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=FULL/3-21G

	hartrees
Energy at 0K	-340.134850
Energy at 298.15K	-340.139589
HF Energy	-339.428215
Nuclear repulsion energy	266.284736

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=FULL/3-21G

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'	3332	3182	0.04	110.61	0.16	0.27
2	A'	3299	3150	0.17	63.04	0.34	0.50
3	A'	3281	3133	0.58	57.06	0.62	0.76
4	A'	2961	2827	106.78	112.84	0.27	0.42
5	A'	1622	1548	78.69	60.56	0.34	0.51
6	A'	1544	1474	2.03	1.86	0.35	0.52
7	A'	1474	1408	9.24	20.77	0.58	0.73
8	A'	1440	1375	26.22	88.04	0.24	0.39
9	A'	1400	1337	9.82	8.99	0.72	0.84
10	A'	1268	1210	3.23	2.84	0.69	0.82
11	A'	1254	1197	28.98	6.27	0.51	0.68
12	A'	1176	1123	10.52	11.07	0.16	0.27
13	A'	1060	1012	5.86	6.93	0.73	0.84
14	A'	1046	999	18.63	1.30	0.32	0.48
15	A'	920	879	2.37	5.47	0.45	0.62
16	A'	900	860	18.92	6.09	0.28	0.43
17	A'	744	711	61.74	2.05	0.71	0.83
18	A'	485	463	1.25	6.33	0.31	0.47
19	A'	190	181	2.80	1.12	0.64	0.78
20	A"	1046	999	0.10	6.36	0.75	0.86
21	A"	832	794	2.65	0.63	0.75	0.86
22	A"	800	764	9.65	0.93	0.75	0.86
23	A"	753	719	77.84	1.19	0.75	0.86
24	A"	648	619	3.31	2.92	0.75	0.86
25	A"	607	579	4.69	0.33	0.75	0.86
26	A"	283	271	12.41	0.81	0.75	0.86
27	A"	134	128	0.57	1.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17250.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16471.0 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 MP2=FULL/3-21G

A	B	C
0.26281	0.06713	0.05347

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.542	-0.925
C2	-0.566	-1.801
C3	-1.741	-1.082
C4	0.000	0.379
C5	-1.381	0.314
C6	0.897	1.537
O7	2.150	1.504
H8	-0.327	-2.851
H9	-2.738	-1.495
H10	-2.056	1.157
H11	0.331	2.485

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4129	2.2883	1.4119	2.2876	2.4868	2.9122	2.1131	3.3290	3.3296	3.4167
C2	1.4129		1.3774	2.2525	2.2670	3.6445	4.2775	1.0766	2.1934	3.3129	4.3795
C3	2.2883	1.3774		2.2728	1.4420	3.7172	4.6714	2.2644	1.0788	2.2620	4.1256
C4	1.4119	2.2525	2.2728		1.3826	1.4646	2.4260	3.2464	3.3174	2.1985	2.1323
C5	2.2876	2.2670	1.4420	1.3826		2.5856	3.7257	3.3360	2.2608	1.0803	2.7650
C6	2.4868	3.6445	3.7172	1.4646	2.5856		1.2529	4.5551	4.7329	2.9774	1.1051
O7	2.9122	4.2775	4.6714	2.4260	3.7257	1.2529		5.0094	5.7336	4.2198	2.0670
H8	2.1131	1.0766	2.2644	3.2464	3.3360	4.5551	5.0094		2.7665	4.3657	5.3767
H9	3.3290	2.1934	1.0788	3.3174	2.2608	4.7329	5.7336	2.7665		2.7382	5.0254
H10	3.3296	3.3129	2.2620	2.1985	1.0803	2.9774	4.2198	4.3657	2.7382		2.7312
H11	3.4167	4.3795	4.1256	2.1323	2.7650	1.1051	2.0670	5.3767	5.0254	2.7312

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.187	O1	C2	H8	115.506
O1	C4	C5	109.888	O1	C4	C6	119.645
C2	O1	C4	105.769	C2	C3	C5	107.020
C2	C3	H9	126.079	C3	C2	H8	134.307
C3	C5	C4	107.137	C3	C5	H10	126.894
C4	C5	H10	125.969	C4	C6	O7	126.266
C4	C6	H11	111.388	C5	C3	H9	126.901
C5	C4	C6	130.467	O7	C6	H11	122.347

