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-pVTZ

	hartrees
Energy at 0K	-343.492409
Energy at 298.15K	-343.497265
HF Energy	-343.492409
Nuclear repulsion energy	271.654476

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-pVTZ

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	3155	0.05	163.55	0.12	0.21
2	A'	3249	3136	0.26	63.63	0.32	0.49
3	A'	3237	3125	1.35	83.85	0.70	0.83
4	A'	2900	2799	98.92	154.45	0.31	0.47
5	A'	1737	1677	368.40	166.59	0.32	0.49
6	A'	1594	1538	9.06	3.78	0.64	0.78
7	A'	1502	1449	41.79	98.83	0.23	0.38
8	A'	1429	1379	41.29	48.76	0.41	0.58
9	A'	1392	1343	1.05	29.14	0.12	0.21
10	A'	1287	1242	47.32	7.10	0.56	0.72
11	A'	1245	1202	0.79	11.60	0.22	0.36
12	A'	1185	1144	6.08	4.79	0.10	0.18
13	A'	1108	1070	7.86	15.13	0.17	0.29
14	A'	1043	1007	44.39	3.94	0.48	0.64
15	A'	938	905	17.52	9.32	0.09	0.16
16	A'	891	860	11.66	5.87	0.72	0.84
17	A'	761	734	62.91	1.62	0.59	0.74
18	A'	496	479	0.85	9.09	0.21	0.35
19	A'	197	190	5.69	0.91	0.66	0.79
20	A"	1002	967	0.21	1.09	0.75	0.86
21	A"	905	873	0.98	0.55	0.75	0.86
22	A"	850	821	4.31	0.96	0.75	0.86
23	A"	784	757	66.35	1.45	0.75	0.86
24	A"	651	629	0.12	0.80	0.75	0.86
25	A"	605	584	7.30	0.15	0.75	0.86
26	A"	295	285	12.90	0.38	0.75	0.86
27	A"	135	130	1.25	1.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17344.3 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 16740.7 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-pVTZ

A	B	C
0.27299	0.06989	0.05565

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.899
C2	-0.536	-1.747
C3	-1.718	-1.066
C4	0.000	0.369
C5	-1.371	0.309
C6	0.899	1.508
O7	2.113	1.452
H8	-0.288	-2.795
H9	-2.705	-1.499
H10	-2.039	1.155
H11	0.363	2.478

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3502	2.2396	1.3685	2.2395	2.4367	2.8422	2.0596	3.2758	3.2777	3.3798
C2	1.3502		1.3644	2.1826	2.2187	3.5564	4.1527	1.0771	2.1839	3.2685	4.3189
C3	2.2396	1.3644		2.2389	1.4181	3.6707	4.5846	2.2434	1.0776	2.2447	4.1100
C4	1.3685	2.1826	2.2389		1.3724	1.4505	2.3742	3.1774	3.2874	2.1855	2.1396
C5	2.2395	2.2187	1.4181	1.3724		2.5671	3.6667	3.2872	2.2464	1.0785	2.7771
C6	2.4367	3.5564	3.6707	1.4505	2.5671		1.2152	4.4635	4.6933	2.9592	1.1082
O7	2.8422	4.1527	4.5846	2.3742	3.6667	1.2152		4.8789	5.6498	4.1627	2.0282
H8	2.0596	1.0771	2.2434	3.1774	3.2872	4.4635	4.8789		2.7426	4.3210	5.3129
H9	3.2758	2.1839	1.0776	3.2874	2.2464	4.6933	5.6498	2.7426		2.7362	5.0226
H10	3.2777	3.2685	2.2447	2.1855	1.0785	2.9592	4.1627	4.3210	2.7362		2.7423
H11	3.3798	4.3189	4.1100	2.1396	2.7771	1.1082	2.0282	5.3129	5.0226	2.7423

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.178	O1	C2	H8	115.648
O1	C4	C5	109.585	O1	C4	C6	119.592
C2	O1	C4	106.797	C2	C3	C5	105.745
C2	C3	H9	126.434	C3	C2	H8	133.174
C3	C5	C4	106.695	C3	C5	H10	127.552
C4	C5	H10	125.753	C4	C6	O7	125.672
C4	C6	H11	112.794	C5	C3	H9	127.821
C5	C4	C6	130.824	O7	C6	H11	121.535

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.296
2	C	-0.220
3	C	-0.268
4	C	0.631
5	C	-0.551
6	C	0.284
7	O	-0.715
8	H	0.430
9	H	0.248
10	H	0.158
11	H	0.299

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

	x	y	z	Total
	-4.172	-1.284	0.000	4.365
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	12.247	2.286	0.000
y	2.286	12.333	0.000
z	0.000	0.000	5.964

