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(2df,p)

	hartrees
Energy at 0K	-343.240675
Energy at 298.15K	-343.245546
HF Energy	-343.240675
Nuclear repulsion energy	272.256605

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(2df,p)

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'	3291	3164	0.16	155.23	0.11	0.20
2	A'	3273	3146	0.02	36.36	0.54	0.70
3	A'	3263	3137	1.04	85.60	0.68	0.81
4	A'	2899	2788	107.00	119.67	0.32	0.49
5	A'	1805	1735	307.53	119.90	0.31	0.47
6	A'	1615	1552	8.26	7.57	0.45	0.62
7	A'	1517	1459	45.03	81.38	0.31	0.48
8	A'	1438	1383	41.29	42.25	0.39	0.56
9	A'	1402	1348	0.00	14.98	0.12	0.22
10	A'	1311	1260	43.90	5.76	0.36	0.53
11	A'	1249	1201	1.40	9.39	0.46	0.63
12	A'	1211	1165	5.94	3.34	0.12	0.22
13	A'	1118	1075	10.00	10.54	0.29	0.45
14	A'	1045	1005	41.39	3.23	0.38	0.55
15	A'	955	918	16.74	6.58	0.10	0.18
16	A'	898	863	10.94	6.39	0.73	0.85
17	A'	771	741	61.72	1.45	0.63	0.77
18	A'	502	483	0.85	7.84	0.29	0.45
19	A'	197	190	5.42	0.82	0.64	0.78
20	A"	1019	979	0.02	4.27	0.75	0.86
21	A"	888	854	1.43	0.89	0.75	0.86
22	A"	841	809	4.34	0.18	0.75	0.86
23	A"	788	757	52.33	0.34	0.75	0.86
24	A"	665	639	0.80	2.53	0.75	0.86
25	A"	612	588	6.69	0.22	0.75	0.86
26	A"	298	287	10.33	0.40	0.75	0.86
27	A"	138	133	1.39	1.66	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17504.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 16828.3 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 B3PW91/6-31G(2df,p)

A	B	C
0.27405	0.07020	0.05589

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.510	-0.895
C2	-0.533	-1.739
C3	-1.718	-1.063
C4	0.000	0.366
C5	-1.370	0.312
C6	0.904	1.502
O7	2.111	1.443
H8	-0.285	-2.790
H9	-2.706	-1.497
H10	-2.038	1.161
H11	0.360	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3419	2.2345	1.3596	2.2342	2.4292	2.8335	2.0552	3.2721	3.2738	3.3716
C2	1.3419		1.3647	2.1714	2.2159	3.5458	4.1374	1.0794	2.1869	3.2680	4.3066
C3	2.2345	1.3647		2.2347	1.4188	3.6685	4.5766	2.2440	1.0790	2.2476	4.1024
C4	1.3596	2.1714	2.2347		1.3712	1.4523	2.3702	3.1684	3.2853	2.1874	2.1385
C5	2.2342	2.2159	1.4188	1.3712		2.5667	3.6604	3.2865	2.2491	1.0801	2.7689
C6	2.4292	3.5458	3.6685	1.4523	2.5667		1.2087	4.4539	4.6936	2.9612	1.1130
O7	2.8335	4.1374	4.5766	2.3702	3.6604	1.2087		4.8641	5.6437	4.1583	2.0315
H8	2.0552	1.0794	2.2440	3.1684	3.2865	4.4539	4.8641		2.7448	4.3227	5.3029
H9	3.2721	2.1869	1.0790	3.2853	2.2491	4.6936	5.6437	2.7448		2.7414	5.0170
H10	3.2738	3.2680	2.2476	2.1874	1.0801	2.9612	4.1583	4.3227	2.7414		2.7335
H11	3.3716	4.3066	4.1024	2.1385	2.7689	1.1130	2.0315	5.3029	5.0170	2.7335

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.290	O1	C2	H8	115.738
O1	C4	C5	109.795	O1	C4	C6	119.475
C2	O1	C4	106.981	C2	C3	C5	105.501
C2	C3	H9	126.594	C3	C2	H8	132.972
C3	C5	C4	106.433	C3	C5	H10	127.642
C4	C5	H10	125.925	C4	C6	O7	125.681
C4	C6	H11	112.273	C5	C3	H9	127.905
C5	C4	C6	130.730	O7	C6	H11	122.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.170
2	C	0.000
3	C	-0.207
4	C	0.269
5	C	-0.262
6	C	0.078
7	O	-0.296
8	H	0.175
9	H	0.154
10	H	0.158
11	H	0.101

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

	x	y	z	Total
	-3.835	-1.234	0.000	4.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.698	-2.884	0.000
y	-2.884	-33.285	0.000
z	0.000	0.000	-40.018

Traceless
	x	y	z
x	-6.047	-2.884	0.000
y	-2.884	8.072	0.000
z	0.000	0.000	-2.026

Polar
3z²-r²	-4.052
x²-y²	-9.413
xy	-2.884
xz	0.000
yz	0.000

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

	x	y	z
x	10.656	2.010	0.000
y	2.010	10.781	0.000
z	0.000	0.000	4.003

<r²> (average value of r²) Å²

<r²>	189.577
(<r²>)^1/2	13.769

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-343.241907
Energy at 298.15K	-343.246765
HF Energy	-343.241907
Nuclear repulsion energy	271.490414

