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

	hartrees
Energy at 0K	-343.079858
Energy at 298.15K	-343.084767
HF Energy	-343.079858
Nuclear repulsion energy	273.049327

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/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'	3290	3290	0.05	159.67	0.11	0.20
2	A'	3272	3272	0.40	43.21	0.45	0.62
3	A'	3261	3261	0.82	79.91	0.67	0.80
4	A'	2921	2921	89.62	135.91	0.31	0.48
5	A'	1804	1804	388.03	169.60	0.32	0.49
6	A'	1623	1623	13.03	9.67	0.47	0.64
7	A'	1525	1525	45.52	117.07	0.23	0.37
8	A'	1450	1450	44.15	45.66	0.42	0.59
9	A'	1399	1399	0.06	24.08	0.12	0.21
10	A'	1323	1323	44.00	7.35	0.50	0.66
11	A'	1257	1257	2.29	12.63	0.32	0.48
12	A'	1214	1214	7.23	4.34	0.10	0.18
13	A'	1125	1125	11.04	14.56	0.18	0.31
14	A'	1046	1046	44.84	4.85	0.43	0.60
15	A'	964	964	17.06	7.22	0.07	0.13
16	A'	904	904	12.56	6.25	0.73	0.85
17	A'	775	775	65.47	1.31	0.70	0.82
18	A'	504	504	1.02	8.04	0.21	0.34
19	A'	202	202	6.12	0.92	0.66	0.80
20	A"	1016	1016	0.09	1.17	0.75	0.86
21	A"	916	916	1.21	0.70	0.75	0.86
22	A"	861	861	3.47	1.09	0.75	0.86
23	A"	787	787	68.90	1.47	0.75	0.86
24	A"	663	663	0.38	0.91	0.75	0.86
25	A"	613	613	7.98	0.13	0.75	0.86
26	A"	297	297	13.74	0.38	0.75	0.86
27	A"	135	135	1.42	1.14	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17573.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17573.3 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 PBE1PBE/6-311+G(3df,2p)

A	B	C
0.27595	0.07055	0.05619

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

Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.514	-0.891
C2	-0.520	-1.740
C3	-1.705	-1.072
C4	0.000	0.361
C5	-1.365	0.302
C6	0.889	1.506
O7	2.093	1.459
H8	-0.270	-2.788
H9	-2.688	-1.512
H10	-2.035	1.147
H11	0.344	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3380	2.2265	1.3535	2.2259	2.4256	2.8306	2.0534	3.2623	3.2635	3.3668
C2	1.3380		1.3601	2.1645	2.2098	3.5382	4.1301	1.0776	2.1805	3.2606	4.2992
C3	2.2265	1.3601		2.2274	1.4153	3.6570	4.5639	2.2365	1.0774	2.2442	4.0934
C4	1.3535	2.1645	2.2274		1.3667	1.4492	2.3632	3.1611	3.2767	2.1812	2.1383
C5	2.2259	2.2098	1.4153	1.3667		2.5557	3.6467	3.2782	2.2449	1.0785	2.7621
C6	2.4256	3.5382	3.6570	1.4492	2.5557		1.2049	4.4478	4.6802	2.9453	1.1092
O7	2.8306	4.1301	4.5639	2.3632	3.6467	1.2049		4.8603	5.6290	4.1391	2.0214
H8	2.0534	1.0776	2.2365	3.1611	3.2782	4.4478	4.8603		2.7342	4.3130	5.2957
H9	3.2623	2.1805	1.0774	3.2767	2.2449	4.6802	5.6290	2.7342		2.7386	5.0062
H10	3.2635	3.2606	2.2442	2.1812	1.0785	2.9453	4.1391	4.3130	2.7386		2.7219
H11	3.3668	4.2992	4.0934	2.1383	2.7621	1.1092	2.0214	5.2957	5.0062	2.7219

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.212	O1	C2	H8	116.012
O1	C4	C5	109.833	O1	C4	C6	119.837
C2	O1	C4	107.063	C2	C3	C5	105.519
C2	C3	H9	126.523	C3	C2	H8	132.776
C3	C5	C4	106.374	C3	C5	H10	127.773
C4	C5	H10	125.854	C4	C6	O7	125.599
C4	C6	H11	112.719	C5	C3	H9	127.959
C5	C4	C6	130.330	O7	C6	H11	121.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.736
2	C	0.250
3	C	-0.316
4	C	0.561
5	C	-0.219
6	C	0.606
7	O	-0.647
8	H	0.142
9	H	0.136
10	H	0.126
11	H	0.096

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

	x	y	z	Total
	-4.116	-1.241	0.000	4.299
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.228	-3.204	0.000
y	-3.204	-33.999	0.000
z	0.000	0.000	-41.308

Traceless
	x	y	z
x	-6.574	-3.204	0.000
y	-3.204	8.769	0.000
z	0.000	0.000	-2.195

Polar
3z²-r²	-4.390
x²-y²	-10.229
xy	-3.204
xz	0.000
yz	0.000

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

	x	y	z
x	11.864	2.151	0.000
y	2.151	11.899	0.000
z	0.000	0.000	5.877

<r²> (average value of r²) Å²

<r²>	189.442
(<r²>)^1/2	13.764

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.080535
Energy at 298.15K	-343.085412
HF Energy	-343.080535
Nuclear repulsion energy	272.234219

