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 MP2/6-31G**

	hartrees
Energy at 0K	-342.369271
Energy at 298.15K	-342.374011
HF Energy	-341.356272
Nuclear repulsion energy	271.026416

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 MP2/6-31G**

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'	3368	3154	0.02	139.92	0.13	0.22
2	A'	3347	3134	0.07	54.45	0.44	0.61
3	A'	3333	3122	1.08	69.48	0.60	0.75
4	A'	3022	2830	104.67	121.59	0.29	0.44
5	A'	1762	1651	176.89	120.62	0.30	0.47
6	A'	1619	1516	4.74	0.31	0.19	0.31
7	A'	1540	1442	36.19	88.27	0.34	0.51
8	A'	1470	1377	19.49	33.73	0.36	0.53
9	A'	1426	1335	1.09	15.76	0.13	0.22
10	A'	1357	1271	23.75	8.01	0.28	0.44
11	A'	1278	1197	12.02	5.94	0.46	0.63
12	A'	1227	1149	17.29	5.12	0.14	0.24
13	A'	1129	1057	4.15	7.51	0.47	0.64
14	A'	1073	1005	32.24	4.18	0.33	0.49
15	A'	958	897	18.02	4.31	0.14	0.25
16	A'	897	840	8.01	6.36	0.73	0.84
17	A'	771	722	61.94	1.93	0.75	0.85
18	A'	502	470	1.31	6.15	0.31	0.47
19	A'	201	189	5.04	0.97	0.65	0.79
20	A"	999	935	0.05	5.51	0.75	0.86
21	A"	823	771	0.85	1.01	0.75	0.86
22	A"	798	747	14.94	0.98	0.75	0.86
23	A"	754	706	51.61	0.68	0.75	0.86
24	A"	634	594	6.54	2.21	0.75	0.86
25	A"	569	533	0.79	0.04	0.75	0.86
26	A"	275	258	10.40	0.70	0.75	0.86
27	A"	126	118	1.54	1.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17628.9 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 16509.5 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 MP2/6-31G**

A	B	C
0.27017	0.06999	0.05559

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.495	-0.897
C2	-0.579	-1.731
C3	-1.751	-1.019
C4	0.000	0.377
C5	-1.379	0.349
C6	0.943	1.488
O7	2.164	1.365
H8	-0.352	-2.782
H9	-2.745	-1.432
H10	-2.028	1.209
H11	0.456	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3596	2.2491	1.3660	2.2495	2.4261	2.8107	2.0670	3.2838	3.2857	3.3756
C2	1.3596		1.3712	2.1854	2.2278	3.5600	4.1358	1.0758	2.1867	3.2772	4.3347
C3	2.2491	1.3712		2.2393	1.4176	3.6799	4.5837	2.2508	1.0764	2.2452	4.1357
C4	1.3660	2.1854	2.2393		1.3791	1.4571	2.3788	3.1785	3.2875	2.1919	2.1509
C5	2.2495	2.2278	1.4176	1.3791		2.5859	3.6855	3.2950	2.2445	1.0776	2.8110
C6	2.4261	3.5600	3.6799	1.4571	2.5859		1.2273	4.4620	4.7038	2.9836	1.1044
O7	2.8107	4.1358	4.5837	2.3788	3.6855	1.2273		4.8505	5.6498	4.1946	2.0397
H8	2.0670	1.0758	2.2508	3.1785	3.2950	4.4620	4.8505		2.7478	4.3287	5.3227
H9	3.2838	2.1867	1.0764	3.2875	2.2445	4.7038	5.6498	2.7478		2.7367	5.0535
H10	3.2857	3.2772	2.2452	2.1919	1.0776	2.9836	4.1946	4.3287	2.7367		2.7890
H11	3.3756	4.3347	4.1357	2.1509	2.8110	1.1044	2.0397	5.3227	5.0535	2.7890

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.898	O1	C2	H8	115.663
O1	C4	C5	110.066	O1	C4	C6	118.455
C2	O1	C4	106.612	C2	C3	C5	106.032
C2	C3	H9	126.185	C3	C2	H8	133.439
C3	C5	C4	106.392	C3	C5	H10	127.743
C4	C5	H10	125.865	C4	C6	O7	124.562
C4	C6	H11	113.498	C5	C3	H9	127.783
C5	C4	C6	131.479	O7	C6	H11	121.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-342.370831
Energy at 298.15K	-342.375549
HF Energy	-341.358635
Nuclear repulsion energy	270.134291

