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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-338.567981
Energy at 298.15K	-338.572400
HF Energy	-338.567981
Nuclear repulsion energy	266.283028

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 PBE1PBE/STO-3G

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'	3579	3157	27.60	86.05	0.12	0.22
2	A'	3557	3138	22.42	23.96	0.75	0.86
3	A'	3538	3121	18.70	55.50	0.62	0.77
4	A'	3247	2864	31.50	55.03	0.41	0.58
5	A'	1839	1622	70.85	76.48	0.28	0.43
6	A'	1727	1523	0.83	0.89	0.59	0.74
7	A'	1605	1415	28.94	63.71	0.36	0.52
8	A'	1534	1354	38.22	67.75	0.42	0.59
9	A'	1468	1295	2.19	10.23	0.21	0.34
10	A'	1401	1236	26.48	4.66	0.40	0.57
11	A'	1334	1177	20.85	12.47	0.34	0.51
12	A'	1241	1095	2.71	3.11	0.51	0.68
13	A'	1181	1042	4.11	9.17	0.46	0.63
14	A'	1110	979	17.07	4.76	0.47	0.64
15	A'	987	870	5.57	4.78	0.10	0.18
16	A'	934	824	4.19	5.89	0.70	0.82
17	A'	771	680	40.67	1.61	0.69	0.82
18	A'	505	446	0.99	4.28	0.36	0.53
19	A'	184	162	1.72	0.90	0.65	0.78
20	A"	978	863	1.61	5.30	0.75	0.86
21	A"	955	842	0.01	0.62	0.75	0.86
22	A"	884	780	3.03	0.90	0.75	0.86
23	A"	801	707	27.96	1.11	0.75	0.86
24	A"	647	570	0.75	0.49	0.75	0.86
25	A"	627	553	0.86	1.32	0.75	0.86
26	A"	269	237	4.81	0.52	0.75	0.86
27	A"	127	112	0.85	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18513.5 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 16330.8 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 PBE1PBE/STO-3G

A	B	C
0.26298	0.06704	0.05342

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.494	-0.941
C2	-0.637	-1.750
C3	-1.791	-1.004
C4	0.000	0.376
C5	-1.383	0.366
C6	0.984	1.503
O7	2.230	1.382
H8	-0.454	-2.830
H9	-2.812	-1.387
H10	-2.030	1.245
H11	0.466	2.499

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3905	2.2855	1.4070	2.2874	2.4935	2.9002	2.1131	3.3354	3.3390	3.4402
C2	1.3905		1.3742	2.2200	2.2445	3.6356	4.2463	1.0948	2.2047	3.3036	4.3900
C3	2.2855	1.3742		2.2610	1.4300	3.7403	4.6754	2.2629	1.0903	2.2620	4.1667
C4	1.4070	2.2200	2.2610		1.3830	1.4966	2.4462	3.2380	3.3189	2.2080	2.1731
C5	2.2874	2.2445	1.4300	1.3830		2.6262	3.7528	3.3286	2.2620	1.0912	2.8220
C6	2.4935	3.6356	3.7403	1.4966	2.6262		1.2515	4.5659	4.7714	3.0252	1.1224
O7	2.9002	4.2463	4.6754	2.4462	3.7528	1.2515		4.9942	5.7520	4.2619	2.0881
H8	2.1131	1.0948	2.2629	3.2380	3.3286	4.5659	4.9942		2.7640	4.3692	5.4074
H9	3.3354	2.2047	1.0903	3.3189	2.2620	4.7714	5.7520	2.7640		2.7461	5.0834
H10	3.3390	3.3036	2.2620	2.2080	1.0912	3.0252	4.2619	4.3692	2.7461		2.7925
H11	3.4402	4.3900	4.1667	2.1731	2.8220	1.1224	2.0881	5.4074	5.0834	2.7925

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.516	O1	C2	H8	115.961
O1	C4	C5	110.143	O1	C4	C6	118.330
C2	O1	C4	105.041	C2	C3	C5	106.324
C2	C3	H9	126.531	C3	C2	H8	132.524
C3	C5	C4	106.977	C3	C5	H10	127.066
C4	C5	H10	125.957	C4	C6	O7	125.547
C4	C6	H11	111.345	C5	C3	H9	127.145
C5	C4	C6	131.527	O7	C6	H11	123.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.111
2	C	0.006
3	C	-0.118
4	C	0.053
5	C	-0.109
6	C	0.068
7	O	-0.163
8	H	0.108
9	H	0.098
10	H	0.098
11	H	0.071

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

	x	y	z	Total
	-2.303	-0.472	0.000	2.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.397	-1.384	0.000
y	-1.384	-32.045	0.000
z	0.000	0.000	-36.830

Traceless
	x	y	z
x	-4.960	-1.384	0.000
y	-1.384	6.069	0.000
z	0.000	0.000	-1.109

Polar
3z²-r²	-2.218
x²-y²	-7.352
xy	-1.384
xz	0.000
yz	0.000

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

	x	y	z
x	7.136	1.500	0.000
y	1.500	6.725	0.000
z	0.000	0.000	1.071

<r²> (average value of r²) Å²

<r²>	195.430
(<r²>)^1/2	13.980

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-338.568551
Energy at 298.15K	-338.572968
HF Energy	-338.568551
Nuclear repulsion energy	265.466934

