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 B3PW91/6-31G*

	hartrees
Energy at 0K	-343.214086
Energy at 298.15K	-343.218916
Nuclear repulsion energy	271.708141

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3168	0.41
2	A'	3290	3147	0.27
3	A'	3278	3136	1.26
4	A'	2932	2805	116.86
5	A'	1808	1730	308.81
6	A'	1628	1558	7.24
7	A'	1530	1463	49.89
8	A'	1455	1392	38.88
9	A'	1412	1351	0.02
10	A'	1322	1265	47.27
11	A'	1263	1208	2.60
12	A'	1218	1165	6.84
13	A'	1127	1078	10.23
14	A'	1055	1009	40.51
15	A'	959	917	18.59
16	A'	898	860	10.89
17	A'	771	737	63.83
18	A'	503	481	1.03
19	A'	199	191	5.36
20	A"	1009	966	0.00
21	A"	894	855	1.14
22	A"	839	803	6.30
23	A"	779	746	57.42
24	A"	657	629	1.55
25	A"	609	583	7.09
26	A"	292	280	11.19
27	A"	137	131	1.37

Unscaled Zero Point Vibrational Energy (zpe) 17587.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16825.8 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 B3PW91/6-31G*

A	B	C
0.27266	0.07002	0.05571

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.507	-0.896
C2	-0.541	-1.740
C3	-1.726	-1.057
C4	0.000	0.369
C5	-1.373	0.318
C6	0.911	1.502
O7	2.124	1.430
H8	-0.297	-2.792
H9	-2.718	-1.486
H10	-2.041	1.170
H11	0.382	2.481

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3458	2.2389	1.3636	2.2388	2.4322	2.8326	2.0591	3.2787	3.2808	3.3793
C2	1.3458		1.3670	2.1772	2.2197	3.5521	4.1410	1.0805	2.1912	3.2730	4.3200
C3	2.2389	1.3670		2.2385	1.4196	3.6740	4.5826	2.2479	1.0811	2.2486	4.1177
C4	1.3636	2.1772	2.2385		1.3740	1.4536	2.3738	3.1751	3.2906	2.1924	2.1456
C5	2.2388	2.2197	1.4196	1.3740		2.5723	3.6691	3.2914	2.2504	1.0820	2.7849
C6	2.4322	3.5521	3.6740	1.4536	2.5723		1.2151	4.4606	4.7006	2.9705	1.1120
O7	2.8326	4.1410	4.5826	2.3738	3.6691	1.2151		4.8664	5.6518	4.1729	2.0339
H8	2.0591	1.0805	2.2479	3.1751	3.2914	4.4606	4.8664		2.7509	4.3287	5.3161
H9	3.2787	2.1912	1.0811	3.2906	2.2504	4.7006	5.6518	2.7509		2.7405	5.0343
H10	3.2808	3.2730	2.2486	2.1924	1.0820	2.9705	4.1729	4.3287	2.7405		2.7552
H11	3.3793	4.3200	4.1177	2.1456	2.7849	1.1120	2.0339	5.3161	5.0343	2.7552

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.234	O1	C2	H8	115.708
O1	C4	C5	109.730	O1	C4	C6	119.354
C2	O1	C4	106.947	C2	C3	C5	105.588
C2	C3	H9	126.635	C3	C2	H8	133.058
C3	C5	C4	106.501	C3	C5	H10	127.494
C4	C5	H10	126.005	C4	C6	O7	125.385
C4	C6	H11	112.830	C5	C3	H9	127.777
C5	C4	C6	130.916	O7	C6	H11	121.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.411
2	C	0.090
3	C	-0.227
4	C	0.275
5	C	-0.210
6	C	0.175
7	O	-0.410
8	H	0.202
9	H	0.189
10	H	0.194
11	H	0.133

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

	x	y	z	Total
	-3.994	-1.196	0.000	4.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.000	-2.815	0.000
y	-2.815	-33.081	0.000
z	0.000	0.000	-40.353

Traceless
	x	y	z
x	-6.283	-2.815	0.000
y	-2.815	8.595	0.000
z	0.000	0.000	-2.312

Polar
3z²-r²	-4.624
x²-y²	-9.919
xy	-2.815
xz	0.000
yz	0.000

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

	x	y	z
x	10.508	1.955	0.000
y	1.955	10.372	0.000
z	0.000	0.000	3.331

<r²> (average value of r²) Å²

<r²>	190.212
(<r²>)^1/2	13.792

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-343.215649
Energy at 298.15K	-343.220462
Nuclear repulsion energy	270.900633

