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 B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-343.336880
Energy at 298.15K	-343.341778
Nuclear repulsion energy	272.521460

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3154	0.05
2	A'	3262	3137	0.11
3	A'	3252	3127	1.03
4	A'	2900	2789	102.91
5	A'	1784	1716	343.05
6	A'	1611	1550	9.24
7	A'	1515	1457	45.75
8	A'	1440	1384	41.90
9	A'	1396	1342	0.12
10	A'	1307	1257	47.34
11	A'	1250	1202	1.40
12	A'	1201	1155	6.81
13	A'	1117	1074	10.45
14	A'	1042	1002	43.30
15	A'	953	917	18.01
16	A'	901	866	11.19
17	A'	770	741	65.61
18	A'	502	483	0.92
19	A'	201	194	5.69
20	A"	1011	972	0.12
21	A"	912	877	1.13
22	A"	855	822	4.35
23	A"	784	754	64.82
24	A"	663	637	0.42
25	A"	613	589	7.84
26	A"	297	285	12.64
27	A"	136	131	1.41

Unscaled Zero Point Vibrational Energy (zpe) 17476.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16805.8 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 B3PW91/cc-pVTZ

A	B	C
0.27488	0.07028	0.05597

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.894
C2	-0.525	-1.743
C3	-1.708	-1.071
C4	0.000	0.364
C5	-1.367	0.303
C6	0.891	1.508
O7	2.098	1.460
H8	-0.278	-2.792
H9	-2.693	-1.508
H10	-2.037	1.147
H11	0.346	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3429	2.2313	1.3599	2.2311	2.4314	2.8367	2.0571	3.2671	3.2689	3.3725
C2	1.3429		1.3612	2.1716	2.2128	3.5462	4.1402	1.0772	2.1813	3.2624	4.3061
C3	2.2313	1.3612		2.2313	1.4161	3.6622	4.5716	2.2374	1.0771	2.2430	4.0974
C4	1.3599	2.1716	2.2313		1.3682	1.4502	2.3674	3.1681	3.2797	2.1824	2.1381
C5	2.2311	2.2128	1.4161	1.3682		2.5596	3.6533	3.2807	2.2445	1.0781	2.7651
C6	2.4314	3.5462	3.6622	1.4502	2.5596		1.2080	4.4561	4.6843	2.9504	1.1095
O7	2.8367	4.1402	4.5716	2.3674	3.6533	1.2080		4.8710	5.6361	4.1471	2.0249
H8	2.0571	1.0772	2.2374	3.1681	3.2807	4.4561	4.8710		2.7352	4.3142	5.3027
H9	3.2671	2.1813	1.0771	3.2797	2.2445	4.6843	5.6361	2.7352		2.7351	5.0088
H10	3.2689	3.2624	2.2430	2.1824	1.0781	2.9504	4.1471	4.3142	2.7351		2.7270
H11	3.3725	4.3061	4.0974	2.1381	2.7651	1.1095	2.0249	5.3027	5.0088	2.7270

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.208	O1	C2	H8	115.986
O1	C4	C5	109.737	O1	C4	C6	119.782
C2	O1	C4	106.918	C2	C3	C5	105.622
C2	C3	H9	126.519	C3	C2	H8	132.807
C3	C5	C4	106.515	C3	C5	H10	127.610
C4	C5	H10	125.874	C4	C6	O7	125.647
C4	C6	H11	112.614	C5	C3	H9	127.859
C5	C4	C6	130.482	O7	C6	H11	121.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.106
2	C	0.016
3	C	-0.161
4	C	0.136
5	C	-0.168
6	C	0.110
7	O	-0.262
8	H	0.135
9	H	0.125
10	H	0.126
11	H	0.048

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

	x	y	z	Total
	-3.976	-1.258	0.000	4.171
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.630	-3.092	0.000
y	-3.092	-33.787	0.000
z	0.000	0.000	-40.861

Traceless
	x	y	z
x	-6.306	-3.092	0.000
y	-3.092	8.459	0.000
z	0.000	0.000	-2.153

Polar
3z²-r²	-4.306
x²-y²	-9.843
xy	-3.092
xz	0.000
yz	0.000

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

	x	y	z
x	11.274	2.068	0.000
y	2.068	11.353	0.000
z	0.000	0.000	4.831

<r²> (average value of r²) Å²

<r²>	189.782
(<r²>)^1/2	13.776

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-343.337923
Energy at 298.15K	-343.342800
Nuclear repulsion energy	271.718218