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(2df,p)

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'	3292	3165	0.41	164.36	0.11	0.20
2	A'	3282	3156	0.31	19.16	0.73	0.85
3	A'	3266	3140	0.70	85.85	0.75	0.85
4	A'	2917	2804	101.72	130.06	0.33	0.49
5	A'	1799	1730	255.30	94.93	0.33	0.50
6	A'	1620	1558	51.72	19.49	0.35	0.52
7	A'	1507	1449	111.98	144.27	0.29	0.45
8	A'	1452	1396	2.96	8.56	0.72	0.84
9	A'	1403	1349	12.80	25.93	0.39	0.56
10	A'	1270	1221	24.97	5.00	0.32	0.49
11	A'	1250	1201	0.47	3.41	0.50	0.67
12	A'	1198	1151	10.78	3.55	0.12	0.22
13	A'	1123	1080	22.81	13.67	0.27	0.43
14	A'	1038	998	38.95	1.68	0.25	0.39
15	A'	970	932	6.30	6.97	0.14	0.24
16	A'	898	863	7.22	5.46	0.75	0.86
17	A'	759	729	70.05	2.81	0.59	0.75
18	A'	499	480	0.76	6.36	0.33	0.49
19	A'	200	192	6.44	0.23	0.34	0.51
20	A"	1031	991	0.09	5.22	0.75	0.86
21	A"	901	866	2.12	1.16	0.75	0.86
22	A"	848	815	6.90	0.34	0.75	0.86
23	A"	786	755	47.28	0.34	0.75	0.86
24	A"	655	630	0.69	0.91	0.75	0.86
25	A"	613	590	9.30	0.53	0.75	0.86
26	A"	258	248	10.57	1.41	0.75	0.86
27	A"	163	156	2.50	1.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17497.9 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 16822.4 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(2df,p)

A	B	C
0.27534	0.06859	0.05491

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.245	-0.271
C2	1.078	-1.603
C3	-0.248	-1.931
C4	0.000	0.287
C5	-0.951	-0.699
C6	-0.080	1.737
O7	-1.121	2.355
H8	1.982	-2.191
H9	-0.661	-2.928
H10	-2.017	-0.537
H11	0.910	2.243

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3425	2.2323	1.3643	2.2370	2.4057	3.5344	2.0570	3.2697	3.2734	2.5358
C2	1.3425		1.3655	2.1755	2.2206	3.5349	4.5274	1.0792	2.1858	3.2735	3.8493
C3	2.2323	1.3655		2.2312	1.4178	3.6713	4.3732	2.2456	1.0793	2.2523	4.3309
C4	1.3643	2.1755	2.2312		1.3696	1.4523	2.3521	3.1735	3.2817	2.1792	2.1572
C5	2.2370	2.2206	1.4178	1.3696		2.5870	3.0585	3.2908	2.2472	1.0791	3.4809
C6	2.4057	3.5349	3.6713	1.4523	2.5870		1.2105	4.4367	4.7006	2.9875	1.1118
O7	3.5344	4.5274	4.3732	2.3521	3.0585	1.2105		5.5042	5.3022	3.0275	2.0343
H8	2.0570	1.0792	2.2456	3.1735	3.2908	4.4367	5.5042		2.7442	4.3285	4.5617
H9	3.2697	2.1858	1.0793	3.2817	2.2472	4.7006	5.3022	2.7442		2.7485	5.4037
H10	3.2734	3.2735	2.2523	2.1792	1.0791	2.9875	3.0275	4.3285	2.7485		4.0371
H11	2.5358	3.8493	4.3309	2.1572	3.4809	1.1118	2.0343	4.5617	5.4037	4.0371

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.042	O1	C2	H8	115.864
O1	C4	C5	109.823	O1	C4	C6	117.290
C2	O1	C4	106.971	C2	C3	C5	105.829
C2	C3	H9	126.387	C3	C2	H8	133.093
C3	C5	C4	106.335	C3	C5	H10	128.345
C4	C5	H10	125.320	C4	C6	O7	123.839
C4	C6	H11	113.898	C5	C3	H9	127.784
C5	C4	C6	132.887	O7	C6	H11	122.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.184
2	C	-0.012
3	C	-0.201
4	C	0.265
5	C	-0.259
6	C	0.076
7	O	-0.290
8	H	0.174
9	H	0.154
10	H	0.171
11	H	0.106

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

	x	y	z	Total
	1.472	-3.199	0.000	3.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.614	3.659	0.000
y	3.659	-39.144	0.000
z	0.000	0.000	-39.992

Traceless
	x	y	z
x	1.954	3.659	0.000
y	3.659	-0.341	0.000
z	0.000	0.000	-1.613

Polar
3z²-r²	-3.227
x²-y²	1.530
xy	3.659
xz	0.000
yz	0.000

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

	x	y	z
x	8.833	-1.092	0.000
y	-1.092	12.577	0.000
z	0.000	0.000	3.998

<r²> (average value of r²) Å²

<r²>	191.765
(<r²>)^1/2	13.848

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)