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 HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-343.127115
Energy at 298.15K	-343.132027
HF Energy	-343.127115
Nuclear repulsion energy	272.958787

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 HSEh1PBE/Def2TZVPP

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'	3294	3294	0.02	161.37	0.11	0.20
2	A'	3276	3276	0.26	43.93	0.44	0.61
3	A'	3266	3266	0.86	79.56	0.67	0.80
4	A'	2921	2921	95.15	138.10	0.30	0.46
5	A'	1798	1798	366.46	147.72	0.33	0.49
6	A'	1623	1623	10.82	9.90	0.46	0.63
7	A'	1524	1524	47.59	107.65	0.26	0.41
8	A'	1449	1449	42.93	42.25	0.41	0.58
9	A'	1399	1399	0.02	21.63	0.11	0.20
10	A'	1320	1320	45.45	7.09	0.46	0.63
11	A'	1256	1256	1.73	11.14	0.35	0.52
12	A'	1210	1210	7.19	3.78	0.10	0.19
13	A'	1123	1123	11.08	13.13	0.22	0.37
14	A'	1044	1044	44.49	4.44	0.39	0.57
15	A'	961	961	17.75	6.61	0.07	0.14
16	A'	905	905	11.71	7.01	0.73	0.85
17	A'	775	775	65.65	1.51	0.69	0.82
18	A'	505	505	1.01	8.22	0.26	0.41
19	A'	203	203	6.01	0.99	0.66	0.80
20	A"	1019	1019	0.21	1.96	0.75	0.86
21	A"	919	919	1.19	1.20	0.75	0.86
22	A"	863	863	4.13	0.28	0.75	0.86
23	A"	790	790	67.39	0.36	0.75	0.86
24	A"	669	669	0.29	1.10	0.75	0.86
25	A"	616	616	8.22	0.21	0.75	0.86
26	A"	300	300	13.20	0.40	0.75	0.86
27	A"	137	137	1.44	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17581.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17581.2 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 HSEh1PBE/Def2TZVPP

A	B	C
0.27571	0.07052	0.05616

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.891
C2	-0.521	-1.741
C3	-1.705	-1.072
C4	0.000	0.362
C5	-1.365	0.302
C6	0.889	1.506
O7	2.093	1.459
H8	-0.273	-2.789
H9	-2.689	-1.511
H10	-2.035	1.147
H11	0.343	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3395	2.2274	1.3555	2.2270	2.4266	2.8311	2.0548	3.2631	3.2644	3.3676
C2	1.3395		1.3602	2.1668	2.2103	3.5398	4.1318	1.0772	2.1803	3.2606	4.3003
C3	2.2274	1.3602		2.2282	1.4151	3.6572	4.5644	2.2360	1.0771	2.2432	4.0932
C4	1.3555	2.1668	2.2282		1.3668	1.4485	2.3631	3.1634	3.2769	2.1808	2.1371
C5	2.2270	2.2103	1.4151	1.3668		2.5557	3.6472	3.2783	2.2441	1.0781	2.7621
C6	2.4266	3.5398	3.6572	1.4485	2.5557		1.2056	4.4498	4.6797	2.9456	1.1089
O7	2.8311	4.1318	4.5644	2.3631	3.6472	1.2056		4.8627	5.6291	4.1400	2.0220
H8	2.0548	1.0772	2.2360	3.1634	3.2783	4.4498	4.8627		2.7334	4.3124	5.2970
H9	3.2631	2.1803	1.0771	3.2769	2.2441	4.6797	5.6291	2.7334		2.7367	5.0053
H10	3.2644	3.2606	2.2432	2.1808	1.0781	2.9456	4.1400	4.3124	2.7367		2.7224
H11	3.3676	4.3003	4.0932	2.1371	2.7621	1.1089	2.0220	5.2970	5.0053	2.7224

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.190	O1	C2	H8	116.060
O1	C4	C5	109.782	O1	C4	C6	119.826
C2	O1	C4	107.028	C2	C3	C5	105.564
C2	C3	H9	126.519	C3	C2	H8	132.750
C3	C5	C4	106.435	C3	C5	H10	127.726
C4	C5	H10	125.839	C4	C6	O7	125.592
C4	C6	H11	112.696	C5	C3	H9	127.917
C5	C4	C6	130.392	O7	C6	H11	121.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.184
2	C	0.033
3	C	-0.157
4	C	0.177
5	C	-0.158
6	C	0.081
7	O	-0.280
8	H	0.147
9	H	0.141
10	H	0.144
11	H	0.057

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

	x	y	z	Total
	-4.039	-1.262	0.000	4.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.996	-3.164	0.000
y	-3.164	-33.958	0.000
z	0.000	0.000	-41.123

Traceless
	x	y	z
x	-6.456	-3.164	0.000
y	-3.164	8.601	0.000
z	0.000	0.000	-2.146

Polar
3z²-r²	-4.292
x²-y²	-10.038
xy	-3.164
xz	0.000
yz	0.000

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

	x	y	z
x	11.476	2.065	0.000
y	2.065	11.471	0.000
z	0.000	0.000	5.330

<r²> (average value of r²) Å²

<r²>	189.424
(<r²>)^1/2	13.763

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-343.127886
Energy at 298.15K	-343.132770
HF Energy	-343.127886
Nuclear repulsion energy	272.145245

