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 wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.357151
Energy at 298.15K	-343.362089
HF Energy	-343.357151
Nuclear repulsion energy	273.024408

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 wB97X-D/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'	3296	3153	0.02	156.31	0.10	0.19
2	A'	3278	3135	0.23	46.86	0.48	0.65
3	A'	3267	3125	1.08	75.97	0.63	0.77
4	A'	2930	2803	88.73	136.55	0.29	0.45
5	A'	1813	1734	393.23	182.64	0.32	0.48
6	A'	1634	1563	13.22	14.17	0.44	0.61
7	A'	1532	1465	44.94	135.56	0.22	0.36
8	A'	1453	1390	44.67	55.58	0.40	0.57
9	A'	1409	1348	0.02	24.54	0.11	0.20
10	A'	1323	1266	47.74	7.58	0.49	0.66
11	A'	1262	1207	4.81	14.96	0.34	0.51
12	A'	1214	1161	9.87	5.78	0.14	0.24
13	A'	1127	1078	10.21	14.76	0.26	0.42
14	A'	1044	998	43.96	7.32	0.44	0.61
15	A'	965	923	17.67	6.14	0.06	0.11
16	A'	909	870	12.07	6.53	0.71	0.83
17	A'	776	742	69.24	1.43	0.75	0.86
18	A'	505	483	1.05	6.98	0.19	0.32
19	A'	205	196	6.18	0.89	0.65	0.79
20	A"	1026	981	0.15	1.35	0.75	0.86
21	A"	930	889	1.37	0.90	0.75	0.86
22	A"	874	836	3.52	1.16	0.75	0.86
23	A"	796	761	70.08	1.34	0.75	0.86
24	A"	668	639	0.24	0.95	0.75	0.86
25	A"	618	591	8.28	0.19	0.75	0.86
26	A"	294	282	14.20	0.37	0.75	0.86
27	A"	135	129	1.75	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17640.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16874.8 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.27623	0.07047	0.05614

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.895
C2	-0.532	-1.739
C3	-1.710	-1.066
C4	0.000	0.360
C5	-1.361	0.310
C6	0.898	1.504
O7	2.100	1.449
H8	-0.290	-2.787
H9	-2.694	-1.498
H10	-2.024	1.159
H11	0.360	2.472

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3400	2.2255	1.3537	2.2248	2.4301	2.8326	2.0539	3.2599	3.2607	3.3697
C2	1.3400		1.3568	2.1645	2.2101	3.5438	4.1336	1.0756	2.1761	3.2589	4.3038
C3	2.2255	1.3568		2.2258	1.4188	3.6609	4.5650	2.2312	1.0754	2.2462	4.0986
C4	1.3537	2.1645	2.2258		1.3623	1.4547	2.3660	3.1597	3.2726	2.1759	2.1427
C5	2.2248	2.2101	1.4188	1.3623		2.5554	3.6443	3.2767	2.2461	1.0767	2.7638
C6	2.4301	3.5438	3.6609	1.4547	2.5554		1.2039	4.4523	4.6815	2.9421	1.1067
O7	2.8326	4.1336	4.5650	2.3660	3.6443	1.2039		4.8635	5.6278	4.1345	2.0183
H8	2.0539	1.0756	2.2312	3.1597	3.2767	4.4523	4.8635		2.7280	4.3095	5.2986
H9	3.2599	2.1761	1.0754	3.2726	2.2461	4.6815	5.6278	2.7280		2.7398	5.0090
H10	3.2607	3.2589	2.2462	2.1759	1.0767	2.9421	4.1345	4.3095	2.7398		2.7221
H11	3.3697	4.3038	4.0986	2.1427	2.7638	1.1067	2.0183	5.2986	5.0090	2.7221

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.226	O1	C2	H8	116.054
O1	C4	C5	110.002	O1	C4	C6	119.794
C2	O1	C4	106.939	C2	C3	C5	105.526
C2	C3	H9	126.552	C3	C2	H8	132.721
C3	C5	C4	106.308	C3	C5	H10	127.810
C4	C5	H10	125.882	C4	C6	O7	125.472
C4	C6	H11	112.847	C5	C3	H9	127.922
C5	C4	C6	130.203	O7	C6	H11	121.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.271
2	C	-0.425
3	C	-0.428
4	C	0.809
5	C	-0.870
6	C	0.215
7	O	-0.761
8	H	0.564
9	H	0.414
10	H	0.367
11	H	0.385

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

	x	y	z	Total
	-4.059	-1.096	0.000	4.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.189	-3.122	0.000
y	-3.122	-33.798	0.000
z	0.000	0.000	-41.093

Traceless
	x	y	z
x	-6.743	-3.122	0.000
y	-3.122	8.844	0.000
z	0.000	0.000	-2.100

Polar
3z²-r²	-4.200
x²-y²	-10.391
xy	-3.122
xz	0.000
yz	0.000

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

	x	y	z
x	11.869	2.017	0.000
y	2.017	11.741	0.000
z	0.000	0.000	5.997

<r²> (average value of r²) Å²

<r²>	189.452
(<r²>)^1/2	13.764

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.358033
Energy at 298.15K	-343.362943
HF Energy	-343.358033
Nuclear repulsion energy	272.215134

