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/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.515438
Energy at 298.15K	-343.520288
HF Energy	-343.515438
Nuclear repulsion energy	271.772195

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/aug-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'	3269	3269	0.08	162.66	0.12	0.21
2	A'	3248	3248	0.29	64.05	0.32	0.48
3	A'	3237	3237	1.40	83.30	0.70	0.83
4	A'	2896	2896	99.99	153.97	0.31	0.47
5	A'	1739	1739	368.67	164.67	0.32	0.48
6	A'	1593	1593	9.29	3.81	0.64	0.78
7	A'	1501	1501	41.09	97.23	0.23	0.38
8	A'	1430	1430	41.68	49.79	0.41	0.58
9	A'	1394	1394	1.12	29.78	0.12	0.21
10	A'	1286	1286	47.81	6.93	0.57	0.72
11	A'	1247	1247	0.88	11.83	0.22	0.36
12	A'	1185	1185	6.09	5.10	0.10	0.18
13	A'	1109	1109	7.47	15.05	0.17	0.29
14	A'	1045	1045	44.22	3.92	0.49	0.65
15	A'	938	938	17.67	9.34	0.09	0.16
16	A'	892	892	11.74	5.84	0.73	0.84
17	A'	761	761	63.07	1.61	0.59	0.74
18	A'	497	497	0.84	9.10	0.21	0.35
19	A'	197	197	5.68	0.89	0.66	0.79
20	A"	1002	1002	0.18	1.14	0.75	0.86
21	A"	908	908	0.87	0.52	0.75	0.86
22	A"	852	852	4.43	0.96	0.75	0.86
23	A"	785	785	65.82	1.48	0.75	0.86
24	A"	652	652	0.13	0.80	0.75	0.86
25	A"	606	606	7.28	0.16	0.75	0.86
26	A"	296	296	12.85	0.37	0.75	0.86
27	A"	134	134	1.25	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17349.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17349.2 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/aug-cc-pVQZ

A	B	C
0.27329	0.06993	0.05568

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.898
C2	-0.532	-1.747
C3	-1.716	-1.069
C4	0.000	0.368
C5	-1.371	0.306
C6	0.896	1.509
O7	2.109	1.456
H8	-0.284	-2.795
H9	-2.701	-1.503
H10	-2.040	1.151
H11	0.358	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3493	2.2383	1.3674	2.2383	2.4367	2.8424	2.0588	3.2739	3.2759	3.3787
C2	1.3493		1.3640	2.1817	2.2183	3.5559	4.1519	1.0764	2.1831	3.2674	4.3172
C3	2.2383	1.3640		2.2383	1.4181	3.6700	4.5830	2.2422	1.0769	2.2442	4.1078
C4	1.3674	2.1817	2.2383		1.3720	1.4506	2.3729	3.1759	3.2861	2.1847	2.1389
C5	2.2383	2.2183	1.4181	1.3720		2.5662	3.6646	3.2861	2.2458	1.0778	2.7747
C6	2.4367	3.5559	3.6700	1.4506	2.5662		1.2137	4.4627	4.6918	2.9575	1.1079
O7	2.8424	4.1519	4.5830	2.3729	3.6646	1.2137		4.8783	5.6475	4.1596	2.0270
H8	2.0588	1.0764	2.2422	3.1759	3.2861	4.4627	4.8783		2.7412	4.3192	5.3109
H9	3.2739	2.1831	1.0769	3.2861	2.2458	4.6918	5.6475	2.7412		2.7354	5.0196
H10	3.2759	3.2674	2.2442	2.1847	1.0778	2.9575	4.1596	4.3192	2.7354		2.7393
H11	3.3787	4.3172	4.1078	2.1389	2.7747	1.1079	2.0270	5.3109	5.0196	2.7393

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.160	O1	C2	H8	115.693
O1	C4	C5	109.584	O1	C4	C6	119.666
C2	O1	C4	106.848	C2	C3	C5	105.738
C2	C3	H9	126.448	C3	C2	H8	133.147
C3	C5	C4	106.670	C3	C5	H10	127.559
C4	C5	H10	125.771	C4	C6	O7	125.673
C4	C6	H11	112.751	C5	C3	H9	127.814
C5	C4	C6	130.750	O7	C6	H11	121.576

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.233
2	C	-0.657
3	C	-0.684
4	C	0.129
5	C	-0.532
6	C	-0.086
7	O	-0.455
8	H	0.893
9	H	0.667
10	H	0.578
11	H	0.380

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

	x	y	z	Total
	-4.155	-1.291	0.000	4.350
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	12.218	2.279	0.000
y	2.279	12.337	0.000
z	0.000	0.000	5.987

<r²> (average value of r²) Å²

<r²>	190.893
(<r²>)^1/2	13.816

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVQZ

	hartrees
Energy at 0K	-343.516281
Energy at 298.15K	-343.521103
HF Energy	-343.516281
Nuclear repulsion energy	270.937756

