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/6-311G*

	hartrees
Energy at 0K	-343.309177
Energy at 298.15K	-343.314070
HF Energy	-343.309177
Nuclear repulsion energy	272.633188

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/6-311G*

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'	3299	3299	1.03	134.02	0.15	0.26
2	A'	3277	3277	0.67	56.24	0.37	0.54
3	A'	3264	3264	2.09	75.06	0.68	0.81
4	A'	2926	2926	120.89	140.84	0.31	0.48
5	A'	1835	1835	346.00	130.18	0.34	0.51
6	A'	1641	1641	8.62	15.27	0.42	0.59
7	A'	1539	1539	49.25	107.33	0.30	0.46
8	A'	1458	1458	41.61	48.84	0.39	0.57
9	A'	1417	1417	0.81	13.76	0.11	0.20
10	A'	1323	1323	51.39	7.27	0.40	0.57
11	A'	1266	1266	4.90	11.63	0.44	0.61
12	A'	1217	1217	10.90	4.51	0.15	0.27
13	A'	1128	1128	11.69	11.41	0.41	0.58
14	A'	1050	1050	43.57	6.12	0.36	0.53
15	A'	968	968	18.46	4.57	0.11	0.20
16	A'	913	913	10.22	7.90	0.72	0.84
17	A'	776	776	72.79	1.57	0.75	0.86
18	A'	505	505	1.01	6.57	0.31	0.48
19	A'	202	202	5.78	0.97	0.67	0.80
20	A"	1023	1023	0.01	4.64	0.75	0.86
21	A"	908	908	1.43	1.15	0.75	0.86
22	A"	858	858	5.96	0.18	0.75	0.86
23	A"	787	787	72.21	0.08	0.75	0.86
24	A"	667	667	1.13	2.41	0.75	0.86
25	A"	617	617	9.42	0.22	0.75	0.86
26	A"	293	293	14.26	0.62	0.75	0.86
27	A"	135	135	1.45	1.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17644.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17644.7 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 wB97X-D/6-311G*

A	B	C
0.27501	0.07034	0.05602

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.896
C2	-0.542	-1.735
C3	-1.720	-1.056
C4	0.000	0.362
C5	-1.364	0.320
C6	0.912	1.500
O7	2.113	1.431
H8	-0.298	-2.786
H9	-2.711	-1.483
H10	-2.027	1.173
H11	0.385	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3411	2.2301	1.3556	2.2296	2.4310	2.8290	2.0528	3.2681	3.2696	3.3760
C2	1.3411		1.3600	2.1663	2.2139	3.5473	4.1320	1.0783	2.1833	3.2654	4.3137
C3	2.2301	1.3600		2.2294	1.4215	3.6692	4.5693	2.2391	1.0788	2.2498	4.1132
C4	1.3556	2.1663	2.2294		1.3650	1.4585	2.3680	3.1619	3.2793	2.1835	2.1503
C5	2.2296	2.2139	1.4215	1.3650		2.5641	3.6505	3.2837	2.2507	1.0800	2.7775
C6	2.4310	3.5473	3.6692	1.4585	2.5641		1.2032	4.4536	4.6932	2.9577	1.1104
O7	2.8290	4.1320	4.5693	2.3680	3.6505	1.2032		4.8573	5.6358	4.1487	2.0205
H8	2.0528	1.0783	2.2391	3.1619	3.2837	4.4536	4.8573		2.7415	4.3195	5.3074
H9	3.2681	2.1833	1.0788	3.2793	2.2507	4.6932	5.6358	2.7415		2.7425	5.0272
H10	3.2696	3.2654	2.2498	2.1835	1.0800	2.9577	4.1487	4.3195	2.7425		2.7428
H11	3.3760	4.3137	4.1132	2.1503	2.7775	1.1104	2.0205	5.3074	5.0272	2.7428

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.307	O1	C2	H8	115.664
O1	C4	C5	110.077	O1	C4	C6	119.460
C2	O1	C4	106.892	C2	C3	C5	105.468
C2	C3	H9	126.698	C3	C2	H8	133.029
C3	C5	C4	106.256	C3	C5	H10	127.623
C4	C5	H10	126.121	C4	C6	O7	125.389
C4	C6	H11	112.961	C5	C3	H9	127.834
C5	C4	C6	130.463	O7	C6	H11	121.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.214
2	C	-0.028
3	C	-0.282
4	C	0.134
5	C	-0.260
6	C	0.071
7	O	-0.291
8	H	0.236
9	H	0.228
10	H	0.235
11	H	0.170

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

	x	y	z	Total
	-3.921	-1.030	0.000	4.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.585	-2.866	0.000
y	-2.866	-33.238	0.000
z	0.000	0.000	-41.151

Traceless
	x	y	z
x	-6.390	-2.866	0.000
y	-2.866	9.130	0.000
z	0.000	0.000	-2.739

Polar
3z²-r²	-5.479
x²-y²	-10.347
xy	-2.866
xz	0.000
yz	0.000

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

	x	y	z
x	10.603	1.737	0.000
y	1.737	10.280	0.000
z	0.000	0.000	3.973

<r²> (average value of r²) Å²

<r²>	189.633
(<r²>)^1/2	13.771

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-343.311087
Energy at 298.15K	-343.315974
HF Energy	-343.311087
Nuclear repulsion energy	271.830933

