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/SDD

	hartrees
Energy at 0K	-343.172332
Energy at 298.15K	-343.177203
HF Energy	-343.172332
Nuclear repulsion energy	268.460573

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/SDD

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'	3369	3369	0.17	123.44	0.14	0.24
2	A'	3337	3337	0.57	57.31	0.35	0.52
3	A'	3320	3320	1.92	59.95	0.64	0.78
4	A'	3025	3025	94.13	107.34	0.30	0.46
5	A'	1733	1733	326.41	206.94	0.30	0.46
6	A'	1623	1623	3.35	5.68	0.48	0.65
7	A'	1522	1522	48.90	147.88	0.35	0.52
8	A'	1447	1447	32.50	52.87	0.26	0.41
9	A'	1413	1413	0.20	13.35	0.30	0.46
10	A'	1316	1316	38.69	5.35	0.60	0.75
11	A'	1268	1268	7.82	10.52	0.51	0.67
12	A'	1195	1195	12.58	8.40	0.11	0.20
13	A'	1103	1103	7.37	13.09	0.48	0.64
14	A'	1066	1066	44.63	5.15	0.50	0.66
15	A'	941	941	18.44	6.98	0.15	0.26
16	A'	912	912	10.23	11.44	0.66	0.80
17	A'	763	763	68.59	2.30	0.72	0.84
18	A'	504	504	1.51	8.61	0.34	0.51
19	A'	204	204	5.56	1.71	0.65	0.78
20	A"	1015	1015	2.86	2.21	0.75	0.86
21	A"	956	956	0.48	0.19	0.75	0.86
22	A"	896	896	9.42	2.40	0.75	0.86
23	A"	813	813	103.25	1.03	0.75	0.86
24	A"	657	657	0.11	3.25	0.75	0.86
25	A"	619	619	10.76	0.74	0.75	0.86
26	A"	284	284	21.45	0.85	0.75	0.86
27	A"	134	134	2.32	1.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17716.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17716.5 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/SDD

A	B	C
0.26744	0.06810	0.05428

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.911
C2	-0.535	-1.784
C3	-1.724	-1.092
C4	0.000	0.374
C5	-1.379	0.302
C6	0.887	1.535
O7	2.126	1.500
H8	-0.290	-2.832
H9	-2.713	-1.519
H10	-2.057	1.140
H11	0.338	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3761	2.2598	1.3893	2.2596	2.4720	2.8922	2.0880	3.2980	3.3000	3.4099
C2	1.3761		1.3758	2.2239	2.2499	3.6111	4.2271	1.0762	2.1941	3.2967	4.3664
C3	2.2598	1.3758		2.2637	1.4361	3.7041	4.6417	2.2551	1.0771	2.2571	4.1371
C4	1.3893	2.2239	2.2637		1.3806	1.4607	2.4057	3.2193	3.3087	2.1951	2.1464
C5	2.2596	2.2499	1.4361	1.3806		2.5793	3.7040	3.3175	2.2575	1.0787	2.7847
C6	2.4720	3.6111	3.7041	1.4607	2.5793		1.2401	4.5228	4.7210	2.9701	1.1043
O7	2.8922	4.2271	4.6417	2.4057	3.7040	1.2401		4.9598	5.7039	4.1987	2.0454
H8	2.0880	1.0762	2.2551	3.2193	3.3175	4.5228	4.9598		2.7566	4.3477	5.3627
H9	3.2980	2.1941	1.0771	3.3087	2.2575	4.7210	5.7039	2.7566		2.7391	5.0416
H10	3.3000	3.2967	2.2571	2.1951	1.0787	2.9701	4.1987	4.3477	2.7391		2.7516
H11	3.4099	4.3664	4.1371	2.1464	2.7847	1.1043	2.0454	5.3627	5.0416	2.7516

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.402	O1	C2	H8	116.200
O1	C4	C5	109.325	O1	C4	C6	120.293
C2	O1	C4	107.061	C2	C3	C5	106.265
C2	C3	H9	126.457	C3	C2	H8	133.397
C3	C5	C4	106.946	C3	C5	H10	127.092
C4	C5	H10	125.962	C4	C6	O7	125.734
C4	C6	H11	112.876	C5	C3	H9	127.278
C5	C4	C6	130.382	O7	C6	H11	121.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.247
2	C	-0.102
3	C	-0.247
4	C	0.307
5	C	-0.346
6	C	-0.092
7	O	-0.230
8	H	0.265
9	H	0.257
10	H	0.260
11	H	0.175

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

	x	y	z	Total
	-4.888	-0.949	0.000	4.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.312	-3.282	0.000
y	-3.282	-32.813	0.000
z	0.000	0.000	-41.608

Traceless
	x	y	z
x	-8.102	-3.282	0.000
y	-3.282	10.647	0.000
z	0.000	0.000	-2.545

Polar
3z²-r²	-5.091
x²-y²	-12.500
xy	-3.282
xz	0.000
yz	0.000

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

	x	y	z
x	10.649	1.896	0.000
y	1.896	9.877	0.000
z	0.000	0.000	3.508

<r²> (average value of r²) Å²

<r²>	195.060
(<r²>)^1/2	13.966

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-343.175740
Energy at 298.15K	-343.180608
HF Energy	-343.175740
Nuclear repulsion energy	267.768847

