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 B3LYP/6-31G

	hartrees
Energy at 0K	-343.237759
Energy at 298.15K	-343.242639
HF Energy	-343.237759
Nuclear repulsion energy	268.631302

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 B3LYP/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'	3339	3212	0.03	126.90	0.16	0.28
2	A'	3303	3177	0.78	79.17	0.26	0.41
3	A'	3288	3163	1.64	71.46	0.71	0.83
4	A'	2973	2860	103.12	130.91	0.31	0.48
5	A'	1706	1641	258.34	144.80	0.33	0.50
6	A'	1607	1546	2.97	0.64	0.68	0.81
7	A'	1507	1450	52.68	106.69	0.37	0.54
8	A'	1437	1383	33.58	40.01	0.31	0.47
9	A'	1409	1355	1.93	12.13	0.21	0.35
10	A'	1294	1245	35.93	5.86	0.70	0.82
11	A'	1266	1218	0.94	5.89	0.53	0.69
12	A'	1179	1134	4.72	8.48	0.18	0.31
13	A'	1087	1046	5.92	8.41	0.54	0.70
14	A'	1069	1028	32.39	2.92	0.28	0.44
15	A'	925	890	20.40	9.36	0.14	0.25
16	A'	909	875	11.79	7.66	0.69	0.82
17	A'	759	730	61.13	2.51	0.51	0.67
18	A'	507	488	1.56	9.86	0.35	0.51
19	A'	207	199	4.65	1.49	0.67	0.80
20	A"	1027	988	0.59	7.23	0.75	0.86
21	A"	934	899	0.18	1.42	0.75	0.86
22	A"	868	835	9.62	0.11	0.75	0.86
23	A"	790	760	65.45	0.56	0.75	0.86
24	A"	652	627	0.59	2.78	0.75	0.86
25	A"	612	589	8.55	0.55	0.75	0.86
26	A"	294	282	13.90	0.85	0.75	0.86
27	A"	143	138	1.32	1.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17544.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 16878.2 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 B3LYP/6-31G

A	B	C
0.26708	0.06842	0.05447

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.911
C2	-0.546	-1.781
C3	-1.725	-1.080
C4	0.000	0.385
C5	-1.377	0.307
C6	0.890	1.525
O7	2.131	1.480
H8	-0.301	-2.829
H9	-2.719	-1.499
H10	-2.058	1.145
H11	0.358	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3824	2.2590	1.3999	2.2611	2.4632	2.8791	2.0895	3.2991	3.3032	3.4091
C2	1.3824		1.3717	2.2348	2.2478	3.6052	4.2198	1.0760	2.1907	3.2937	4.3699
C3	2.2590	1.3717		2.2635	1.4301	3.6911	4.6287	2.2555	1.0783	2.2496	4.1365
C4	1.3999	2.2348	2.2635		1.3793	1.4460	2.3959	3.2288	3.3078	2.1933	2.1385
C5	2.2611	2.2478	1.4301	1.3793		2.5734	3.6992	3.3158	2.2496	1.0794	2.7914
C6	2.4632	3.6052	3.6911	1.4460	2.5734		1.2424	4.5144	4.7080	2.9719	1.1048
O7	2.8791	4.2198	4.6287	2.3959	3.6992	1.2424		4.9483	5.6916	4.2024	2.0425
H8	2.0895	1.0760	2.2555	3.2288	3.3158	4.5144	4.9483		2.7595	4.3450	5.3636
H9	3.2991	2.1907	1.0783	3.3078	2.2496	4.7080	5.6916	2.7595		2.7250	5.0404
H10	3.3032	3.2937	2.2496	2.1933	1.0794	2.9719	4.2024	4.3450	2.7250		2.7668
H11	3.4091	4.3699	4.1365	2.1385	2.7914	1.1048	2.0425	5.3636	5.0404	2.7668

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.218	O1	C2	H8	115.854
O1	C4	C5	108.889	O1	C4	C6	119.878
C2	O1	C4	106.877	C2	C3	C5	106.678
C2	C3	H9	126.392	C3	C2	H8	133.928
C3	C5	C4	107.338	C3	C5	H10	126.828
C4	C5	H10	125.834	C4	C6	O7	125.887
C4	C6	H11	113.259	C5	C3	H9	126.931
C5	C4	C6	131.232	O7	C6	H11	120.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.476
2	C	0.132
3	C	-0.183
4	C	0.219
5	C	-0.114
6	C	0.176
7	O	-0.386
8	H	0.185
9	H	0.162
10	H	0.169
11	H	0.116

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

	x	y	z	Total
	-4.671	-1.187	0.000	4.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.769	-2.863	0.000
y	-2.863	-33.640	0.000
z	0.000	0.000	-40.771

Traceless
	x	y	z
x	-7.564	-2.863	0.000
y	-2.863	9.130	0.000
z	0.000	0.000	-1.567

Polar
3z²-r²	-3.133
x²-y²	-11.129
xy	-2.863
xz	0.000
yz	0.000

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

	x	y	z
x	10.627	2.020	0.000
y	2.020	10.289	0.000
z	0.000	0.000	2.941

<r²> (average value of r²) Å²

<r²>	194.400
(<r²>)^1/2	13.943

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-343.240864
Energy at 298.15K	-343.245731
HF Energy	-343.240864
Nuclear repulsion energy	267.937004

