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

	hartrees
Energy at 0K	-343.117745
Energy at 298.15K	-343.122682
HF Energy	-343.117745
Nuclear repulsion energy	269.759712

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

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'	3362	3362	0.04	119.84	0.15	0.26
2	A'	3328	3328	0.78	70.94	0.31	0.47
3	A'	3311	3311	1.32	65.34	0.66	0.80
4	A'	3013	3013	95.45	127.69	0.30	0.46
5	A'	1759	1759	272.39	159.35	0.33	0.49
6	A'	1640	1640	2.79	6.42	0.43	0.60
7	A'	1533	1533	56.05	129.56	0.35	0.52
8	A'	1456	1456	28.63	37.59	0.33	0.49
9	A'	1424	1424	1.69	11.23	0.21	0.35
10	A'	1322	1322	40.58	4.83	0.57	0.73
11	A'	1281	1281	3.76	8.70	0.57	0.73
12	A'	1198	1198	8.08	7.15	0.15	0.26
13	A'	1113	1113	4.40	10.78	0.57	0.72
14	A'	1076	1076	36.12	4.26	0.42	0.59
15	A'	950	950	21.55	7.63	0.14	0.24
16	A'	921	921	10.77	8.09	0.70	0.82
17	A'	770	770	67.55	1.98	0.67	0.81
18	A'	512	512	1.54	8.29	0.35	0.52
19	A'	207	207	5.12	1.46	0.65	0.79
20	A"	1042	1042	1.11	8.41	0.75	0.86
21	A"	963	963	0.24	1.32	0.75	0.86
22	A"	894	894	7.84	0.05	0.75	0.86
23	A"	810	810	79.71	0.51	0.75	0.86
24	A"	663	663	0.69	2.84	0.75	0.86
25	A"	623	623	9.98	0.51	0.75	0.86
26	A"	291	291	16.37	1.02	0.75	0.86
27	A"	141	141	1.74	1.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17801.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17801.9 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

A	B	C
0.26938	0.06898	0.05492

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.906
C2	-0.550	-1.770
C3	-1.724	-1.070
C4	0.000	0.380
C5	-1.371	0.315
C6	0.897	1.517
O7	2.131	1.459
H8	-0.309	-2.817
H9	-2.718	-1.485
H10	-2.045	1.157
H11	0.376	2.489

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3731	2.2474	1.3868	2.2488	2.4536	2.8630	2.0818	3.2865	3.2900	3.3983
C2	1.3731		1.3668	2.2197	2.2410	3.5922	4.1967	1.0748	2.1861	3.2868	4.3587
C3	2.2474	1.3668		2.2530	1.4296	3.6834	4.6102	2.2488	1.0771	2.2500	4.1325
C4	1.3868	2.2197	2.2530		1.3723	1.4486	2.3880	3.2126	3.2967	2.1877	2.1420
C5	2.2488	2.2410	1.4296	1.3723		2.5670	3.6833	3.3079	2.2490	1.0786	2.7887
C6	2.4536	3.5922	3.6834	1.4486	2.5670		1.2347	4.4996	4.6998	2.9645	1.1024
O7	2.8630	4.1967	4.6102	2.3880	3.6833	1.2347		4.9230	5.6724	4.1867	2.0345
H8	2.0818	1.0748	2.2488	3.2126	3.3079	4.4996	4.9230		2.7527	4.3372	5.3504
H9	3.2865	2.1861	1.0771	3.2967	2.2490	4.6998	5.6724	2.7527		2.7269	5.0369
H10	3.2900	3.2868	2.2500	2.1877	1.0786	2.9645	4.1867	4.3372	2.7269		2.7636
H11	3.3983	4.3587	4.1325	2.1420	2.7887	1.1024	2.0345	5.3504	5.0369	2.7636

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.214	O1	C2	H8	115.986
O1	C4	C5	109.185	O1	C4	C6	119.823
C2	O1	C4	107.075	C2	C3	C5	106.500
C2	C3	H9	126.488	C3	C2	H8	133.800
C3	C5	C4	107.027	C3	C5	H10	126.985
C4	C5	H10	125.988	C4	C6	O7	125.548
C4	C6	H11	113.514	C5	C3	H9	127.013
C5	C4	C6	130.992	O7	C6	H11	120.938

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.491
2	C	0.109
3	C	-0.237
4	C	0.197
5	C	-0.152
6	C	0.182
7	O	-0.393
8	H	0.223
9	H	0.203
10	H	0.210
11	H	0.148

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

	x	y	z	Total
	-4.664	-0.981	0.000	4.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.710	-2.798	0.000
y	-2.798	-32.916	0.000
z	0.000	0.000	-40.889

Traceless
	x	y	z
x	-7.807	-2.798	0.000
y	-2.798	9.883	0.000
z	0.000	0.000	-2.076

Polar
3z²-r²	-4.152
x²-y²	-11.794
xy	-2.798
xz	0.000
yz	0.000

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

	x	y	z
x	10.431	1.779	0.000
y	1.779	9.815	0.000
z	0.000	0.000	2.952

<r²> (average value of r²) Å²

<r²>	192.919
(<r²>)^1/2	13.890

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-343.121169
Energy at 298.15K	-343.126100
HF Energy	-343.121169
Nuclear repulsion energy	269.065308