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3155	0.26
2	A'	3271	3145	0.65
3	A'	3255	3130	0.69
4	A'	2918	2806	95.68
5	A'	1779	1711	281.73
6	A'	1618	1556	60.51
7	A'	1505	1447	116.41
8	A'	1450	1394	2.09
9	A'	1402	1349	12.99
10	A'	1272	1223	25.98
11	A'	1238	1190	2.23
12	A'	1189	1144	13.47
13	A'	1123	1080	24.66
14	A'	1037	997	40.72
15	A'	968	931	7.02
16	A'	901	866	7.33
17	A'	759	730	74.53
18	A'	499	480	0.73
19	A'	205	197	6.73
20	A"	1019	980	0.05
21	A"	919	884	1.39
22	A"	861	828	6.12
23	A"	782	752	60.02
24	A"	651	626	0.48
25	A"	614	591	10.69
26	A"	252	242	12.83
27	A"	159	153	2.60

Unscaled Zero Point Vibrational Energy (zpe) 17463.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16793.3 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 B3PW91/cc-pVTZ

A	B	C
0.27640	0.06861	0.05497

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.240	-0.288
C2	1.054	-1.618
C3	-0.273	-1.925
C4	0.000	0.286
C5	-0.959	-0.687
C6	-0.055	1.736
O7	-1.085	2.372
H8	1.946	-2.222
H9	-0.700	-2.914
H10	-2.022	-0.513
H11	0.937	2.229

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3430	2.2286	1.3663	2.2344	2.4031	3.5325	2.0587	3.2643	3.2692	2.5351
C2	1.3430		1.3620	2.1767	2.2178	3.5330	4.5271	1.0771	2.1804	3.2684	3.8488
C3	2.2286	1.3620		2.2278	1.4150	3.6672	4.3726	2.2390	1.0773	2.2475	4.3263
C4	1.3663	2.1767	2.2278		1.3663	1.4508	2.3508	3.1746	3.2759	2.1740	2.1568
C5	2.2344	2.2178	1.4150	1.3663		2.5859	3.0614	3.2854	2.2421	1.0772	3.4780
C6	2.4031	3.5330	3.6672	1.4508	2.5859		1.2098	4.4352	4.6945	2.9873	1.1082
O7	3.5325	4.5271	4.3726	2.3508	3.0614	1.2098		5.5034	5.2999	3.0331	2.0269
H8	2.0587	1.0771	2.2390	3.1746	3.2854	4.4352	5.5034		2.7347	4.3203	4.5636
H9	3.2643	2.1804	1.0773	3.2759	2.2421	4.6945	5.2999	2.7347		2.7412	5.3970
H10	3.2692	3.2684	2.2475	2.1740	1.0772	2.9873	3.0331	4.3203	2.7412		4.0339
H11	2.5351	3.8488	4.3263	2.1568	3.4780	1.1082	2.0269	4.5636	5.3970	4.0339

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.950	O1	C2	H8	116.138
O1	C4	C5	109.706	O1	C4	C6	117.056
C2	O1	C4	106.918	C2	C3	C5	105.982
C2	C3	H9	126.322	C3	C2	H8	132.912
C3	C5	C4	106.444	C3	C5	H10	128.290
C4	C5	H10	125.266	C4	C6	O7	123.898
C4	C6	H11	114.209	C5	C3	H9	127.696
C5	C4	C6	133.238	O7	C6	H11	121.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.133
2	C	0.006
3	C	-0.148
4	C	0.133
5	C	-0.157
6	C	0.113
7	O	-0.269
8	H	0.135
9	H	0.125
10	H	0.139
11	H	0.058

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

	x	y	z	Total
	1.496	-3.303	0.000	3.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.234	3.960	0.000
y	3.960	-40.024	0.000
z	0.000	0.000	-40.831

Traceless
	x	y	z
x	2.194	3.960	0.000
y	3.960	-0.491	0.000
z	0.000	0.000	-1.702

Polar
3z²-r²	-3.405
x²-y²	1.790
xy	3.960
xz	0.000
yz	0.000

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

	x	y	z
x	9.370	-1.111	0.000
y	-1.111	13.235	0.000
z	0.000	0.000	4.811

<r²> (average value of r²) Å²

<r²>	192.065
(<r²>)^1/2	13.859

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)