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 HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-341.475470
Energy at 298.15K	-341.480676
HF Energy	-341.475470
Nuclear repulsion energy	274.933338

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 HF/6-311+G(3df,2p)

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'	3429	3116	0.40	116.25	0.13	0.24
2	A'	3406	3094	0.22	48.33	0.34	0.51
3	A'	3393	3083	2.35	70.14	0.67	0.80
4	A'	3121	2836	75.90	104.32	0.30	0.47
5	A'	1977	1796	480.71	185.42	0.31	0.47
6	A'	1760	1599	10.49	35.08	0.41	0.58
7	A'	1646	1495	54.24	164.87	0.19	0.31
8	A'	1552	1410	48.96	75.52	0.34	0.51
9	A'	1521	1382	1.49	23.49	0.08	0.16
10	A'	1394	1267	49.80	4.15	0.75	0.86
11	A'	1340	1218	18.04	23.86	0.35	0.51
12	A'	1283	1166	21.88	9.14	0.17	0.29
13	A'	1203	1093	6.32	16.84	0.36	0.53
14	A'	1093	994	37.32	17.62	0.51	0.68
15	A'	1032	938	26.81	4.56	0.04	0.08
16	A'	971	882	15.78	8.19	0.69	0.82
17	A'	822	747	84.78	2.06	0.71	0.83
18	A'	533	485	1.44	5.20	0.16	0.27
19	A'	222	202	8.36	0.95	0.67	0.80
20	A"	1133	1029	0.11	2.70	0.75	0.86
21	A"	1030	936	1.78	3.10	0.75	0.86
22	A"	974	885	5.42	1.89	0.75	0.86
23	A"	872	792	75.78	1.55	0.75	0.86
24	A"	707	642	0.91	2.24	0.75	0.86
25	A"	654	594	10.94	0.47	0.75	0.86
26	A"	310	282	19.31	0.44	0.75	0.86
27	A"	142	129	2.90	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18759.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17045.2 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 HF/6-311+G(3df,2p)

A	B	C
0.28136	0.07113	0.05678

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.494	-0.892
C2	-0.538	-1.727
C3	-1.704	-1.063
C4	0.000	0.353
C5	-1.344	0.321
C6	0.909	1.499
O7	2.088	1.433
H8	-0.307	-2.769
H9	-2.683	-1.489
H10	-1.997	1.167
H11	0.389	2.461

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3273	2.2051	1.3400	2.2030	2.4268	2.8184	2.0405	3.2329	3.2326	3.3547
C2	1.3273		1.3419	2.1484	2.2011	3.5352	4.1080	1.0673	2.1585	3.2413	4.2889
C3	2.2051	1.3419		2.2159	1.4303	3.6595	4.5397	2.2048	1.0674	2.2498	4.0987
C4	1.3400	2.1484	2.2159		1.3448	1.4623	2.3505	3.1371	3.2544	2.1567	2.1431
C5	2.2030	2.2011	1.4303	1.3448		2.5425	3.6080	3.2595	2.2510	1.0687	2.7537
C6	2.4268	3.5352	3.6595	1.4623	2.5425		1.1813	4.4374	4.6719	2.9248	1.0935
O7	2.8184	4.1080	4.5397	2.3505	3.6080	1.1813		4.8358	5.5944	4.0940	1.9865
H8	2.0405	1.0673	2.2048	3.1371	3.2595	4.4374	4.8358		2.6991	4.2838	5.2757
H9	3.2329	2.1585	1.0674	3.2544	2.2510	4.6719	5.5944	2.6991		2.7432	5.0035
H10	3.2326	3.2413	2.2498	2.1567	1.0687	2.9248	4.0940	4.2838	2.7432		2.7140
H11	3.3547	4.2889	4.0987	2.1431	2.7537	1.0935	1.9865	5.2757	5.0035	2.7140

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.405	O1	C2	H8	116.465
O1	C4	C5	110.280	O1	C4	C6	119.924
C2	O1	C4	107.309	C2	C3	C5	105.073
C2	C3	H9	126.876	C3	C2	H8	132.131
C3	C5	C4	105.933	C3	C5	H10	127.794
C4	C5	H10	126.273	C4	C6	O7	125.191
C4	C6	H11	113.181	C5	C3	H9	128.051
C5	C4	C6	129.796	O7	C6	H11	121.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.898
2	C	0.329
3	C	-0.395
4	C	0.553
5	C	-0.242
6	C	0.810
7	O	-0.744
8	H	0.161
9	H	0.157
10	H	0.147
11	H	0.121

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

	x	y	z	Total
	-4.265	-0.802	0.000	4.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.092	-3.298	0.000
y	-3.298	-33.508	0.000
z	0.000	0.000	-41.745

Traceless
	x	y	z
x	-7.465	-3.298	0.000
y	-3.298	9.910	0.000
z	0.000	0.000	-2.445

Polar
3z²-r²	-4.890
x²-y²	-11.584
xy	-3.298
xz	0.000
yz	0.000

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

	x	y	z
x	11.086	1.593	0.000
y	1.593	10.477	0.000
z	0.000	0.000	5.798

<r²> (average value of r²) Å²

<r²>	187.890
(<r²>)^1/2	13.707

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-341.475911
Energy at 298.15K	-341.481061
HF Energy	-341.475911
Nuclear repulsion energy	274.026032

