-3.018	0.000	3.378
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.763	3.778	0.000
y	3.778	-38.911	0.000
z	0.000	0.000	-40.027

Traceless
	x	y	z
x	1.706	3.778	0.000
y	3.778	-0.016	0.000
z	0.000	0.000	-1.690

Polar
3z²-r²	-3.380
x²-y²	1.148
xy	3.778
xz	0.000
yz	0.000

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

	x	y	z
x	8.790	-1.015	0.000
y	-1.015	12.094	0.000
z	0.000	0.000	3.978

<r²> (average value of r²) Å²

<r²>	191.161
(<r²>)^1/2	13.826

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/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: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)