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 HSEh1PBE/Def2TZVPP

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'	3295	3295	0.15	171.23	0.11	0.19
2	A'	3284	3284	1.14	23.36	0.49	0.65
3	A'	3269	3269	0.57	81.88	0.73	0.85
4	A'	2937	2937	88.52	147.93	0.30	0.46
5	A'	1793	1793	302.28	114.26	0.35	0.52
6	A'	1630	1630	63.02	25.71	0.36	0.53
7	A'	1514	1514	118.70	190.99	0.26	0.41
8	A'	1458	1458	2.58	9.01	0.74	0.85
9	A'	1408	1408	13.14	27.88	0.35	0.52
10	A'	1278	1278	26.40	5.34	0.36	0.53
11	A'	1251	1251	1.31	3.67	0.41	0.59
12	A'	1198	1198	14.43	6.09	0.15	0.26
13	A'	1129	1129	25.53	16.67	0.21	0.35
14	A'	1039	1039	41.62	3.23	0.35	0.51
15	A'	975	975	6.85	7.30	0.12	0.21
16	A'	905	905	7.44	5.88	0.75	0.86
17	A'	762	762	75.33	3.02	0.59	0.74
18	A'	503	503	0.86	6.30	0.30	0.46
19	A'	206	206	6.87	0.37	0.37	0.53
20	A"	1026	1026	0.11	2.95	0.75	0.86
21	A"	926	926	1.53	1.05	0.75	0.86
22	A"	868	868	5.33	0.09	0.75	0.86
23	A"	788	788	63.31	0.58	0.75	0.86
24	A"	657	657	0.49	0.45	0.75	0.86
25	A"	618	618	10.83	0.26	0.75	0.86
26	A"	253	253	13.19	1.53	0.75	0.86
27	A"	159	159	2.80	0.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17563.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17563.6 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 HSEh1PBE/Def2TZVPP

A	B	C
0.27723	0.06883	0.05514

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.236	-0.287
C2	1.054	-1.614
C3	-0.271	-1.923
C4	0.000	0.285
C5	-0.958	-0.687
C6	-0.056	1.733
O7	-1.083	2.367
H8	1.947	-2.217
H9	-0.696	-2.913
H10	-2.021	-0.512
H11	0.936	2.227

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3392	2.2245	1.3621	2.2304	2.3982	3.5250	2.0563	3.2601	3.2650	2.5322
C2	1.3392		1.3611	2.1719	2.2155	3.5265	4.5187	1.0771	2.1795	3.2666	3.8429
C3	2.2245	1.3611		2.2246	1.4140	3.6626	4.3664	2.2375	1.0773	2.2475	4.3221
C4	1.3621	2.1719	2.2246		1.3647	1.4493	2.3472	3.1699	3.2729	2.1727	2.1558
C5	2.2304	2.2155	1.4140	1.3647		2.5828	3.0568	3.2831	2.2416	1.0773	3.4753
C6	2.3982	3.5265	3.6626	1.4493	2.5828		1.2073	4.4287	4.6902	2.9841	1.1078
O7	3.5250	4.5187	4.3664	2.3472	3.0568	1.2073		5.4949	5.2946	3.0285	2.0238
H8	2.0563	1.0771	2.2375	3.1699	3.2831	4.4287	5.4949		2.7328	4.3184	4.5574
H9	3.2601	2.1795	1.0773	3.2729	2.2416	4.6902	5.2946	2.7328		2.7423	5.3929
H10	3.2650	3.2666	2.2475	2.1727	1.0773	2.9841	3.0285	4.3184	2.7423		4.0308
H11	2.5322	3.8429	4.3221	2.1558	3.4753	1.1078	2.0238	4.5574	5.3929	4.0308

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.933	O1	C2	H8	116.218
O1	C4	C5	109.753	O1	C4	C6	117.048
C2	O1	C4	107.026	C2	C3	C5	105.933
C2	C3	H9	126.324	C3	C2	H8	132.849
C3	C5	C4	106.355	C3	C5	H10	128.381
C4	C5	H10	125.264	C4	C6	O7	123.891
C4	C6	H11	114.265	C5	C3	H9	127.743
C5	C4	C6	133.199	O7	C6	H11	121.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.207
2	C	0.024
3	C	-0.135
4	C	0.157
5	C	-0.157
6	C	0.109
7	O	-0.294
8	H	0.147
9	H	0.140
10	H	0.151
11	H	0.065

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

	x	y	z	Total
	1.526	-3.333	0.000	3.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.489	4.091	0.000
y	4.091	-40.319	0.000
z	0.000	0.000	-41.081

Traceless
	x	y	z
x	2.211	4.091	0.000
y	4.091	-0.534	0.000
z	0.000	0.000	-1.677

Polar
3z²-r²	-3.353
x²-y²	1.830
xy	4.091
xz	0.000
yz	0.000

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

	x	y	z
x	9.539	-1.143	0.000
y	-1.143	13.367	0.000
z	0.000	0.000	5.298

<r²> (average value of r²) Å²

<r²>	191.716
(<r²>)^1/2	13.846

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HSEh1PBE/Def2TZVPP

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: HSEh1PBE/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)