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 PBE1PBE/STO-3G

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'	3579	3157	26.74	83.50	0.12	0.21
2	A'	3559	3140	22.95	23.00	0.73	0.84
3	A'	3538	3121	21.11	55.43	0.62	0.77
4	A'	3246	2863	32.05	57.79	0.40	0.58
5	A'	1838	1621	48.87	51.48	0.28	0.44
6	A'	1732	1528	13.12	7.26	0.31	0.47
7	A'	1599	1410	71.16	110.52	0.31	0.48
8	A'	1540	1358	24.70	57.96	0.46	0.63
9	A'	1480	1306	18.60	10.41	0.62	0.77
10	A'	1374	1212	3.38	3.21	0.67	0.80
11	A'	1328	1171	23.22	6.57	0.16	0.27
12	A'	1228	1083	1.88	2.12	0.47	0.64
13	A'	1185	1046	9.60	11.15	0.45	0.62
14	A'	1103	973	13.49	2.92	0.32	0.49
15	A'	1005	887	3.82	4.81	0.13	0.23
16	A'	934	824	2.70	5.43	0.73	0.85
17	A'	765	675	45.71	2.60	0.72	0.84
18	A'	496	437	0.41	4.12	0.38	0.55
19	A'	190	168	2.04	0.30	0.46	0.63
20	A"	980	865	1.82	4.74	0.75	0.86
21	A"	957	844	0.01	0.73	0.75	0.86
22	A"	890	785	3.46	1.58	0.75	0.86
23	A"	800	706	27.44	1.16	0.75	0.86
24	A"	647	571	1.33	0.14	0.75	0.86
25	A"	622	549	0.94	1.16	0.75	0.86
26	A"	250	221	5.40	1.31	0.75	0.86
27	A"	141	124	1.79	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18502.6 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 16321.2 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 PBE1PBE/STO-3G

A	B	C
0.26508	0.06515	0.05230

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.287	-0.288
C2	1.073	-1.662
C3	-0.268	-1.962
C4	0.000	0.283
C5	-0.962	-0.710
C6	-0.071	1.778
O7	-1.136	2.435
H8	1.971	-2.288
H9	-0.710	-2.959
H10	-2.041	-0.552
H11	0.946	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3905	2.2848	1.4077	2.2878	2.4722	3.6449	2.1135	3.3347	3.3387	2.5655
C2	1.3905		1.3740	2.2208	2.2458	3.6250	4.6543	1.0948	2.2044	3.3059	3.9187
C3	2.2848	1.3740		2.2605	1.4307	3.7451	4.4816	2.2627	1.0904	2.2653	4.3878
C4	1.4077	2.2208	2.2605		1.3824	1.4970	2.4337	3.2390	3.3184	2.2055	2.1870
C5	2.2878	2.2458	1.4307	1.3824		2.6431	3.1501	3.3298	2.2624	1.0914	3.5256
C6	2.4722	3.6250	3.7451	1.4970	2.6431		1.2516	4.5496	4.7798	3.0516	1.1228
O7	3.6449	4.6543	4.4816	2.4337	3.1501	1.2516		5.6531	5.4105	3.1210	2.0898
H8	2.1135	1.0948	2.2627	3.2390	3.3298	4.5496	5.6531		2.7635	4.3716	4.6567
H9	3.3347	2.2044	1.0904	3.3184	2.2624	4.7798	5.4105	2.7635		2.7506	5.4701
H10	3.3387	3.3059	2.2653	2.2055	1.0914	3.0516	3.1210	4.3716	2.7506		4.0988
H11	2.5655	3.9187	4.3878	2.1870	3.5256	1.1228	2.0898	4.6567	5.4701	4.0988

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.471	O1	C2	H8	116.003
O1	C4	C5	110.161	O1	C4	C6	116.631
C2	O1	C4	105.053	C2	C3	C5	106.380
C2	C3	H9	126.501	C3	C2	H8	132.526
C3	C5	C4	106.934	C3	C5	H10	127.336
C4	C5	H10	125.730	C4	C6	O7	124.370
C4	C6	H11	112.407	C5	C3	H9	127.118
C5	C4	C6	133.208	O7	C6	H11	123.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.119
2	C	0.004
3	C	-0.117
4	C	0.053
5	C	-0.105
6	C	0.067
7	O	-0.165
8	H	0.107
9	H	0.098
10	H	0.104
11	H	0.074

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

	x	y	z	Total
	0.991	-1.809	0.000	2.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.656	2.157	0.000
y	2.157	-36.352	0.000
z	0.000	0.000	-36.823

Traceless
	x	y	z
x	0.932	2.157	0.000
y	2.157	-0.112	0.000
z	0.000	0.000	-0.819

Polar
3z²-r²	-1.639
x²-y²	0.696
xy	2.157
xz	0.000
yz	0.000

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

	x	y	z
x	5.548	-0.971	0.000
y	-0.971	8.266	0.000
z	0.000	0.000	1.068

<r²> (average value of r²) Å²

<r²>	198.208
(<r²>)^1/2	14.079

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)