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 HF/6-311+G(3df,2p)

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'	3429	3115	0.52	122.46	0.13	0.24
2	A'	3415	3103	0.20	31.25	0.28	0.44
3	A'	3398	3088	1.59	71.74	0.71	0.83
4	A'	3134	2847	74.93	118.06	0.29	0.45
5	A'	1972	1792	394.09	122.63	0.34	0.50
6	A'	1769	1608	59.65	57.35	0.39	0.56
7	A'	1634	1484	114.44	281.48	0.20	0.34
8	A'	1566	1423	13.91	23.13	0.53	0.69
9	A'	1512	1374	13.36	33.61	0.34	0.51
10	A'	1366	1241	22.26	6.80	0.56	0.72
11	A'	1326	1204	18.46	6.73	0.20	0.33
12	A'	1266	1151	31.10	16.29	0.09	0.16
13	A'	1203	1093	23.48	19.74	0.49	0.66
14	A'	1091	991	30.29	19.80	0.46	0.63
15	A'	1047	951	17.60	5.72	0.16	0.28
16	A'	970	882	11.32	6.38	0.74	0.85
17	A'	811	737	110.14	3.35	0.69	0.82
18	A'	528	479	1.31	3.32	0.20	0.33
19	A'	225	204	7.73	0.41	0.28	0.43
20	A"	1137	1033	0.19	3.88	0.75	0.86
21	A"	1031	937	2.18	3.63	0.75	0.86
22	A"	984	894	4.91	1.38	0.75	0.86
23	A"	874	794	72.75	1.78	0.75	0.86
24	A"	693	630	1.49	1.62	0.75	0.86
25	A"	654	595	13.12	0.51	0.75	0.86
26	A"	255	231	16.13	1.45	0.75	0.86
27	A"	154	140	7.52	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18721.4 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 17010.2 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 HF/6-311+G(3df,2p)

A	B	C
0.28419	0.06924	0.05567

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.215	-0.307
C2	1.024	-1.621
C3	-0.285	-1.919
C4	0.000	0.274
C5	-0.963	-0.661
C6	-0.036	1.739
O7	-1.035	2.372
H8	1.899	-2.232
H9	-0.716	-2.896
H10	-2.014	-0.475
H11	0.948	2.216

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3280	2.2024	1.3473	2.2069	2.3983	3.4987	2.0425	3.2301	3.2341	2.5369
C2	1.3280		1.3421	2.1541	2.2066	3.5231	4.4925	1.0672	2.1569	3.2470	3.8376
C3	2.2024	1.3421		2.2120	1.4297	3.6668	4.3564	2.2059	1.0676	2.2533	4.3149
C4	1.3473	2.1541	2.2120		1.3421	1.4652	2.3391	3.1442	3.2501	2.1491	2.1604
C5	2.2069	2.2066	1.4297	1.3421		2.5725	3.0335	3.2647	2.2490	1.0676	3.4531
C6	2.3983	3.5231	3.6668	1.4652	2.5725		1.1827	4.4170	4.6847	2.9692	1.0929
O7	3.4987	4.4925	4.3564	2.3391	3.0335	1.1827		5.4591	5.2777	3.0107	1.9886
H8	2.0425	1.0672	2.2059	3.1442	3.2647	4.4170	5.4591		2.6979	4.2894	4.5481
H9	3.2301	2.1569	1.0676	3.2501	2.2490	4.6847	5.2777	2.6979		2.7472	5.3757
H10	3.2341	3.2470	2.2533	2.1491	1.0676	2.9692	3.0107	4.2894	2.7472		4.0016
H11	2.5369	3.8376	4.3149	2.1604	3.4531	1.0929	1.9886	4.5481	5.3757	4.0016

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.144	O1	C2	H8	116.608
O1	C4	C5	110.290	O1	C4	C6	116.958
C2	O1	C4	107.254	C2	C3	C5	105.470
C2	C3	H9	126.662	C3	C2	H8	132.247
C3	C5	C4	105.841	C3	C5	H10	128.327
C4	C5	H10	125.832	C4	C6	O7	123.761
C4	C6	H11	114.462	C5	C3	H9	127.868
C5	C4	C6	132.752	O7	C6	H11	121.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.886
2	C	0.276
3	C	-0.337
4	C	0.434
5	C	-0.162
6	C	0.860
7	O	-0.797
8	H	0.163
9	H	0.156
10	H	0.160
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
	1.560	-3.136	0.000	3.502
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.826	4.797	0.000
y	4.797	-40.826	0.000
z	0.000	0.000	-41.676

Traceless
	x	y	z
x	2.424	4.797	0.000
y	4.797	-0.575	0.000
z	0.000	0.000	-1.849

Polar
3z²-r²	-3.699
x²-y²	2.000
xy	4.797
xz	0.000
yz	0.000

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

	x	y	z
x	9.238	-0.840	0.000
y	-0.840	12.119	0.000
z	0.000	0.000	5.740

<r²> (average value of r²) Å²

<r²>	190.418
(<r²>)^1/2	13.799

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)