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 B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-343.503062
Energy at 298.15K	-343.507951
HF Energy	-343.503062
Nuclear repulsion energy	272.141609

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 B3LYP/cc-pVQZ

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'	3273	3171	0.00	156.89	0.12	0.22
2	A'	3254	3152	0.22	59.75	0.35	0.51
3	A'	3243	3142	1.09	77.93	0.70	0.82
4	A'	2895	2805	98.42	147.47	0.30	0.47
5	A'	1762	1707	360.06	147.28	0.34	0.50
6	A'	1600	1550	10.05	7.67	0.50	0.67
7	A'	1504	1457	43.19	94.24	0.27	0.42
8	A'	1431	1386	43.76	50.71	0.39	0.56
9	A'	1400	1357	0.79	27.76	0.13	0.22
10	A'	1288	1248	51.28	6.06	0.59	0.74
11	A'	1251	1212	1.40	11.50	0.30	0.46
12	A'	1186	1149	7.17	5.02	0.13	0.23
13	A'	1112	1077	8.01	12.79	0.25	0.40
14	A'	1042	1009	41.93	4.71	0.42	0.59
15	A'	948	918	19.00	7.74	0.09	0.16
16	A'	904	876	10.78	6.52	0.74	0.85
17	A'	768	744	67.41	1.63	0.69	0.82
18	A'	502	486	0.91	8.39	0.25	0.40
19	A'	206	200	5.72	0.93	0.66	0.80
20	A"	1012	981	0.08	1.79	0.75	0.86
21	A"	913	885	0.92	0.78	0.75	0.86
22	A"	856	829	4.37	0.40	0.75	0.86
23	A"	783	758	62.36	0.30	0.75	0.86
24	A"	660	639	0.28	1.27	0.75	0.86
25	A"	612	593	7.93	0.18	0.75	0.86
26	A"	296	287	13.17	0.47	0.75	0.86
27	A"	136	131	1.47	1.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17417.0 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 16873.5 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 B3LYP/cc-pVQZ

A	B	C
0.27433	0.07004	0.05580

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.896
C2	-0.526	-1.749
C3	-1.709	-1.075
C4	0.000	0.366
C5	-1.367	0.303
C6	0.892	1.512
O7	2.099	1.465
H8	-0.281	-2.796
H9	-2.693	-1.509
H10	-2.038	1.145
H11	0.349	2.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3473	2.2333	1.3642	2.2334	2.4370	2.8422	2.0598	3.2677	3.2697	3.3771
C2	1.3473		1.3615	2.1796	2.2173	3.5556	4.1498	1.0750	2.1797	3.2645	4.3151
C3	2.2333	1.3615		2.2357	1.4192	3.6681	4.5776	2.2364	1.0752	2.2437	4.1046
C4	1.3642	2.1796	2.2357		1.3689	1.4516	2.3694	3.1740	3.2815	2.1812	2.1390
C5	2.2334	2.2173	1.4192	1.3689		2.5623	3.6564	3.2832	2.2449	1.0761	2.7696
C6	2.4370	3.5556	3.6681	1.4516	2.5623		1.2086	4.4638	4.6877	2.9521	1.1072
O7	2.8422	4.1498	4.5776	2.3694	3.6564	1.2086		4.8798	5.6400	4.1493	2.0222
H8	2.0598	1.0750	2.2364	3.1740	3.2832	4.4638	4.8798		2.7337	4.3141	5.3094
H9	3.2677	2.1797	1.0752	3.2815	2.2449	4.6877	5.6400	2.7337		2.7336	5.0137
H10	3.2697	3.2645	2.2437	2.1812	1.0761	2.9521	4.1493	4.3141	2.7336		2.7327
H11	3.3771	4.3151	4.1046	2.1390	2.7696	1.1072	2.0222	5.3094	5.0137	2.7327

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.066	O1	C2	H8	116.047
O1	C4	C5	109.605	O1	C4	C6	119.836
C2	O1	C4	106.993	C2	C3	C5	105.738
C2	C3	H9	126.495	C3	C2	H8	132.887
C3	C5	C4	106.598	C3	C5	H10	127.552
C4	C5	H10	125.851	C4	C6	O7	125.668
C4	C6	H11	112.729	C5	C3	H9	127.767
C5	C4	C6	130.559	O7	C6	H11	121.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.231
2	C	0.064
3	C	-0.152
4	C	0.187
5	C	-0.217
6	C	0.208
7	O	-0.323
8	H	0.165
9	H	0.130
10	H	0.125
11	H	0.044

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

	x	y	z	Total
	-4.130	-1.257	0.000	4.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.525	-3.162	0.000
y	-3.162	-34.394	0.000
z	0.000	0.000	-41.230

Traceless
	x	y	z
x	-6.713	-3.162	0.000
y	-3.162	8.483	0.000
z	0.000	0.000	-1.770

Polar
3z²-r²	-3.541
x²-y²	-10.131
xy	-3.162
xz	0.000
yz	0.000

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

	x	y	z
x	11.716	2.130	0.000
y	2.130	11.779	0.000
z	0.000	0.000	5.438

<r²> (average value of r²) Å²

<r²>	190.669
(<r²>)^1/2	13.808

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-343.504025
Energy at 298.15K	-343.508887
HF Energy	-343.504025
Nuclear repulsion energy	271.315246