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 wB97X-D/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'	3296	3153	0.16	167.50	0.10	0.18
2	A'	3285	3142	0.79	23.66	0.46	0.63
3	A'	3271	3129	0.72	79.03	0.74	0.85
4	A'	2947	2820	81.89	145.95	0.29	0.45
5	A'	1807	1728	316.52	135.83	0.34	0.51
6	A'	1642	1570	68.01	33.50	0.37	0.54
7	A'	1523	1457	115.51	240.95	0.23	0.38
8	A'	1462	1399	5.09	13.32	0.69	0.81
9	A'	1413	1351	11.19	28.86	0.36	0.53
10	A'	1278	1223	26.07	6.93	0.47	0.64
11	A'	1261	1206	5.85	6.03	0.26	0.41
12	A'	1199	1147	17.23	9.19	0.16	0.27
13	A'	1133	1083	25.66	17.96	0.27	0.43
14	A'	1039	994	39.88	6.60	0.39	0.56
15	A'	978	936	8.71	7.13	0.10	0.18
16	A'	909	870	7.83	5.12	0.75	0.86
17	A'	764	731	80.94	2.85	0.64	0.78
18	A'	502	480	0.71	4.91	0.21	0.35
19	A'	210	201	6.88	0.37	0.24	0.39
20	A"	1031	987	0.16	2.18	0.75	0.86
21	A"	936	895	1.45	1.19	0.75	0.86
22	A"	881	843	4.49	0.58	0.75	0.86
23	A"	796	761	66.11	1.66	0.75	0.86
24	A"	656	628	0.54	0.46	0.75	0.86
25	A"	620	593	10.45	0.26	0.75	0.86
26	A"	248	238	13.97	1.58	0.75	0.86
27	A"	155	148	3.89	0.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17620.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16856.0 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.27785	0.06880	0.05515

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.283
C2	1.059	-1.612
C3	-0.262	-1.924
C4	0.000	0.283
C5	-0.954	-0.687
C6	-0.063	1.737
O7	-1.094	2.361
H8	1.952	-2.211
H9	-0.683	-2.914
H10	-2.016	-0.515
H11	0.922	2.238

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3402	2.2228	1.3607	2.2285	2.4021	3.5254	2.0557	3.2570	3.2619	2.5415
C2	1.3402		1.3573	2.1700	2.2154	3.5310	4.5185	1.0755	2.1748	3.2648	3.8526
C3	2.2228	1.3573		2.2223	1.4181	3.6662	4.3654	2.2324	1.0756	2.2504	4.3280
C4	1.3607	2.1700	2.2223		1.3601	1.4553	2.3489	3.1665	3.2687	2.1682	2.1626
C5	2.2285	2.2154	1.4181	1.3601		2.5820	3.0509	3.2817	2.2440	1.0758	3.4754
C6	2.4021	3.5310	3.6662	1.4553	2.5820		1.2057	4.4317	4.6918	2.9807	1.1056
O7	3.5254	4.5185	4.3654	2.3489	3.0509	1.2057		5.4937	5.2912	3.0201	2.0201
H8	2.0557	1.0755	2.2324	3.1665	3.2817	4.4317	5.4937		2.7270	4.3155	4.5670
H9	3.2570	2.1748	1.0756	3.2687	2.2440	4.6918	5.2912	2.7270		2.7450	5.3969
H10	3.2619	3.2648	2.2504	2.1682	1.0758	2.9807	3.0201	4.3155	2.7450		4.0269
H11	2.5415	3.8526	4.3280	2.1626	3.4754	1.1056	2.0201	4.5670	5.3969	4.0269

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.976	O1	C2	H8	116.198
O1	C4	C5	109.983	O1	C4	C6	117.043
C2	O1	C4	106.915	C2	C3	C5	105.905
C2	C3	H9	126.347	C3	C2	H8	132.826
C3	C5	C4	106.221	C3	C5	H10	128.415
C4	C5	H10	125.364	C4	C6	O7	123.669
C4	C6	H11	114.538	C5	C3	H9	127.749
C5	C4	C6	132.973	O7	C6	H11	121.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.342
2	C	-0.461
3	C	-0.442
4	C	0.766
5	C	-0.752
6	C	0.111
7	O	-0.728
8	H	0.576
9	H	0.419
10	H	0.427
11	H	0.427

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

	x	y	z	Total
	1.545	-3.194	0.000	3.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.635	4.295	0.000
y	4.295	-40.237	0.000
z	0.000	0.000	-41.043

Traceless
	x	y	z
x	2.005	4.295	0.000
y	4.295	-0.397	0.000
z	0.000	0.000	-1.608

Polar
3z²-r²	-3.215
x²-y²	1.602
xy	4.295
xz	0.000
yz	0.000

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

	x	y	z
x	9.892	-1.144	0.000
y	-1.144	13.585	0.000
z	0.000	0.000	5.949

<r²> (average value of r²) Å²

<r²>	191.706
(<r²>)^1/2	13.846

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)