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 B3PW91/3-21G*

	hartrees
Energy at 0K	-341.313189
Energy at 298.15K	-341.318094
Nuclear repulsion energy	268.793537

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3198	0.18
2	A'	3307	3172	0.75
3	A'	3294	3160	0.55
4	A'	2929	2810	107.63
5	A'	1722	1652	193.20
6	A'	1592	1527	2.02
7	A'	1493	1433	30.86
8	A'	1440	1381	43.68
9	A'	1406	1349	5.33
10	A'	1278	1226	35.89
11	A'	1260	1209	1.00
12	A'	1174	1126	4.95
13	A'	1084	1040	5.33
14	A'	1064	1020	32.07
15	A'	928	890	5.33
16	A'	913	876	23.87
17	A'	758	727	62.65
18	A'	499	479	0.99
19	A'	192	184	3.24
20	A"	1070	1026	0.54
21	A"	942	904	0.31
22	A"	881	845	9.80
23	A"	796	764	83.35
24	A"	674	646	0.01
25	A"	621	596	9.49
26	A"	307	295	14.45
27	A"	149	143	0.33

Unscaled Zero Point Vibrational Energy (zpe) 17552.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16839.7 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 B3PW91/3-21G*

A	B	C
0.26849	0.06817	0.05437

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.560	-0.911
C2	-0.500	-1.802
C3	-1.691	-1.127
C4	0.000	0.369
C5	-1.370	0.267
C6	0.841	1.547
O7	2.075	1.577
H8	-0.240	-2.846
H9	-2.675	-1.564
H10	-2.066	1.090
H11	0.221	2.466

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3853	2.2615	1.3978	2.2615	2.4748	2.9134	2.0936	3.3006	3.3020	3.3939
C2	1.3853		1.3691	2.2285	2.2446	3.6085	4.2491	1.0755	2.1878	3.2893	4.3286
C3	2.2615	1.3691		2.2575	1.4297	3.6825	4.6360	2.2499	1.0770	2.2485	4.0693
C4	1.3978	2.2285	2.2575		1.3740	1.4476	2.4010	3.2241	3.3005	2.1879	2.1080
C5	2.2615	2.2446	1.4297	1.3740		2.5553	3.6860	3.3115	2.2482	1.0781	2.7143
C6	2.4748	3.6085	3.6825	1.4476	2.5553		1.2342	4.5245	4.6951	2.9423	1.1078
O7	2.9134	4.2491	4.6360	2.4010	3.6860	1.2342		4.9925	5.6948	4.1690	2.0555
H8	2.0936	1.0755	2.2499	3.2241	3.3115	4.5245	4.9925		2.7520	4.3393	5.3315
H9	3.3006	2.1878	1.0770	3.3005	2.2482	4.6951	5.6948	2.7520		2.7237	4.9624
H10	3.3020	3.2893	2.2485	2.1879	1.0781	2.9423	4.1690	4.3393	2.7237		2.6682
H11	3.3939	4.3286	4.0693	2.1080	2.7143	1.1078	2.0555	5.3315	4.9624	2.6682

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.381	O1	C2	H8	116.024
O1	C4	C5	109.355	O1	C4	C6	120.851
C2	O1	C4	106.403	C2	C3	C5	106.618
C2	C3	H9	126.449	C3	C2	H8	133.595
C3	C5	C4	107.242	C3	C5	H10	126.869
C4	C5	H10	125.889	C4	C6	O7	126.907
C4	C6	H11	110.457	C5	C3	H9	126.932
C5	C4	C6	129.794	O7	C6	H11	122.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.481
2	C	0.082
3	C	-0.283
4	C	0.208
5	C	-0.235
6	C	0.222
7	O	-0.432
8	H	0.263
9	H	0.235
10	H	0.239
11	H	0.184

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

	x	y	z	Total
	-3.995	-1.314	0.000	4.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.947	-2.888	0.000
y	-2.888	-33.549	0.000
z	0.000	0.000	-41.537

Traceless
	x	y	z
x	-5.404	-2.888	0.000
y	-2.888	8.693	0.000
z	0.000	0.000	-3.289

Polar
3z²-r²	-6.578
x²-y²	-9.398
xy	-2.888
xz	0.000
yz	0.000

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

	x	y	z
x	9.675	1.875	0.000
y	1.875	9.882	0.000
z	0.000	0.000	2.416

<r²> (average value of r²) Å²

<r²>	194.305
(<r²>)^1/2	13.939

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-341.316607
Energy at 298.15K	-341.321511
Nuclear repulsion energy	268.509431