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/aug-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'	3269	3269	0.16	172.17	0.12	0.21
2	A'	3256	3256	0.36	37.72	0.30	0.47
3	A'	3241	3241	1.08	90.15	0.70	0.83
4	A'	2914	2914	91.05	161.28	0.31	0.47
5	A'	1733	1733	294.29	125.82	0.35	0.51
6	A'	1601	1601	66.36	15.89	0.39	0.56
7	A'	1490	1490	119.96	194.78	0.24	0.38
8	A'	1443	1443	1.51	6.38	0.74	0.85
9	A'	1399	1399	14.31	38.50	0.37	0.54
10	A'	1271	1271	25.35	5.55	0.36	0.53
11	A'	1209	1209	3.53	2.24	0.33	0.50
12	A'	1178	1178	12.04	10.46	0.09	0.17
13	A'	1113	1113	22.71	17.13	0.19	0.32
14	A'	1039	1039	39.17	2.70	0.44	0.61
15	A'	954	954	7.92	10.88	0.11	0.20
16	A'	892	892	6.80	4.98	0.73	0.84
17	A'	752	752	73.26	3.07	0.51	0.67
18	A'	492	492	0.68	6.89	0.24	0.38
19	A'	200	200	6.76	0.33	0.26	0.41
20	A"	1009	1009	0.17	1.88	0.75	0.86
21	A"	917	917	0.97	0.69	0.75	0.86
22	A"	857	857	6.84	0.42	0.75	0.86
23	A"	782	782	60.74	1.90	0.75	0.86
24	A"	640	640	0.27	0.31	0.75	0.86
25	A"	608	608	9.67	0.23	0.75	0.86
26	A"	250	250	13.38	1.63	0.75	0.86
27	A"	157	157	2.54	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17331.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17331.7 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/aug-cc-pVQZ

A	B	C
0.27485	0.06821	0.05465

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

Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.238	-0.310
C2	1.028	-1.642
C3	-0.307	-1.925
C4	0.000	0.289
C5	-0.974	-0.674
C6	-0.023	1.740
O7	-1.044	2.399
H8	1.912	-2.257
H9	-0.750	-2.906
H10	-2.034	-0.486
H11	0.977	2.214

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3490	2.2351	1.3751	2.2419	2.4063	3.5422	2.0603	3.2705	3.2771	2.5371
C2	1.3490		1.3650	2.1877	2.2240	3.5416	4.5420	1.0763	2.1821	3.2735	3.8566
C3	2.2351	1.3650		2.2346	1.4170	3.6753	4.3864	2.2439	1.0771	2.2476	4.3332
C4	1.3751	2.1877	2.2346		1.3698	1.4511	2.3548	3.1835	3.2821	2.1770	2.1588
C5	2.2419	2.2240	1.4170	1.3698		2.5947	3.0746	3.2913	2.2432	1.0769	3.4854
C6	2.4063	3.5416	3.6753	1.4511	2.5947		1.2156	4.4401	4.7027	3.0001	1.1065
O7	3.5422	4.5420	4.3864	2.3548	3.0746	1.2156		5.5152	5.3139	3.0510	2.0292
H8	2.0603	1.0763	2.2439	3.1835	3.2913	4.4401	5.5152		2.7405	4.3253	4.5674
H9	3.2705	2.1821	1.0771	3.2821	2.2432	4.7027	5.3139	2.7405		2.7396	5.4038
H10	3.2771	3.2735	2.2476	2.1770	1.0769	3.0001	3.0510	4.3253	2.7396		4.0446
H11	2.5371	3.8566	4.3332	2.1588	3.4854	1.1065	2.0292	4.5674	5.4038	4.0446

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.883	O1	C2	H8	115.861
O1	C4	C5	109.523	O1	C4	C6	116.707
C2	O1	C4	106.855	C2	C3	C5	106.136
C2	C3	H9	126.234	C3	C2	H8	133.256
C3	C5	C4	106.604	C3	C5	H10	128.131
C4	C5	H10	125.265	C4	C6	O7	123.778
C4	C6	H11	114.470	C5	C3	H9	127.630
C5	C4	C6	133.770	O7	C6	H11	121.752

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.289
2	C	-0.683
3	C	-0.729
4	C	0.122
5	C	-0.494
6	C	-0.208
7	O	-0.464
8	H	0.903
9	H	0.658
10	H	0.636
11	H	0.548

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

	x	y	z	Total
	1.435	-3.463	0.000	3.748
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	10.056	-1.207	0.000
y	-1.207	14.434	0.000
z	0.000	0.000	5.942

<r²> (average value of r²) Å²

<r²>	193.280
(<r²>)^1/2	13.903

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/aug-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/aug-cc-pVQZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)