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-340.137683
Energy at 298.15K	-340.142422
HF Energy	-339.433617
Nuclear repulsion energy	265.872892

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=FULL/3-21G

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'	3333	3182	0.07	114.59	0.16	0.27
2	A'	3303	3153	0.63	46.88	0.21	0.35
3	A'	3289	3141	0.37	65.50	0.75	0.86
4	A'	3010	2874	97.11	120.32	0.27	0.42
5	A'	1618	1545	47.22	40.70	0.38	0.55
6	A'	1566	1495	31.68	26.68	0.28	0.44
7	A'	1468	1401	39.11	119.76	0.29	0.46
8	A'	1446	1380	1.98	11.20	0.68	0.81
9	A'	1392	1330	9.01	15.74	0.49	0.66
10	A'	1273	1215	31.25	3.95	0.70	0.82
11	A'	1219	1164	14.77	1.40	0.39	0.56
12	A'	1173	1120	9.19	12.02	0.14	0.25
13	A'	1056	1008	2.80	7.97	0.74	0.85
14	A'	1037	990	16.65	0.63	0.38	0.55
15	A'	934	892	8.42	4.48	0.18	0.30
16	A'	910	869	5.25	6.36	0.68	0.81
17	A'	753	719	67.58	2.37	0.75	0.86
18	A'	481	459	1.01	6.39	0.35	0.52
19	A'	182	174	5.96	0.32	0.45	0.62
20	A"	1055	1007	0.17	7.21	0.75	0.86
21	A"	834	797	2.32	0.77	0.75	0.86
22	A"	814	778	15.98	1.16	0.75	0.86
23	A"	748	715	70.66	1.23	0.75	0.86
24	A"	643	613	1.69	0.99	0.75	0.86
25	A"	610	582	8.34	0.65	0.75	0.86
26	A"	264	252	15.49	2.08	0.75	0.86
27	A"	155	148	1.72	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17281.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16500.8 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 MP2=FULL/3-21G

A	B	C
0.26508	0.06584	0.05274

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.303	-0.242
C2	1.132	-1.646
C3	-0.210	-1.957
C4	0.000	0.301
C5	-0.937	-0.711
C6	-0.128	1.760
O7	-1.227	2.365
H8	2.040	-2.224
H9	-0.629	-2.952
H10	-2.007	-0.572
H11	0.843	2.280

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4147	2.2880	1.4117	2.2884	2.4603	3.6324	2.1152	3.3284	3.3267	2.5631
C2	1.4147		1.3779	2.2521	2.2699	3.6312	4.6530	1.0765	2.1924	3.3174	3.9363
C3	2.2880	1.3779		2.2683	1.4425	3.7181	4.4403	2.2659	1.0788	2.2686	4.3661
C4	1.4117	2.2521	2.2683		1.3790	1.4642	2.4009	3.2464	3.3130	2.1888	2.1507
C5	2.2884	2.2699	1.4425	1.3790		2.5997	3.0896	3.3389	2.2615	1.0795	3.4801
C6	2.4603	3.6312	3.7181	1.4642	2.5997		1.2545	4.5356	4.7379	2.9949	1.1012
O7	3.6324	4.6530	4.4403	2.4009	3.0896	1.2545		5.6331	5.3500	3.0391	2.0712
H8	2.1152	1.0765	2.2659	3.2464	3.3389	4.5356	5.6331		2.7663	4.3710	4.6606
H9	3.3284	2.1924	1.0788	3.3130	2.2615	4.7379	5.3500	2.7663		2.7494	5.4346
H10	3.3267	3.3174	2.2686	2.1888	1.0795	2.9949	3.0391	4.3710	2.7494		4.0318
H11	2.5631	3.9363	4.3661	2.1507	3.4801	1.1012	2.0712	4.6606	5.4346	4.0318

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.022	O1	C2	H8	115.551
O1	C4	C5	110.169	O1	C4	C6	117.620
C2	O1	C4	105.653	C2	C3	C5	107.160
C2	C3	H9	125.916	C3	C2	H8	134.427
C3	C5	C4	106.996	C3	C5	H10	127.612
C4	C5	H10	125.392	C4	C6	O7	123.857
C4	C6	H11	113.171	C5	C3	H9	126.924
C5	C4	C6	132.211	O7	C6	H11	122.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)