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3168	0.60
2	A'	3300	3157	0.16
3	A'	3283	3141	1.01
4	A'	2954	2826	110.03
5	A'	1802	1724	255.92
6	A'	1635	1564	53.19
7	A'	1520	1454	117.97
8	A'	1465	1402	2.24
9	A'	1419	1357	13.32
10	A'	1283	1227	28.98
11	A'	1259	1204	0.97
12	A'	1203	1151	12.95
13	A'	1132	1083	22.40
14	A'	1048	1003	37.81
15	A'	974	932	6.76
16	A'	898	859	7.57
17	A'	759	726	71.57
18	A'	499	477	1.00
19	A'	202	193	6.56
20	A"	1017	973	0.08
21	A"	903	864	1.54
22	A"	845	808	8.46
23	A"	777	743	52.65
24	A"	647	619	1.53
25	A"	610	583	10.00
26	A"	253	242	12.26
27	A"	161	154	2.60

Unscaled Zero Point Vibrational Energy (zpe) 17578.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16817.2 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 B3PW91/6-31G*

A	B	C
0.27391	0.06835	0.05470

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.251	-0.266
C2	1.087	-1.602
C3	-0.240	-1.934
C4	0.000	0.289
C5	-0.947	-0.704
C6	-0.087	1.740
O7	-1.139	2.351
H8	1.995	-2.188
H9	-0.652	-2.933
H10	-2.017	-0.547
H11	0.896	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3466	2.2370	1.3688	2.2420	2.4110	3.5442	2.0613	3.2767	3.2804	2.5484
C2	1.3466		1.3677	2.1815	2.2244	3.5424	4.5371	1.0804	2.1900	3.2788	3.8648
C3	2.2370	1.3677		2.2351	1.4188	3.6765	4.3776	2.2493	1.0812	2.2541	4.3422
C4	1.3688	2.1815	2.2351		1.3722	1.4536	2.3557	3.1806	3.2871	2.1832	2.1630
C5	2.2420	2.2244	1.4188	1.3722		2.5908	3.0605	3.2958	2.2487	1.0809	3.4882
C6	2.4110	3.5424	3.6765	1.4536	2.5908		1.2170	4.4456	4.7069	2.9926	1.1105
O7	3.5442	4.5371	4.3776	2.3557	3.0605	1.2170		5.5160	5.3062	3.0277	2.0371
H8	2.0613	1.0804	2.2493	3.1806	3.2958	4.4456	5.5160		2.7498	4.3348	4.5799
H9	3.2767	2.1900	1.0812	3.2871	2.2487	4.7069	5.3062	2.7498		2.7489	5.4165
H10	3.2804	3.2788	2.2541	2.1832	1.0809	2.9926	3.0277	4.3348	2.7489		4.0434
H11	2.5484	3.8648	4.3422	2.1630	3.4882	1.1105	2.0371	4.5799	5.4165	4.0434

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.003	O1	C2	H8	115.845
O1	C4	C5	109.763	O1	C4	C6	117.322
C2	O1	C4	106.908	C2	C3	C5	105.914
C2	C3	H9	126.422	C3	C2	H8	133.152
C3	C5	C4	106.411	C3	C5	H10	128.263
C4	C5	H10	125.326	C4	C6	O7	123.546
C4	C6	H11	114.378	C5	C3	H9	127.663
C5	C4	C6	132.915	O7	C6	H11	122.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.431
2	C	0.084
3	C	-0.226
4	C	0.267
5	C	-0.190
6	C	0.171
7	O	-0.414
8	H	0.200
9	H	0.189
10	H	0.207
11	H	0.143

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

	x	y	z	Total
	1.482	-3.294	0.000	3.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.826	3.770	0.000
y	3.770	-39.122	0.000
z	0.000	0.000	-40.320

Traceless
	x	y	z
x	1.895	3.770	0.000
y	3.770	-0.049	0.000
z	0.000	0.000	-1.846

Polar
3z²-r²	-3.693
x²-y²	1.296
xy	3.770
xz	0.000
yz	0.000

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

	x	y	z
x	8.633	-1.139	0.000
y	-1.139	12.209	0.000
z	0.000	0.000	3.331

<r²> (average value of r²) Å²

<r²>	192.501
(<r²>)^1/2	13.874

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)