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/SDD

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'	3368	3368	0.21	128.55	0.14	0.24
2	A'	3342	3342	0.90	37.70	0.23	0.38
3	A'	3328	3328	1.38	65.58	0.73	0.85
4	A'	3059	3059	72.34	115.05	0.30	0.46
5	A'	1715	1715	269.11	139.39	0.30	0.47
6	A'	1643	1643	58.68	57.67	0.35	0.52
7	A'	1522	1522	98.90	242.54	0.32	0.48
8	A'	1453	1453	7.09	5.27	0.29	0.45
9	A'	1412	1412	10.62	24.26	0.45	0.62
10	A'	1285	1285	32.42	4.19	0.62	0.77
11	A'	1251	1251	6.64	1.61	0.37	0.54
12	A'	1187	1187	13.84	13.50	0.12	0.22
13	A'	1102	1102	23.91	15.21	0.56	0.72
14	A'	1055	1055	38.23	3.04	0.41	0.58
15	A'	960	960	7.72	8.01	0.18	0.31
16	A'	912	912	5.00	10.07	0.74	0.85
17	A'	762	762	76.21	3.32	0.71	0.83
18	A'	496	496	1.70	7.44	0.39	0.56
19	A'	204	204	8.22	0.67	0.48	0.65
20	A"	1032	1032	2.63	4.15	0.75	0.86
21	A"	963	963	1.11	0.62	0.75	0.86
22	A"	907	907	10.26	1.80	0.75	0.86
23	A"	810	810	97.29	1.38	0.75	0.86
24	A"	650	650	1.00	1.31	0.75	0.86
25	A"	617	617	14.21	1.21	0.75	0.86
26	A"	261	261	24.71	1.95	0.75	0.86
27	A"	154	154	5.00	0.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17724.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17724.4 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/SDD

A	B	C
0.26971	0.06657	0.05339

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.262	-0.301
C2	1.061	-1.663
C3	-0.286	-1.945
C4	0.000	0.297
C5	-0.970	-0.682
C6	-0.042	1.756
O7	-1.099	2.411
H8	1.945	-2.276
H9	-0.732	-2.926
H10	-2.033	-0.505
H11	0.945	2.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3772	2.2582	1.3961	2.2637	2.4351	3.5953	2.0902	3.2964	3.3006	2.5669
C2	1.3772		1.3757	2.2290	2.2551	3.5926	4.6113	1.0762	2.1925	3.3033	3.9114
C3	2.2582	1.3757		2.2610	1.4367	3.7094	4.4318	2.2555	1.0773	2.2645	4.3689
C4	1.3961	2.2290	2.2610		1.3783	1.4592	2.3824	3.2258	3.3056	2.1853	2.1660
C5	2.2637	2.2551	1.4367	1.3783		2.6085	3.0958	3.3224	2.2569	1.0777	3.4988
C6	2.4351	3.5926	3.7094	1.4592	2.6085		1.2435	4.4951	4.7327	3.0121	1.1021
O7	3.5953	4.6113	4.4318	2.3824	3.0958	1.2435		5.5890	5.3500	3.0615	2.0505
H8	2.0902	1.0762	2.2555	3.2258	3.3224	4.4951	5.5890		2.7547	4.3546	4.6318
H9	3.2964	2.1925	1.0773	3.3056	2.2569	4.7327	5.3500	2.7547		2.7492	5.4376
H10	3.3006	3.3033	2.2645	2.1853	1.0777	3.0121	3.0615	4.3546	2.7492		4.0539
H11	2.5669	3.9114	4.3689	2.1660	3.4988	1.1021	2.0505	4.6318	5.4376	4.0539

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.230	O1	C2	H8	116.318
O1	C4	C5	109.353	O1	C4	C6	117.025
C2	O1	C4	106.977	C2	C3	C5	106.588
C2	C3	H9	126.279	C3	C2	H8	133.452
C3	C5	C4	106.852	C3	C5	H10	127.905
C4	C5	H10	125.244	C4	C6	O7	123.450
C4	C6	H11	114.773	C5	C3	H9	127.133
C5	C4	C6	133.622	O7	C6	H11	121.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.279
2	C	-0.107
3	C	-0.246
4	C	0.280
5	C	-0.298
6	C	-0.103
7	O	-0.236
8	H	0.263
9	H	0.257
10	H	0.278
11	H	0.191

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

	x	y	z	Total
	1.420	-3.667	0.000	3.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.266	4.972	0.000
y	4.972	-40.091	0.000
z	0.000	0.000	-41.560

Traceless
	x	y	z
x	1.560	4.972	0.000
y	4.972	0.322	0.000
z	0.000	0.000	-1.882

Polar
3z²-r²	-3.764
x²-y²	0.825
xy	4.972
xz	0.000
yz	0.000

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

	x	y	z
x	8.567	-1.205	0.000
y	-1.205	11.850	0.000
z	0.000	0.000	3.513

<r²> (average value of r²) Å²

<r²>	197.209
(<r²>)^1/2	14.043

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/SDD

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/SDD

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)