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 B3LYP/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'	3339	3212	0.00	132.29	0.16	0.28
2	A'	3310	3184	0.92	51.70	0.20	0.34
3	A'	3294	3169	1.52	84.23	0.67	0.80
4	A'	3015	2900	86.40	133.10	0.32	0.48
5	A'	1689	1624	201.80	97.65	0.35	0.52
6	A'	1626	1564	56.27	31.73	0.35	0.52
7	A'	1505	1448	101.72	173.75	0.33	0.50
8	A'	1442	1388	8.27	5.13	0.17	0.29
9	A'	1406	1353	17.13	22.74	0.48	0.65
10	A'	1289	1240	26.19	4.38	0.75	0.86
11	A'	1219	1172	6.32	0.84	0.69	0.81
12	A'	1177	1132	5.02	12.55	0.15	0.27
13	A'	1087	1046	17.85	9.45	0.58	0.74
14	A'	1058	1018	27.76	1.10	0.19	0.32
15	A'	947	911	8.41	9.43	0.15	0.26
16	A'	910	875	5.98	6.91	0.75	0.86
17	A'	762	733	71.22	2.88	0.64	0.78
18	A'	494	475	2.07	8.82	0.38	0.55
19	A'	206	198	7.58	0.45	0.52	0.69
20	A"	1027	988	0.36	7.75	0.75	0.86
21	A"	943	907	0.48	1.82	0.75	0.86
22	A"	877	844	10.55	0.44	0.75	0.86
23	A"	788	758	61.55	0.64	0.75	0.86
24	A"	642	618	0.07	0.75	0.75	0.86
25	A"	612	589	13.10	1.09	0.75	0.86
26	A"	269	259	16.95	2.13	0.75	0.86
27	A"	162	156	3.48	1.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17547.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 16880.3 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 B3LYP/6-31G

A	B	C
0.26982	0.06677	0.05353

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.264	-0.308
C2	1.047	-1.674
C3	-0.300	-1.936
C4	0.000	0.304
C5	-0.970	-0.673
C6	-0.032	1.749
O7	-1.085	2.414
H8	1.929	-2.292
H9	-0.759	-2.912
H10	-2.034	-0.495
H11	0.957	2.235

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3830	2.2574	1.4049	2.2644	2.4316	3.5958	2.0916	3.2973	3.3037	2.5621
C2	1.3830		1.3722	2.2384	2.2524	3.5892	4.6106	1.0759	2.1896	3.2993	3.9104
C3	2.2574	1.3722		2.2601	1.4301	3.6948	4.4200	2.2563	1.0784	2.2551	4.3564
C4	1.4049	2.2384	2.2601		1.3771	1.4452	2.3723	3.2337	3.3042	2.1852	2.1551
C5	2.2644	2.2524	1.4301	1.3771		2.5976	3.0888	3.3201	2.2487	1.0784	3.4888
C6	2.4316	3.5892	3.6948	1.4452	2.5976		1.2456	4.4911	4.7172	3.0072	1.1016
O7	3.5958	4.6106	4.4200	2.3723	3.0888	1.2456		5.5876	5.3353	3.0591	2.0497
H8	2.0916	1.0759	2.2563	3.2337	3.3201	4.4911	5.5876		2.7580	4.3508	4.6300
H9	3.2973	2.1896	1.0784	3.3042	2.2487	4.7172	5.3353	2.7580		2.7327	5.4254
H10	3.3037	3.2993	2.2551	2.1852	1.0784	3.0072	3.0591	4.3508	2.7327		4.0493
H11	2.5621	3.9104	4.3564	2.1551	3.4888	1.1016	2.0497	4.6300	5.4254	4.0493

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.036	O1	C2	H8	115.994
O1	C4	C5	108.959	O1	C4	C6	117.101
C2	O1	C4	106.810	C2	C3	C5	106.968
C2	C3	H9	126.215	C3	C2	H8	133.970
C3	C5	C4	107.227	C3	C5	H10	127.490
C4	C5	H10	125.282	C4	C6	O7	123.505
C4	C6	H11	114.934	C5	C3	H9	126.818
C5	C4	C6	133.939	O7	C6	H11	121.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.500
2	C	0.132
3	C	-0.184
4	C	0.202
5	C	-0.090
6	C	0.181
7	O	-0.398
8	H	0.183
9	H	0.162
10	H	0.182
11	H	0.131

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

	x	y	z	Total
	1.202	-3.761	0.000	3.948
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.321	4.282	0.000
y	4.282	-40.280	0.000
z	0.000	0.000	-40.731

Traceless
	x	y	z
x	1.185	4.282	0.000
y	4.282	-0.254	0.000
z	0.000	0.000	-0.931

Polar
3z²-r²	-1.862
x²-y²	0.959
xy	4.282
xz	0.000
yz	0.000

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

	x	y	z
x	8.554	-1.199	0.000
y	-1.199	12.275	0.000
z	0.000	0.000	2.929

<r²> (average value of r²) Å²

<r²>	196.658
(<r²>)^1/2	14.023

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)