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/6-31G**

	hartrees
Energy at 0K	-342.962588
Energy at 298.15K	-342.967466
HF Energy	-342.962588
Nuclear repulsion energy	272.220637

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/6-31G**

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'	3326	3170	0.20	142.01	0.13	0.23
2	A'	3305	3150	0.11	56.06	0.38	0.55
3	A'	3293	3138	1.02	78.14	0.68	0.81
4	A'	2955	2816	110.37	123.40	0.32	0.49
5	A'	1831	1745	312.99	124.25	0.32	0.49
6	A'	1644	1567	7.89	8.00	0.45	0.62
7	A'	1542	1470	51.30	95.05	0.33	0.50
8	A'	1466	1397	40.18	39.83	0.42	0.59
9	A'	1417	1350	0.26	13.38	0.11	0.21
10	A'	1339	1276	45.29	6.62	0.34	0.50
11	A'	1272	1212	3.91	9.98	0.50	0.66
12	A'	1228	1171	6.76	3.18	0.12	0.22
13	A'	1134	1081	11.02	10.45	0.35	0.52
14	A'	1058	1008	41.40	3.51	0.36	0.53
15	A'	968	923	18.44	5.91	0.12	0.21
16	A'	903	860	11.16	7.17	0.74	0.85
17	A'	776	740	64.00	1.51	0.67	0.80
18	A'	506	482	1.12	7.69	0.33	0.49
19	A'	199	190	5.55	0.92	0.67	0.80
20	A"	1016	968	0.00	6.13	0.75	0.86
21	A"	900	858	1.17	1.16	0.75	0.86
22	A"	845	806	5.79	0.24	0.75	0.86
23	A"	785	748	59.13	0.68	0.75	0.86
24	A"	662	631	1.75	3.10	0.75	0.86
25	A"	613	584	7.24	0.19	0.75	0.86
26	A"	294	280	11.47	0.62	0.75	0.86
27	A"	138	132	1.40	1.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17705.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 16875.5 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 PBE1PBE/6-31G**

A	B	C
0.27347	0.07033	0.05595

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.894
C2	-0.544	-1.734
C3	-1.726	-1.051
C4	0.000	0.368
C5	-1.371	0.323
C6	0.914	1.497
O7	2.124	1.417
H8	-0.301	-2.786
H9	-2.718	-1.479
H10	-2.036	1.176
H11	0.391	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3423	2.2350	1.3592	2.2348	2.4262	2.8226	2.0563	3.2745	3.2763	3.3736
C2	1.3423		1.3652	2.1711	2.2164	3.5444	4.1284	1.0803	2.1894	3.2699	4.3137
C3	2.2350	1.3652		2.2342	1.4184	3.6688	4.5728	2.2455	1.0808	2.2481	4.1145
C4	1.3592	2.1711	2.2342		1.3716	1.4525	2.3688	3.1690	3.2863	2.1902	2.1452
C5	2.2348	2.2164	1.4184	1.3716		2.5691	3.6621	3.2879	2.2495	1.0818	2.7835
C6	2.4262	3.5444	3.6688	1.4525	2.5691		1.2124	4.4525	4.6956	2.9673	1.1113
O7	2.8226	4.1284	4.5728	2.3688	3.6621	1.2124		4.8529	5.6420	4.1667	2.0316
H8	2.0563	1.0803	2.2455	3.1690	3.2879	4.4525	4.8529		2.7481	4.3254	5.3093
H9	3.2745	2.1894	1.0808	3.2863	2.2495	4.6956	5.6420	2.7481		2.7410	5.0319
H10	3.2763	3.2699	2.2481	2.1902	1.0818	2.9673	4.1667	4.3254	2.7410		2.7539
H11	3.3736	4.3137	4.1145	2.1452	2.7835	1.1113	2.0316	5.3093	5.0319	2.7539

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.268	O1	C2	H8	115.740
O1	C4	C5	109.847	O1	C4	C6	119.248
C2	O1	C4	106.962	C2	C3	C5	105.524
C2	C3	H9	126.648	C3	C2	H8	132.991
C3	C5	C4	106.398	C3	C5	H10	127.576
C4	C5	H10	126.026	C4	C6	O7	125.220
C4	C6	H11	112.922	C5	C3	H9	127.827
C5	C4	C6	130.905	O7	C6	H11	121.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.413
2	C	0.089
3	C	-0.238
4	C	0.264
5	C	-0.213
6	C	0.179
7	O	-0.408
8	H	0.207
9	H	0.195
10	H	0.200
11	H	0.138

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

	x	y	z	Total
	-3.964	-1.151	0.000	4.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.053	-2.773	0.000
y	-2.773	-33.055	0.000
z	0.000	0.000	-40.469

Traceless
	x	y	z
x	-6.291	-2.773	0.000
y	-2.773	8.706	0.000
z	0.000	0.000	-2.415

Polar
3z²-r²	-4.829
x²-y²	-9.998
xy	-2.773
xz	0.000
yz	0.000

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

	x	y	z
x	10.441	1.901	0.000
y	1.901	10.236	0.000
z	0.000	0.000	3.331

<r²> (average value of r²) Å²

<r²>	189.572
(<r²>)^1/2	13.769

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-342.964118
Energy at 298.15K	-342.968979
HF Energy	-342.964118
Nuclear repulsion energy	271.391533

