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 TPSSh/cc-pVQZ

	hartrees
Energy at 0K	-343.513839
Energy at 298.15K	-343.518687
HF Energy	-343.513839
Nuclear repulsion energy	271.798241

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 TPSSh/cc-pVQZ

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'	3268	3268	0.15	165.60	0.12	0.22
2	A'	3248	3248	0.32	63.50	0.33	0.49
3	A'	3236	3236	1.49	84.35	0.71	0.83
4	A'	2893	2893	103.67	153.51	0.31	0.47
5	A'	1743	1743	347.74	141.73	0.33	0.50
6	A'	1594	1594	8.21	4.42	0.59	0.74
7	A'	1502	1502	41.61	85.29	0.27	0.42
8	A'	1430	1430	41.55	46.93	0.40	0.57
9	A'	1395	1395	0.94	26.32	0.12	0.22
10	A'	1286	1286	48.43	6.58	0.50	0.66
11	A'	1247	1247	0.80	10.64	0.25	0.40
12	A'	1186	1186	5.84	4.33	0.11	0.20
13	A'	1109	1109	7.60	13.12	0.20	0.33
14	A'	1044	1044	43.63	3.60	0.44	0.61
15	A'	938	938	17.77	8.36	0.08	0.16
16	A'	892	892	11.30	6.32	0.73	0.84
17	A'	762	762	63.48	1.67	0.63	0.78
18	A'	497	497	0.84	8.97	0.25	0.40
19	A'	197	197	5.60	0.93	0.66	0.79
20	A"	1003	1003	0.12	1.70	0.75	0.86
21	A"	903	903	0.91	0.69	0.75	0.86
22	A"	848	848	4.33	0.27	0.75	0.86
23	A"	784	784	62.65	0.32	0.75	0.86
24	A"	652	652	0.21	1.23	0.75	0.86
25	A"	606	606	7.14	0.18	0.75	0.86
26	A"	296	296	12.41	0.46	0.75	0.86
27	A"	135	135	1.26	1.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17346.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17346.2 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 TPSSh/cc-pVQZ

A	B	C
0.27331	0.06995	0.05569

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

Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.898
C2	-0.533	-1.747
C3	-1.716	-1.068
C4	0.000	0.368
C5	-1.370	0.307
C6	0.897	1.508
O7	2.109	1.455
H8	-0.285	-2.794
H9	-2.702	-1.501
H10	-2.039	1.152
H11	0.358	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3491	2.2382	1.3673	2.2382	2.4365	2.8417	2.0585	3.2738	3.2758	3.3784
C2	1.3491		1.3639	2.1813	2.2182	3.5556	4.1511	1.0764	2.1831	3.2672	4.3166
C3	2.2382	1.3639		2.2380	1.4181	3.6700	4.5824	2.2420	1.0769	2.2441	4.1074
C4	1.3673	2.1813	2.2380		1.3718	1.4508	2.3726	3.1756	3.2858	2.1846	2.1386
C5	2.2382	2.2182	1.4181	1.3718		2.5663	3.6641	3.2859	2.2457	1.0778	2.7743
C6	2.4365	3.5556	3.6700	1.4508	2.5663		1.2132	4.4623	4.6919	2.9578	1.1081
O7	2.8417	4.1511	4.5824	2.3726	3.6641	1.2132		4.8773	5.6469	4.1593	2.0272
H8	2.0585	1.0764	2.2420	3.1756	3.2859	4.4623	4.8773		2.7411	4.3190	5.3102
H9	3.2738	2.1831	1.0769	3.2858	2.2457	4.6919	5.6469	2.7411		2.7353	5.0191
H10	3.2758	3.2672	2.2441	2.1846	1.0778	2.9578	4.1593	4.3190	2.7353		2.7390
H11	3.3784	4.3166	4.1074	2.1386	2.7743	1.1081	2.0272	5.3102	5.0191	2.7390

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.172	O1	C2	H8	115.687
O1	C4	C5	109.597	O1	C4	C6	119.639
C2	O1	C4	106.836	C2	C3	C5	105.732
C2	C3	H9	126.457	C3	C2	H8	133.140
C3	C5	C4	106.663	C3	C5	H10	127.557
C4	C5	H10	125.779	C4	C6	O7	125.670
C4	C6	H11	112.704	C5	C3	H9	127.811
C5	C4	C6	130.764	O7	C6	H11	121.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.160
2	C	-0.103
3	C	-0.240
4	C	0.145
5	C	-0.289
6	C	0.092
7	O	-0.302
8	H	0.280
9	H	0.232
10	H	0.224
11	H	0.122

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

	x	y	z	Total
	-4.083	-1.290	0.000	4.281
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.810	2.207	0.000
y	2.207	11.901	0.000
z	0.000	0.000	5.424