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/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'	3290	3290	0.15	169.13	0.11	0.19
2	A'	3279	3279	1.48	23.49	0.49	0.65
3	A'	3265	3265	0.53	81.42	0.74	0.85
4	A'	2935	2935	83.02	144.80	0.31	0.48
5	A'	1800	1800	320.82	134.14	0.35	0.52
6	A'	1630	1630	66.17	24.41	0.37	0.54
7	A'	1515	1515	117.38	207.45	0.24	0.39
8	A'	1458	1458	3.11	10.78	0.73	0.84
9	A'	1407	1407	12.30	28.82	0.36	0.53
10	A'	1278	1278	26.21	6.16	0.34	0.51
11	A'	1256	1256	1.29	4.66	0.43	0.60
12	A'	1201	1201	15.23	6.77	0.15	0.26
13	A'	1131	1131	25.42	18.18	0.17	0.29
14	A'	1040	1040	41.28	3.66	0.38	0.55
15	A'	977	977	6.90	8.22	0.11	0.20
16	A'	904	904	7.90	4.96	0.74	0.85
17	A'	761	761	75.63	2.99	0.57	0.72
18	A'	503	503	0.81	5.86	0.24	0.39
19	A'	205	205	6.91	0.35	0.26	0.42
20	A"	1022	1022	0.07	2.15	0.75	0.86
21	A"	924	924	1.36	0.86	0.75	0.86
22	A"	867	867	5.07	0.56	0.75	0.86
23	A"	786	786	64.40	1.86	0.75	0.86
24	A"	651	651	0.84	0.39	0.75	0.86
25	A"	615	615	10.21	0.17	0.75	0.86
26	A"	248	248	13.97	1.57	0.75	0.86
27	A"	157	157	2.90	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17551.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17551.8 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/6-311+G(3df,2p)

A	B	C
0.27745	0.06887	0.05517

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

Geometric Data calculated at PBE1PBE/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.234	-0.289
C2	1.051	-1.614
C3	-0.275	-1.923
C4	0.000	0.284
C5	-0.960	-0.685
C6	-0.052	1.733
O7	-1.077	2.370
H8	1.944	-2.217
H9	-0.700	-2.913
H10	-2.023	-0.509
H11	0.941	2.225

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3378	2.2234	1.3603	2.2292	2.3964	3.5225	2.0548	3.2591	3.2642	2.5309
C2	1.3378		1.3610	2.1700	2.2152	3.5246	4.5168	1.0775	2.1796	3.2667	3.8408
C3	2.2234	1.3610		2.2238	1.4143	3.6626	4.3668	2.2381	1.0776	2.2483	4.3221
C4	1.3603	2.1700	2.2238		1.3645	1.4500	2.3473	3.1679	3.2727	2.1731	2.1570
C5	2.2292	2.2152	1.4143	1.3645		2.5835	3.0575	3.2832	2.2426	1.0776	3.4764
C6	2.3964	3.5246	3.6626	1.4500	2.5835		1.2065	4.4260	4.6910	2.9855	1.1083
O7	3.5225	4.5168	4.3668	2.3473	3.0575	1.2065		5.4924	5.2961	3.0305	2.0234
H8	2.0548	1.0775	2.2381	3.1679	3.2832	4.4260	5.4924		2.7336	4.3192	4.5539
H9	3.2591	2.1796	1.0776	3.2727	2.2426	4.6910	5.2961	2.7336		2.7440	5.3934
H10	3.2642	3.2667	2.2483	2.1731	1.0776	2.9855	3.0305	4.3192	2.7440		4.0327
H11	2.5309	3.8408	4.3221	2.1570	3.4764	1.1083	2.0234	4.5539	5.3934	4.0327

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.940	O1	C2	H8	116.171
O1	C4	C5	109.796	O1	C4	C6	116.979
C2	O1	C4	107.072	C2	C3	C5	105.896
C2	C3	H9	126.320	C3	C2	H8	132.888
C3	C5	C4	106.295	C3	C5	H10	128.403
C4	C5	H10	125.301	C4	C6	O7	123.905
C4	C6	H11	114.280	C5	C3	H9	127.784
C5	C4	C6	133.225	O7	C6	H11	121.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.718
2	C	0.210
3	C	-0.263
4	C	0.417
5	C	-0.175
6	C	0.702
7	O	-0.697
8	H	0.144
9	H	0.135
10	H	0.138
11	H	0.107

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

	x	y	z	Total
	1.531	-3.355	0.000	3.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.619	4.234	0.000
y	4.234	-40.492	0.000
z	0.000	0.000	-41.260

Traceless
	x	y	z
x	2.256	4.234	0.000
y	4.234	-0.552	0.000
z	0.000	0.000	-1.705

Polar
3z²-r²	-3.409
x²-y²	1.872
xy	4.234
xz	0.000
yz	0.000

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

	x	y	z
x	9.833	-1.209	0.000
y	-1.209	13.843	0.000
z	0.000	0.000	5.829

<r²> (average value of r²) Å²

<r²>	191.737
(<r²>)^1/2	13.847

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/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: PBE1PBE/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)