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 mPW1PW91/6-31G*

	hartrees
Energy at 0K	-343.261132
Energy at 298.15K	-343.265995
HF Energy	-343.261132
Nuclear repulsion energy	272.249220

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 mPW1PW91/6-31G*

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'	3331	3159	0.29	140.53	0.13	0.23
2	A'	3310	3139	0.17	58.69	0.36	0.53
3	A'	3297	3127	1.15	77.76	0.68	0.81
4	A'	2962	2808	111.89	124.54	0.32	0.49
5	A'	1828	1734	315.11	124.63	0.32	0.49
6	A'	1644	1559	7.69	7.76	0.46	0.63
7	A'	1542	1463	51.10	93.87	0.33	0.50
8	A'	1466	1391	40.63	41.67	0.42	0.59
9	A'	1421	1348	0.11	14.41	0.12	0.21
10	A'	1336	1267	46.74	6.33	0.35	0.51
11	A'	1273	1207	3.58	10.24	0.48	0.65
12	A'	1229	1165	7.20	3.18	0.12	0.22
13	A'	1135	1077	10.54	10.50	0.35	0.52
14	A'	1061	1006	41.20	3.54	0.36	0.52
15	A'	968	918	18.80	5.94	0.12	0.21
16	A'	904	858	11.17	7.20	0.74	0.85
17	A'	776	736	65.04	1.52	0.67	0.81
18	A'	506	480	1.10	7.68	0.33	0.49
19	A'	200	190	5.59	0.93	0.67	0.80
20	A"	1018	966	0.00	6.06	0.75	0.86
21	A"	903	856	1.16	1.16	0.75	0.86
22	A"	849	805	5.90	0.20	0.75	0.86
23	A"	787	746	58.91	0.64	0.75	0.86
24	A"	662	627	1.72	3.07	0.75	0.86
25	A"	614	582	7.28	0.21	0.75	0.86
26	A"	294	278	11.66	0.61	0.75	0.86
27	A"	138	131	1.45	1.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17727.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 16810.5 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 mPW1PW91/6-31G*

A	B	C
0.27365	0.07032	0.05594

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.894
C2	-0.543	-1.734
C3	-1.725	-1.052
C4	0.000	0.369
C5	-1.370	0.322
C6	0.913	1.498
O7	2.123	1.419
H8	-0.301	-2.786
H9	-2.716	-1.479
H10	-2.035	1.173
H11	0.391	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3426	2.2344	1.3597	2.2342	2.4270	2.8239	2.0555	3.2727	3.2746	3.3730
C2	1.3426		1.3646	2.1719	2.2163	3.5453	4.1298	1.0788	2.1877	3.2681	4.3135
C3	2.2344	1.3646		2.2342	1.4185	3.6687	4.5729	2.2437	1.0794	2.2465	4.1141
C4	1.3597	2.1719	2.2342		1.3711	1.4524	2.3688	3.1685	3.2849	2.1887	2.1442
C5	2.2342	2.2163	1.4185	1.3711		2.5685	3.6615	3.2863	2.2481	1.0804	2.7830
C6	2.4270	3.5453	3.6687	1.4524	2.5685		1.2122	4.4523	4.6940	2.9663	1.1096
O7	2.8239	4.1298	4.5729	2.3688	3.6615	1.2122		4.8536	5.6406	4.1655	2.0293
H8	2.0555	1.0788	2.2437	3.1685	3.2863	4.4523	4.8536		2.7459	4.3222	5.3077
H9	3.2727	2.1877	1.0794	3.2849	2.2481	4.6940	5.6406	2.7459		2.7383	5.0300
H10	3.2746	3.2681	2.2465	2.1887	1.0804	2.9663	4.1655	4.3222	2.7383		2.7541
H11	3.3730	4.3135	4.1141	2.1442	2.7830	1.1096	2.0293	5.3077	5.0300	2.7541

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.244	O1	C2	H8	115.752
O1	C4	C5	109.805	O1	C4	C6	119.286
C2	O1	C4	106.978	C2	C3	C5	105.546
C2	C3	H9	126.653	C3	C2	H8	133.004
C3	C5	C4	106.427	C3	C5	H10	127.533
C4	C5	H10	126.040	C4	C6	O7	125.249
C4	C6	H11	112.953	C5	C3	H9	127.801
C5	C4	C6	130.909	O7	C6	H11	121.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.091
3	C	-0.236
4	C	0.269
5	C	-0.214
6	C	0.182
7	O	-0.414
8	H	0.207
9	H	0.195
10	H	0.200
11	H	0.139

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

	x	y	z	Total
	-3.998	-1.146	0.000	4.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.029	-2.789	0.000
y	-2.789	-32.956	0.000
z	0.000	0.000	-40.381

Traceless
	x	y	z
x	-6.360	-2.789	0.000
y	-2.789	8.749	0.000
z	0.000	0.000	-2.389

Polar
3z²-r²	-4.777
x²-y²	-10.072
xy	-2.789
xz	0.000
yz	0.000

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

	x	y	z
x	10.430	1.903	0.000
y	1.903	10.216	0.000
z	0.000	0.000	3.327

<r²> (average value of r²) Å²

<r²>	189.523
(<r²>)^1/2	13.767

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-343.262715
Energy at 298.15K	-343.267561
HF Energy	-343.262715
Nuclear repulsion energy	271.418619