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/6-31G**

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'	3326	3170	0.36	152.86	0.13	0.23
2	A'	3314	3159	0.47	28.48	0.35	0.52
3	A'	3298	3143	0.73	86.85	0.72	0.83
4	A'	2975	2835	104.13	133.83	0.32	0.49
5	A'	1825	1739	261.39	96.48	0.35	0.51
6	A'	1651	1574	54.03	22.07	0.36	0.53
7	A'	1534	1462	117.63	160.50	0.31	0.48
8	A'	1475	1406	2.88	11.00	0.71	0.83
9	A'	1425	1358	13.64	20.67	0.39	0.56
10	A'	1290	1229	29.43	4.93	0.31	0.47
11	A'	1277	1217	0.44	4.11	0.53	0.69
12	A'	1212	1156	12.88	2.80	0.13	0.23
13	A'	1139	1086	23.11	13.79	0.32	0.48
14	A'	1050	1001	39.26	1.83	0.22	0.36
15	A'	982	936	6.69	6.27	0.16	0.28
16	A'	902	860	7.45	6.25	0.75	0.86
17	A'	762	727	72.09	2.84	0.61	0.76
18	A'	503	479	1.07	6.23	0.37	0.54
19	A'	202	192	6.68	0.30	0.42	0.59
20	A"	1024	976	0.10	7.43	0.75	0.86
21	A"	908	866	1.60	1.52	0.75	0.86
22	A"	852	812	7.70	0.45	0.75	0.86
23	A"	783	746	54.50	0.68	0.75	0.86
24	A"	652	621	1.75	1.45	0.75	0.86
25	A"	614	585	10.11	0.49	0.75	0.86
26	A"	254	242	12.51	1.63	0.75	0.86
27	A"	162	155	2.63	1.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17694.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 16864.8 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/6-31G**

A	B	C
0.27474	0.06864	0.05492

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.258
C2	1.094	-1.593
C3	-0.229	-1.932
C4	0.000	0.287
C5	-0.942	-0.707
C6	-0.096	1.737
O7	-1.151	2.338
H8	2.005	-2.173
H9	-0.635	-2.933
H10	-2.012	-0.553
H11	0.882	2.261

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3432	2.2330	1.3642	2.2379	2.4069	3.5366	2.0584	3.2723	3.2757	2.5462
C2	1.3432		1.3659	2.1754	2.2212	3.5359	4.5269	1.0802	2.1881	3.2759	3.8595
C3	2.2330	1.3659		2.2308	1.4177	3.6709	4.3683	2.2470	1.0810	2.2540	4.3374
C4	1.3642	2.1754	2.2308		1.3698	1.4526	2.3516	3.1744	3.2828	2.1808	2.1619
C5	2.2379	2.2212	1.4177	1.3698		2.5860	3.0520	3.2924	2.2480	1.0808	3.4838
C6	2.4069	3.5359	3.6709	1.4526	2.5860		1.2143	4.4391	4.7013	2.9862	1.1099
O7	3.5366	4.5269	4.3683	2.3516	3.0520	1.2143		5.5059	5.2968	3.0171	2.0347
H8	2.0584	1.0802	2.2470	3.1744	3.2924	4.4391	5.5059		2.7472	4.3318	4.5744
H9	3.2723	2.1881	1.0810	3.2828	2.2480	4.7013	5.2968	2.7472		2.7500	5.4115
H10	3.2757	3.2759	2.2540	2.1808	1.0808	2.9862	3.0171	4.3318	2.7500		4.0373
H11	2.5462	3.8595	4.3374	2.1619	3.4838	1.1099	2.0347	4.5744	5.4115	4.0373

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.027	O1	C2	H8	115.866
O1	C4	C5	109.880	O1	C4	C6	117.376
C2	O1	C4	106.933	C2	C3	C5	105.855
C2	C3	H9	126.432	C3	C2	H8	133.107
C3	C5	C4	106.305	C3	C5	H10	128.380
C4	C5	H10	125.315	C4	C6	O7	123.470
C4	C6	H11	114.394	C5	C3	H9	127.713
C5	C4	C6	132.744	O7	C6	H11	122.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.433
2	C	0.083
3	C	-0.236
4	C	0.256
5	C	-0.193
6	C	0.175
7	O	-0.412
8	H	0.206
9	H	0.195
10	H	0.212
11	H	0.147

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

	x	y	z	Total
	1.512	-3.238	0.000	3.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.894	3.765	0.000
y	3.765	-39.084	0.000
z	0.000	0.000	-40.436

Traceless
	x	y	z
x	1.866	3.765	0.000
y	3.765	0.081	0.000
z	0.000	0.000	-1.947

Polar
3z²-r²	-3.894
x²-y²	1.190
xy	3.765
xz	0.000
yz	0.000

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

	x	y	z
x	8.595	-1.133	0.000
y	-1.133	12.042	0.000
z	0.000	0.000	3.330

<r²> (average value of r²) Å²

<r²>	191.897
(<r²>)^1/2	13.853

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)