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 B3LYP/cc-pVQZ

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'	3273	3171	0.03	165.03	0.13	0.22
2	A'	3262	3160	0.79	34.47	0.33	0.49
3	A'	3247	3145	0.83	85.85	0.69	0.82
4	A'	2911	2820	90.22	155.55	0.31	0.47
5	A'	1758	1703	290.81	111.93	0.36	0.53
6	A'	1605	1555	63.18	22.35	0.37	0.54
7	A'	1492	1445	120.50	188.30	0.26	0.41
8	A'	1446	1401	2.30	5.29	0.72	0.83
9	A'	1402	1358	14.30	38.53	0.37	0.54
10	A'	1271	1232	26.35	5.18	0.41	0.59
11	A'	1219	1181	4.86	1.75	0.34	0.50
12	A'	1176	1140	13.42	10.51	0.11	0.20
13	A'	1115	1080	24.63	14.87	0.29	0.45
14	A'	1037	1004	37.94	3.53	0.39	0.56
15	A'	963	933	7.78	8.37	0.12	0.22
16	A'	904	876	7.66	5.52	0.74	0.85
17	A'	759	736	77.66	3.10	0.61	0.76
18	A'	497	482	0.78	6.28	0.28	0.44
19	A'	210	203	6.74	0.33	0.34	0.50
20	A"	1020	989	0.06	2.81	0.75	0.86
21	A"	921	892	1.23	0.94	0.75	0.86
22	A"	862	835	5.99	0.12	0.75	0.86
23	A"	781	757	58.11	0.53	0.75	0.86
24	A"	648	628	0.44	0.43	0.75	0.86
25	A"	614	594	10.54	0.30	0.75	0.86
26	A"	251	243	13.19	1.64	0.75	0.86
27	A"	157	152	2.98	0.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17399.8 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 16856.9 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 B3LYP/cc-pVQZ

A	B	C
0.27612	0.06832	0.05477

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.239	-0.299
C2	1.043	-1.632
C3	-0.288	-1.926
C4	0.000	0.288
C5	-0.965	-0.680
C6	-0.043	1.739
O7	-1.066	2.386
H8	1.928	-2.242
H9	-0.723	-2.909
H10	-2.026	-0.501
H11	0.952	2.223

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3477	2.2308	1.3709	2.2371	2.4079	3.5384	2.0616	3.2652	3.2710	2.5387
C2	1.3477		1.3624	2.1850	2.2226	3.5422	4.5378	1.0748	2.1790	3.2704	3.8568
C3	2.2308	1.3624		2.2320	1.4181	3.6733	4.3811	2.2381	1.0755	2.2472	4.3304
C4	1.3709	2.1850	2.2320		1.3669	1.4524	2.3532	3.1807	3.2775	2.1739	2.1572
C5	2.2371	2.2226	1.4181	1.3669		2.5895	3.0674	3.2881	2.2423	1.0753	3.4795
C6	2.4079	3.5422	3.6733	1.4524	2.5895		1.2103	4.4425	4.6981	2.9922	1.1063
O7	3.5384	4.5378	4.3811	2.3532	3.0674	1.2103		5.5117	5.3059	3.0423	2.0246
H8	2.0616	1.0748	2.2381	3.1807	3.2881	4.4425	5.5117		2.7335	4.3200	4.5708
H9	3.2652	2.1790	1.0755	3.2775	2.2423	4.6981	5.3059	2.7335		2.7378	5.3990
H10	3.2710	3.2704	2.2472	2.1739	1.0753	2.9922	3.0423	4.3200	2.7378		4.0363
H11	2.5387	3.8568	4.3304	2.1572	3.4795	1.1063	2.0246	4.5708	5.3990	4.0363

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.804	O1	C2	H8	116.188
O1	C4	C5	109.593	O1	C4	C6	117.020
C2	O1	C4	106.969	C2	C3	C5	106.118
C2	C3	H9	126.308	C3	C2	H8	133.008
C3	C5	C4	106.516	C3	C5	H10	128.123
C4	C5	H10	125.360	C4	C6	O7	123.956
C4	C6	H11	114.262	C5	C3	H9	127.574
C5	C4	C6	133.387	O7	C6	H11	121.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.264
2	C	0.062
3	C	-0.144
4	C	0.170
5	C	-0.215
6	C	0.218
7	O	-0.342
8	H	0.164
9	H	0.129
10	H	0.161
11	H	0.061

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

	x	y	z	Total
	1.466	-3.407	0.000	3.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.972	4.174	0.000
y	4.174	-40.859	0.000
z	0.000	0.000	-41.195

Traceless
	x	y	z
x	2.055	4.174	0.000
y	4.174	-0.775	0.000
z	0.000	0.000	-1.280

Polar
3z²-r²	-2.560
x²-y²	1.887
xy	4.174
xz	0.000
yz	0.000

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

	x	y	z
x	9.723	-1.135	0.000
y	-1.135	13.734	0.000
z	0.000	0.000	5.407

<r²> (average value of r²) Å²

<r²>	193.035
(<r²>)^1/2	13.894

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/cc-pVQZ

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: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)