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3199	0.17
2	A'	3315	3180	2.10
3	A'	3299	3165	0.42
4	A'	2972	2851	101.69
5	A'	1718	1648	136.82
6	A'	1605	1540	51.77
7	A'	1484	1424	94.19
8	A'	1455	1396	1.68
9	A'	1398	1342	11.71
10	A'	1272	1220	28.76
11	A'	1233	1183	6.58
12	A'	1171	1123	5.53
13	A'	1083	1039	16.48
14	A'	1051	1008	27.42
15	A'	946	908	6.38
16	A'	918	881	5.20
17	A'	764	733	71.36
18	A'	494	474	0.82
19	A'	186	178	6.87
20	A"	1080	1036	0.43
21	A"	949	910	0.72
22	A"	892	856	11.00
23	A"	795	763	78.27
24	A"	667	640	0.45
25	A"	621	596	14.08
26	A"	284	272	17.77
27	A"	172	165	1.14

Unscaled Zero Point Vibrational Energy (zpe) 17577.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16863.8 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 B3PW91/3-21G*

A	B	C
0.27013	0.06720	0.05381

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.297	-0.221
C2	1.156	-1.601
C3	-0.171	-1.942
C4	0.000	0.305
C5	-0.912	-0.719
C6	-0.168	1.740
O7	-1.265	2.312
H8	2.069	-2.169
H9	-0.571	-2.942
H10	-1.982	-0.597
H11	0.796	2.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3874	2.2619	1.3989	2.2639	2.4473	3.6019	2.0958	3.3006	3.3001	2.5484
C2	1.3874		1.3697	2.2286	2.2477	3.5937	4.6008	1.0755	2.1865	3.2945	3.8957
C3	2.2619	1.3697		2.2530	1.4299	3.6823	4.3922	2.2512	1.0771	2.2562	4.3297
C4	1.3989	2.2286	2.2530		1.3709	1.4455	2.3725	3.2247	3.2963	2.1773	2.1284
C5	2.2639	2.2477	1.4299	1.3709		2.5695	3.0514	3.3147	2.2487	1.0772	3.4501
C6	2.4473	3.5937	3.6823	1.4455	2.5695		1.2370	4.5038	4.6995	2.9586	1.1042
O7	3.6019	4.6008	4.3922	2.3725	3.0514	1.2370		5.5848	5.2992	2.9956	2.0616
H8	2.0958	1.0755	2.2512	3.2247	3.3147	4.5038	5.5848		2.7511	4.3454	4.6256
H9	3.3006	2.1865	1.0771	3.2963	2.2487	4.6995	5.2992	2.7511		2.7368	5.3964
H10	3.3001	3.2945	2.2562	2.1773	1.0772	2.9586	2.9956	4.3454	2.7368		3.9983
H11	2.5484	3.8957	4.3297	2.1284	3.4501	1.1042	2.0616	4.6256	5.3964	3.9983

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.246	O1	C2	H8	116.054
O1	C4	C5	109.640	O1	C4	C6	118.714
C2	O1	C4	106.228	C2	C3	C5	106.796
C2	C3	H9	126.249	C3	C2	H8	133.701
C3	C5	C4	107.091	C3	C5	H10	127.745
C4	C5	H10	125.164	C4	C6	O7	124.179
C4	C6	H11	112.497	C5	C3	H9	126.955
C5	C4	C6	131.646	O7	C6	H11	123.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.497
2	C	0.077
3	C	-0.286
4	C	0.201
5	C	-0.209
6	C	0.205
7	O	-0.439
8	H	0.261
9	H	0.235
10	H	0.251
11	H	0.199

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

	x	y	z	Total
	1.326	-3.210	0.000	3.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.772	3.372	0.000
y	3.372	-38.493	0.000
z	0.000	0.000	-41.493

Traceless
	x	y	z
x	1.221	3.372	0.000
y	3.372	1.640	0.000
z	0.000	0.000	-2.860

Polar
3z²-r²	-5.721
x²-y²	-0.279
xy	3.372
xz	0.000
yz	0.000

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

	x	y	z
x	8.166	-1.259	0.000
y	-1.259	11.275	0.000
z	0.000	0.000	2.404

<r²> (average value of r²) Å²

<r²>	195.371
(<r²>)^1/2	13.978

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)