<r²> (average value of r²) Å²

<r²>	190.735
(<r²>)^1/2	13.811

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/cc-pVQZ

	hartrees
Energy at 0K	-343.514765
Energy at 298.15K	-343.519588
HF Energy	-343.514765
Nuclear repulsion energy	270.968799

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 TPSSh/cc-pVQZ

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'	3268	3268	0.26	175.82	0.12	0.22
2	A'	3256	3256	0.27	36.00	0.33	0.50
3	A'	3240	3240	1.16	91.90	0.70	0.82
4	A'	2911	2911	94.82	160.83	0.31	0.47
5	A'	1737	1737	279.05	107.31	0.36	0.53
6	A'	1601	1601	62.25	17.39	0.37	0.54
7	A'	1490	1490	119.12	173.78	0.26	0.41
8	A'	1443	1443	1.48	6.15	0.74	0.85
9	A'	1399	1399	14.64	35.46	0.36	0.53
10	A'	1271	1271	25.29	4.91	0.33	0.50
11	A'	1210	1210	3.45	2.15	0.34	0.51
12	A'	1178	1178	11.56	8.41	0.10	0.18
13	A'	1113	1113	22.23	15.51	0.22	0.36
14	A'	1038	1038	39.20	2.36	0.38	0.55
15	A'	955	955	7.69	9.26	0.12	0.21
16	A'	893	893	6.64	5.51	0.74	0.85
17	A'	752	752	73.24	2.98	0.57	0.73
18	A'	493	493	0.65	7.05	0.28	0.44
19	A'	200	200	6.74	0.33	0.34	0.51
20	A"	1011	1011	0.10	2.57	0.75	0.86
21	A"	911	911	1.23	0.79	0.75	0.86
22	A"	854	854	6.64	0.06	0.75	0.86
23	A"	781	781	57.88	0.55	0.75	0.86
24	A"	640	640	0.34	0.40	0.75	0.86
25	A"	608	608	9.54	0.30	0.75	0.86
26	A"	251	251	12.76	1.63	0.75	0.86
27	A"	158	158	2.40	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17331.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17331.3 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 TPSSh/cc-pVQZ

A	B	C
0.27487	0.06824	0.05467

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

Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.239	-0.307
C2	1.032	-1.640
C3	-0.303	-1.925
C4	0.000	0.289
C5	-0.972	-0.676
C6	-0.027	1.740
O7	-1.050	2.396
H8	1.917	-2.252
H9	-0.744	-2.908
H10	-2.033	-0.490
H11	0.972	2.216

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3489	2.2351	1.3746	2.2418	2.4066	3.5418	2.0601	3.2706	3.2768	2.5373
C2	1.3489		1.3649	2.1872	2.2237	3.5416	4.5412	1.0763	2.1821	3.2733	3.8566
C3	2.2351	1.3649		2.2344	1.4170	3.6752	4.3853	2.2438	1.0771	2.2478	4.3331
C4	1.3746	2.1872	2.2344		1.3698	1.4513	2.3544	3.1829	3.2819	2.1768	2.1586
C5	2.2418	2.2237	1.4170	1.3698		2.5942	3.0733	3.2911	2.2432	1.0768	3.4850
C6	2.4066	3.5416	3.6752	1.4513	2.5942		1.2151	4.4402	4.7024	2.9989	1.1067
O7	3.5418	4.5412	4.3853	2.3544	3.0733	1.2151		5.5144	5.3127	3.0488	2.0294
H8	2.0601	1.0763	2.2438	3.1829	3.2911	4.4402	5.5144		2.7406	4.3251	4.5674
H9	3.2706	2.1821	1.0771	3.2819	2.2432	4.7024	5.3127	2.7406		2.7399	5.4036
H10	3.2768	3.2733	2.2478	2.1768	1.0768	2.9989	3.0488	4.3251	2.7399		4.0435
H11	2.5373	3.8566	4.3331	2.1586	3.4850	1.1067	2.0294	4.5674	5.4036	4.0435

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.895	O1	C2	H8	115.849
O1	C4	C5	109.542	O1	C4	C6	116.751
C2	O1	C4	106.845	C2	C3	C5	106.124
C2	C3	H9	126.246	C3	C2	H8	133.256
C3	C5	C4	106.594	C3	C5	H10	128.154
C4	C5	H10	125.252	C4	C6	O7	123.774
C4	C6	H11	114.430	C5	C3	H9	127.630
C5	C4	C6	133.707	O7	C6	H11	121.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	O	-0.190
2	C	-0.105
3	C	-0.231
4	C	0.136
5	C	-0.300
6	C	0.100
7	O	-0.319
8	H	0.278
9	H	0.232
10	H	0.260
11	H	0.139

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

	x	y	z	Total
	1.437	-3.426	0.000	3.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.737	-1.145	0.000
y	-1.145	13.947	0.000
z	0.000	0.000	5.394

<r²> (average value of r²) Å²

<r²>	193.110
(<r²>)^1/2	13.896

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/cc-pVQZ

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: TPSSh/cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)