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

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'	3361	3361	0.00	126.03	0.15	0.26
2	A'	3334	3334	1.30	45.30	0.21	0.35
3	A'	3320	3320	1.14	76.00	0.71	0.83
4	A'	3052	3052	78.61	130.76	0.30	0.46
5	A'	1742	1742	218.93	105.04	0.35	0.52
6	A'	1658	1658	55.19	47.41	0.35	0.52
7	A'	1534	1534	101.32	198.77	0.32	0.49
8	A'	1460	1460	4.15	4.38	0.43	0.61
9	A'	1420	1420	16.12	18.68	0.48	0.65
10	A'	1299	1299	31.41	4.13	0.71	0.83
11	A'	1257	1257	5.98	0.96	0.53	0.69
12	A'	1193	1193	8.38	10.83	0.14	0.24
13	A'	1113	1113	18.44	12.70	0.64	0.78
14	A'	1066	1066	30.22	2.08	0.32	0.48
15	A'	971	971	8.85	7.34	0.15	0.26
16	A'	921	921	6.32	7.28	0.75	0.86
17	A'	771	771	77.91	2.72	0.71	0.83
18	A'	501	501	1.97	7.39	0.38	0.55
19	A'	208	208	8.06	0.51	0.52	0.68
20	A"	1042	1042	0.80	8.89	0.75	0.86
21	A"	969	969	0.52	1.85	0.75	0.86
22	A"	905	905	8.76	0.26	0.75	0.86
23	A"	809	809	75.19	0.64	0.75	0.86
24	A"	654	654	0.18	0.87	0.75	0.86
25	A"	623	623	14.87	1.05	0.75	0.86
26	A"	268	268	19.76	2.27	0.75	0.86
27	A"	160	160	4.43	0.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17804.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17804.2 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

A	B	C
0.27212	0.06735	0.05399

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.259	-0.294
C2	1.062	-1.654
C3	-0.276	-1.934
C4	0.000	0.299
C5	-0.960	-0.678
C6	-0.049	1.746
O7	-1.108	2.387
H8	1.950	-2.260
H9	-0.722	-2.914
H10	-2.024	-0.508
H11	0.929	2.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3742	2.2461	1.3918	2.2525	2.4235	3.5767	2.0841	3.2850	3.2905	2.5630
C2	1.3742		1.3668	2.2232	2.2456	3.5769	4.5870	1.0749	2.1846	3.2923	3.9039
C3	2.2461	1.3668		2.2499	1.4302	3.6867	4.4005	2.2491	1.0772	2.2562	4.3516
C4	1.3918	2.2232	2.2499		1.3702	1.4476	2.3639	3.2174	3.2934	2.1794	2.1587
C5	2.2525	2.2456	1.4302	1.3702		2.5896	3.0689	3.3122	2.2485	1.0775	3.4828
C6	2.4235	3.5769	3.6867	1.4476	2.5896		1.2379	4.4773	4.7083	2.9969	1.0995
O7	3.5767	4.5870	4.4005	2.3639	3.0689	1.2379		5.5632	5.3152	3.0368	2.0418
H8	2.0841	1.0749	2.2491	3.2174	3.3122	4.4773	5.5632		2.7508	4.3431	4.6222
H9	3.2850	2.1846	1.0772	3.2934	2.2485	4.7083	5.3152	2.7508		2.7356	5.4195
H10	3.2905	3.2923	2.2562	2.1794	1.0775	2.9969	3.0368	4.3431	2.7356		4.0394
H11	2.5630	3.9039	4.3516	2.1587	3.4828	1.0995	2.0418	4.6222	5.4195	4.0394

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.059	O1	C2	H8	116.104
O1	C4	C5	109.277	O1	C4	C6	117.177
C2	O1	C4	106.981	C2	C3	C5	106.782
C2	C3	H9	126.319	C3	C2	H8	133.837
C3	C5	C4	106.901	C3	C5	H10	127.679
C4	C5	H10	125.420	C4	C6	O7	123.157
C4	C6	H11	115.201	C5	C3	H9	126.898
C5	C4	C6	133.546	O7	C6	H11	121.642

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.517
2	C	0.109
3	C	-0.239
4	C	0.181
5	C	-0.126
6	C	0.184
7	O	-0.406
8	H	0.222
9	H	0.203
10	H	0.225
11	H	0.166

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

	x	y	z	Total
	1.296	-3.588	0.000	3.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.142	4.449	0.000
y	4.449	-39.685	0.000
z	0.000	0.000	-40.848

Traceless
	x	y	z
x	1.125	4.449	0.000
y	4.449	0.310	0.000
z	0.000	0.000	-1.434

Polar
3z²-r²	-2.869
x²-y²	0.543
xy	4.449
xz	0.000
yz	0.000

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

	x	y	z
x	8.474	-1.115	0.000
y	-1.115	11.638	0.000
z	0.000	0.000	2.940

<r²> (average value of r²) Å²

<r²>	195.108
(<r²>)^1/2	13.968

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/6-31G

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)