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 MP2/6-31G**

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'	3368	3154	0.09	147.89	0.13	0.23
2	A'	3353	3140	0.61	32.02	0.26	0.41
3	A'	3340	3128	0.59	78.35	0.75	0.85
4	A'	3046	2853	93.85	127.57	0.28	0.43
5	A'	1757	1646	149.28	107.94	0.33	0.50
6	A'	1630	1527	39.08	13.65	0.31	0.47
7	A'	1537	1439	62.40	160.12	0.31	0.48
8	A'	1477	1383	1.15	4.82	0.70	0.82
9	A'	1432	1341	11.40	21.32	0.39	0.56
10	A'	1303	1221	15.05	7.22	0.15	0.26
11	A'	1291	1209	23.06	3.71	0.56	0.72
12	A'	1210	1133	9.63	5.09	0.12	0.21
13	A'	1131	1060	10.65	9.72	0.49	0.66
14	A'	1065	997	32.04	2.04	0.21	0.35
15	A'	974	912	9.73	4.29	0.17	0.30
16	A'	897	840	5.19	5.44	0.75	0.86
17	A'	760	712	66.73	2.36	0.75	0.85
18	A'	499	467	0.75	5.46	0.36	0.53
19	A'	201	188	7.02	0.34	0.43	0.60
20	A"	1005	941	0.13	6.44	0.75	0.86
21	A"	831	778	0.08	1.02	0.75	0.86
22	A"	807	756	21.54	1.04	0.75	0.86
23	A"	744	696	45.83	0.67	0.75	0.86
24	A"	629	589	6.98	1.50	0.75	0.86
25	A"	566	530	1.00	0.05	0.75	0.86
26	A"	237	222	11.79	1.65	0.75	0.86
27	A"	150	141	3.03	1.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17619.8 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 16500.9 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 MP2/6-31G**

A	B	C
0.27146	0.06815	0.05447

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.257	-0.256
C2	1.096	-1.607
C3	-0.236	-1.935
C4	0.000	0.288
C5	-0.949	-0.710
C6	-0.086	1.743
O7	-1.155	2.348
H8	2.002	-2.187
H9	-0.642	-2.932
H10	-2.014	-0.554
H11	0.886	2.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3606	2.2465	1.3700	2.2520	2.4087	3.5501	2.0695	3.2810	3.2847	2.5484
C2	1.3606		1.3720	2.1897	2.2331	3.5529	4.5514	1.0757	2.1854	3.2837	3.8779
C3	2.2465	1.3720		2.2354	1.4169	3.6810	4.3804	2.2527	1.0766	2.2510	4.3468
C4	1.3700	2.1897	2.2354		1.3771	1.4575	2.3618	3.1837	3.2834	2.1831	2.1660
C5	2.2520	2.2331	1.4169	1.3771		2.6005	3.0652	3.3000	2.2428	1.0767	3.4949
C6	2.4087	3.5529	3.6810	1.4575	2.6005		1.2286	4.4505	4.7080	2.9993	1.1027
O7	3.5501	4.5514	4.3804	2.3618	3.0652	1.2286		5.5261	5.3049	3.0268	2.0425
H8	2.0695	1.0757	2.2527	3.1837	3.3000	4.4505	5.5261		2.7473	4.3356	4.5898
H9	3.2810	2.1854	1.0766	3.2834	2.2428	4.7080	5.3049	2.7473		2.7451	5.4165
H10	3.2847	3.2837	2.2510	2.1831	1.0767	2.9993	3.0268	4.3356	2.7451		4.0441
H11	2.5484	3.8779	4.3468	2.1660	3.4949	1.1027	2.0425	4.5898	5.4165	4.0441

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.596	O1	C2	H8	115.814
O1	C4	C5	110.123	O1	C4	C6	116.796
C2	O1	C4	106.628	C2	C3	C5	106.389
C2	C3	H9	125.958	C3	C2	H8	133.590
C3	C5	C4	106.264	C3	C5	H10	128.519
C4	C5	H10	125.216	C4	C6	O7	122.878
C4	C6	H11	114.858	C5	C3	H9	127.653
C5	C4	C6	133.081	O7	C6	H11	122.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)