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/6-311G*

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'	3299	3299	1.21	143.59	0.15	0.26
2	A'	3285	3285	0.02	30.08	0.32	0.49
3	A'	3270	3270	1.50	83.02	0.72	0.84
4	A'	2951	2951	111.70	151.96	0.32	0.48
5	A'	1826	1826	284.91	93.69	0.36	0.53
6	A'	1648	1648	57.63	35.44	0.36	0.53
7	A'	1531	1531	113.38	185.89	0.29	0.45
8	A'	1469	1469	5.91	13.51	0.67	0.80
9	A'	1418	1418	13.25	22.99	0.38	0.55
10	A'	1281	1281	30.11	5.17	0.45	0.62
11	A'	1265	1265	4.42	3.89	0.28	0.44
12	A'	1202	1202	17.81	6.29	0.17	0.29
13	A'	1134	1134	26.00	14.42	0.41	0.58
14	A'	1045	1045	39.88	4.96	0.33	0.50
15	A'	981	981	7.33	4.55	0.15	0.27
16	A'	912	912	7.58	6.87	0.75	0.86
17	A'	766	766	81.30	2.69	0.71	0.83
18	A'	503	503	0.95	5.28	0.38	0.55
19	A'	209	209	7.09	0.36	0.41	0.58
20	A"	1031	1031	0.03	6.04	0.75	0.86
21	A"	917	917	2.21	1.46	0.75	0.86
22	A"	866	866	7.10	0.03	0.75	0.86
23	A"	786	786	67.19	0.21	0.75	0.86
24	A"	657	657	0.70	1.09	0.75	0.86
25	A"	619	619	13.06	0.45	0.75	0.86
26	A"	255	255	15.13	1.74	0.75	0.86
27	A"	159	159	2.90	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17640.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17640.4 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/6-311G*

A	B	C
0.27641	0.06872	0.05504

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.256
C2	1.097	-1.590
C3	-0.220	-1.931
C4	0.000	0.284
C5	-0.938	-0.705
C6	-0.105	1.739
O7	-1.155	2.331
H8	2.008	-2.166
H9	-0.624	-2.932
H10	-2.006	-0.552
H11	0.867	2.271

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3422	2.2281	1.3614	2.2328	2.4115	3.5320	2.0549	3.2659	3.2688	2.5566
C2	1.3422		1.3603	2.1715	2.2188	3.5390	4.5212	1.0782	2.1817	3.2716	3.8682
C3	2.2281	1.3603		2.2265	1.4211	3.6719	4.3632	2.2405	1.0789	2.2564	4.3411
C4	1.3614	2.1715	2.2265		1.3630	1.4583	2.3499	3.1681	3.2761	2.1734	2.1681
C5	2.2328	2.2188	1.4211	1.3630		2.5816	3.0431	3.2885	2.2493	1.0789	3.4808
C6	2.4115	3.5390	3.6719	1.4583	2.5816		1.2056	4.4400	4.6994	2.9770	1.1085
O7	3.5320	4.5212	4.3632	2.3499	3.0431	1.2056		5.4979	5.2893	3.0056	2.0234
H8	2.0549	1.0782	2.2405	3.1681	3.2885	4.4400	5.4979		2.7405	4.3263	4.5819
H9	3.2659	2.1817	1.0789	3.2761	2.2493	4.6994	5.2893	2.7405		2.7523	5.4127
H10	3.2688	3.2716	2.2564	2.1734	1.0789	2.9770	3.0056	4.3263	2.7523		4.0284
H11	2.5566	3.8682	4.3411	2.1681	3.4808	1.1085	2.0234	4.5819	5.4127	4.0284

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.065	O1	C2	H8	115.774
O1	C4	C5	110.077	O1	C4	C6	117.530
C2	O1	C4	106.868	C2	C3	C5	105.805
C2	C3	H9	126.478	C3	C2	H8	133.161
C3	C5	C4	106.185	C3	C5	H10	128.468
C4	C5	H10	125.347	C4	C6	O7	123.524
C4	C6	H11	114.590	C5	C3	H9	127.717
C5	C4	C6	132.393	O7	C6	H11	121.886

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.238
2	C	-0.031
3	C	-0.280
4	C	0.124
5	C	-0.224
6	C	0.058
7	O	-0.298
8	H	0.235
9	H	0.228
10	H	0.242
11	H	0.182

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

	x	y	z	Total
	1.550	-3.079	0.000	3.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.366	3.955	0.000
y	3.955	-39.305	0.000
z	0.000	0.000	-41.118

Traceless
	x	y	z
x	1.845	3.955	0.000
y	3.955	0.438	0.000
z	0.000	0.000	-2.283

Polar
3z²-r²	-4.566
x²-y²	0.938
xy	3.955
xz	0.000
yz	0.000

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

	x	y	z
x	8.877	-1.022	0.000
y	-1.022	11.956	0.000
z	0.000	0.000	3.950

<r²> (average value of r²) Å²

<r²>	191.827
(<r²>)^1/2	13.850

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/6-311G*

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/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)