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 mPW1PW91/6-31G*

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'	3331	3159	0.44	151.17	0.13	0.23
2	A'	3319	3148	0.31	30.49	0.33	0.49
3	A'	3303	3132	0.88	87.17	0.71	0.83
4	A'	2982	2828	105.22	134.68	0.32	0.49
5	A'	1823	1729	262.50	96.20	0.35	0.51
6	A'	1651	1566	53.98	21.74	0.36	0.53
7	A'	1533	1454	119.13	161.71	0.31	0.48
8	A'	1476	1400	3.05	10.58	0.72	0.84
9	A'	1427	1354	13.61	22.45	0.39	0.56
10	A'	1291	1224	29.97	4.92	0.37	0.54
11	A'	1274	1209	0.52	3.90	0.45	0.62
12	A'	1213	1150	13.58	3.21	0.13	0.23
13	A'	1140	1081	22.84	13.68	0.33	0.50
14	A'	1053	999	38.60	1.93	0.23	0.37
15	A'	983	932	6.99	6.32	0.16	0.27
16	A'	904	857	7.61	6.29	0.75	0.86
17	A'	763	724	73.27	2.82	0.61	0.76
18	A'	503	477	1.06	6.19	0.37	0.54
19	A'	202	192	6.72	0.31	0.42	0.59
20	A"	1027	974	0.10	7.34	0.75	0.86
21	A"	912	865	1.59	1.51	0.75	0.86
22	A"	855	811	7.75	0.39	0.75	0.86
23	A"	785	744	54.32	0.64	0.75	0.86
24	A"	652	618	1.70	1.44	0.75	0.86
25	A"	615	583	10.20	0.51	0.75	0.86
26	A"	254	241	12.72	1.62	0.75	0.86
27	A"	162	154	2.75	1.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17716.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 16800.0 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 mPW1PW91/6-31G*

A	B	C
0.27498	0.06862	0.05491

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.262
C2	1.090	-1.596
C3	-0.234	-1.931
C4	0.000	0.288
C5	-0.944	-0.704
C6	-0.091	1.737
O7	-1.144	2.342
H8	1.998	-2.179
H9	-0.642	-2.930
H10	-2.012	-0.549
H11	0.887	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3436	2.2325	1.3648	2.2374	2.4070	3.5367	2.0577	3.2706	3.2741	2.5459
C2	1.3436		1.3652	2.1764	2.2210	3.5365	4.5277	1.0787	2.1863	3.2741	3.8594
C3	2.2325	1.3652		2.2309	1.4178	3.6710	4.3691	2.2451	1.0796	2.2523	4.3362
C4	1.3648	2.1764	2.2309		1.3693	1.4525	2.3515	3.1740	3.2814	2.1794	2.1608
C5	2.2374	2.2210	1.4178	1.3693		2.5861	3.0529	3.2908	2.2466	1.0794	3.4824
C6	2.4070	3.5365	3.6710	1.4525	2.5861		1.2140	4.4383	4.7000	2.9865	1.1082
O7	3.5367	4.5277	4.3691	2.3515	3.0529	1.2140		5.5053	5.2964	3.0192	2.0326
H8	2.0577	1.0787	2.2451	3.1740	3.2908	4.4383	5.5053		2.7449	4.3286	4.5735
H9	3.2706	2.1863	1.0796	3.2814	2.2466	4.7000	5.2964	2.7449		2.7471	5.4089
H10	3.2741	3.2741	2.2523	2.1794	1.0794	2.9865	3.0192	4.3286	2.7471		4.0357
H11	2.5459	3.8594	4.3362	2.1608	3.4824	1.1082	2.0326	4.5735	5.4089	4.0357

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.005	O1	C2	H8	115.878
O1	C4	C5	109.837	O1	C4	C6	117.351
C2	O1	C4	106.946	C2	C3	C5	105.878
C2	C3	H9	126.436	C3	C2	H8	133.118
C3	C5	C4	106.335	C3	C5	H10	128.323
C4	C5	H10	125.342	C4	C6	O7	123.490
C4	C6	H11	114.424	C5	C3	H9	127.686
C5	C4	C6	132.812	O7	C6	H11	122.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	0.085
3	C	-0.235
4	C	0.262
5	C	-0.194
6	C	0.178
7	O	-0.419
8	H	0.205
9	H	0.195
10	H	0.212
11	H	0.149

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

	x	y	z	Total
	1.504	-3.260	0.000	3.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.829	3.807	0.000
y	3.807	-39.041	0.000
z	0.000	0.000	-40.348

Traceless
	x	y	z
x	1.866	3.807	0.000
y	3.807	0.047	0.000
z	0.000	0.000	-1.913

Polar
3z²-r²	-3.826
x²-y²	1.212
xy	3.807
xz	0.000
yz	0.000

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

	x	y	z
x	8.572	-1.125	0.000
y	-1.125	12.032	0.000
z	0.000	0.000	3.327

<r²> (average value of r²) Å²

<r²>	191.857
(<r²>)^1/2	13.851

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)