<r²> (average value of r²) Å²

<r²>	191.015
(<r²>)^1/2	13.821

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.493296
Energy at 298.15K	-343.498126
HF Energy	-343.493296
Nuclear repulsion energy	270.801758

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-pVTZ

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	3156	0.12	172.85	0.12	0.21
2	A'	3257	3143	0.44	37.67	0.31	0.47
3	A'	3241	3128	1.02	90.44	0.71	0.83
4	A'	2918	2816	89.71	160.94	0.31	0.48
5	A'	1732	1672	294.64	127.32	0.35	0.52
6	A'	1601	1546	66.88	16.47	0.38	0.56
7	A'	1490	1439	120.02	195.85	0.24	0.39
8	A'	1442	1391	1.32	6.41	0.73	0.85
9	A'	1397	1349	14.22	37.33	0.37	0.54
10	A'	1270	1226	25.17	5.49	0.36	0.53
11	A'	1209	1167	3.26	2.29	0.34	0.51
12	A'	1177	1136	12.11	9.87	0.09	0.17
13	A'	1113	1074	22.97	17.39	0.18	0.31
14	A'	1037	1001	39.37	2.66	0.43	0.60
15	A'	953	920	7.84	10.83	0.11	0.20
16	A'	892	861	6.56	5.02	0.73	0.85
17	A'	751	725	73.00	3.05	0.51	0.67
18	A'	492	475	0.70	6.93	0.24	0.39
19	A'	200	193	6.78	0.33	0.27	0.42
20	A"	1009	974	0.20	1.82	0.75	0.86
21	A"	914	882	1.07	0.72	0.75	0.86
22	A"	856	826	6.70	0.42	0.75	0.86
23	A"	782	754	61.28	1.88	0.75	0.86
24	A"	639	617	0.24	0.30	0.75	0.86
25	A"	607	586	9.75	0.23	0.75	0.86
26	A"	251	242	13.45	1.65	0.75	0.86
27	A"	157	152	2.55	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17328.0 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 16725.0 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-pVTZ

A	B	C
0.27461	0.06815	0.05460

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.238	-0.313
C2	1.024	-1.646
C3	-0.312	-1.925
C4	0.000	0.289
C5	-0.976	-0.673
C6	-0.018	1.740
O7	-1.038	2.404
H8	1.907	-2.262
H9	-0.758	-2.906
H10	-2.037	-0.482
H11	0.983	2.211

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3501	2.2363	1.3762	2.2430	2.4063	3.5441	2.0613	3.2723	3.2789	2.5364
C2	1.3501		1.3653	2.1890	2.2246	3.5424	4.5448	1.0770	2.1828	3.2748	3.8569
C3	2.2363	1.3653		2.2354	1.4171	3.6761	4.3892	2.2452	1.0778	2.2483	4.3338
C4	1.3762	2.1890	2.2354		1.3702	1.4510	2.3563	3.1853	3.2834	2.1777	2.1591
C5	2.2430	2.2246	1.4171	1.3702		2.5956	3.0774	3.2927	2.2439	1.0776	3.4864
C6	2.4063	3.5424	3.6761	1.4510	2.5956		1.2171	4.4411	4.7042	3.0017	1.1070
O7	3.5441	4.5448	4.3892	2.3563	3.0774	1.2171		5.5182	5.3174	3.0541	2.0306
H8	2.0613	1.0770	2.2452	3.1853	3.2927	4.4411	5.5182		2.7420	4.3273	4.5676
H9	3.2723	2.1828	1.0778	3.2834	2.2439	4.7042	5.3174	2.7420		2.7405	5.4051
H10	3.2789	3.2748	2.2483	2.1777	1.0776	3.0017	3.0541	4.3273	2.7405		4.0464
H11	2.5364	3.8569	4.3338	2.1591	3.4864	1.1070	2.0306	4.5676	5.4051	4.0464

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	115.816
O1	C4	C5	109.514	O1	C4	C6	116.639
C2	O1	C4	106.820	C2	C3	C5	106.154
C2	C3	H9	126.212	C3	C2	H8	133.301
C3	C5	C4	106.629	C3	C5	H10	128.130
C4	C5	H10	125.241	C4	C6	O7	123.807
C4	C6	H11	114.475	C5	C3	H9	127.634
C5	C4	C6	133.847	O7	C6	H11	121.718

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.343
2	C	-0.253
3	C	-0.284
4	C	0.587
5	C	-0.453
6	C	0.200
7	O	-0.696
8	H	0.426
9	H	0.262
10	H	0.220
11	H	0.334

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

	x	y	z	Total
	1.426	-3.482	0.000	3.762
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	10.057	-1.203	0.000
y	-1.203	14.457	0.000
z	0.000	0.000	5.922

<r²> (average value of r²) Å²

<r²>	193.457
(<r²>)^1/2	13.909

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: TPSSh/aug-cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)