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 MP2/3-21G

	hartrees
Energy at 0K	-340.122750
Energy at 298.15K	-340.127486
HF Energy	-339.428114
Nuclear repulsion energy	266.239674

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 MP2/3-21G

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	3180	0.04	110.77	0.16	0.27
2	A'	3298	3148	0.16	63.07	0.34	0.51
3	A'	3281	3132	0.59	57.12	0.62	0.76
4	A'	2961	2826	106.93	112.87	0.27	0.42
5	A'	1621	1547	78.88	60.44	0.34	0.51
6	A'	1544	1474	2.02	1.87	0.35	0.52
7	A'	1474	1407	9.24	20.72	0.58	0.73
8	A'	1440	1374	26.27	88.13	0.25	0.39
9	A'	1400	1336	9.78	8.94	0.72	0.84
10	A'	1267	1210	3.20	2.88	0.69	0.82
11	A'	1253	1196	29.08	6.21	0.51	0.68
12	A'	1176	1123	10.44	11.09	0.16	0.27
13	A'	1060	1012	6.35	6.88	0.73	0.84
14	A'	1045	998	18.21	1.35	0.34	0.51
15	A'	920	878	2.33	5.46	0.45	0.62
16	A'	900	859	18.96	6.10	0.27	0.43
17	A'	744	710	61.78	2.05	0.71	0.83
18	A'	485	463	1.25	6.34	0.31	0.47
19	A'	190	181	2.80	1.12	0.64	0.78
20	A"	1046	998	0.10	6.36	0.75	0.86
21	A"	831	793	2.73	0.64	0.75	0.86
22	A"	799	762	9.72	0.94	0.75	0.86
23	A"	752	718	77.64	1.19	0.75	0.86
24	A"	648	618	3.43	2.92	0.75	0.86
25	A"	607	579	4.64	0.33	0.75	0.86
26	A"	283	270	12.42	0.81	0.75	0.86
27	A"	134	128	0.57	1.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17244.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 16460.3 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 MP2/3-21G

A	B	C
0.26273	0.06711	0.05345

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.543	-0.925
C2	-0.566	-1.802
C3	-1.741	-1.083
C4	0.000	0.379
C5	-1.381	0.314
C6	0.897	1.537
O7	2.149	1.505
H8	-0.326	-2.852
H9	-2.738	-1.495
H10	-2.056	1.157
H11	0.330	2.486

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4132	2.2888	1.4122	2.2881	2.4874	2.9130	2.1134	3.3295	3.3301	3.4172
C2	1.4132		1.3776	2.2529	2.2673	3.6453	4.2785	1.0767	2.1936	3.3134	4.3800
C3	2.2888	1.3776		2.2732	1.4422	3.7178	4.6723	2.2647	1.0789	2.2623	4.1257
C4	1.4122	2.2529	2.2732		1.3828	1.4649	2.4264	3.2469	3.3178	2.1988	2.1324
C5	2.2881	2.2673	1.4422	1.3828		2.5859	3.7262	3.3365	2.2611	1.0804	2.7649
C6	2.4874	3.6453	3.7178	1.4649	2.5859		1.2529	4.5560	4.7335	2.9776	1.1052
O7	2.9130	4.2785	4.6723	2.4264	3.7262	1.2529		5.0106	5.7346	4.2202	2.0673
H8	2.1134	1.0767	2.2647	3.2469	3.3365	4.5560	5.0106		2.7668	4.3662	5.3774
H9	3.3295	2.1936	1.0789	3.3178	2.2611	4.7335	5.7346	2.7668		2.7386	5.0256
H10	3.3301	3.3134	2.2623	2.1988	1.0804	2.9776	4.2202	4.3662	2.7386		2.7309
H11	3.4172	4.3800	4.1257	2.1324	2.7649	1.1052	2.0673	5.3774	5.0256	2.7309

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.188	O1	C2	H8	115.503
O1	C4	C5	109.890	O1	C4	C6	119.656
C2	O1	C4	105.763	C2	C3	C5	107.023
C2	C3	H9	126.076	C3	C2	H8	134.309
C3	C5	C4	107.136	C3	C5	H10	126.894
C4	C5	H10	125.970	C4	C6	O7	126.272
C4	C6	H11	111.367	C5	C3	H9	126.901
C5	C4	C6	130.454	O7	C6	H11	122.360

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-340.125586
Energy at 298.15K	-340.130322
HF Energy	-339.433518
Nuclear repulsion energy	265.830078

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 MP2/3-21G

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	3180	0.07	114.75	0.16	0.27
2	A'	3302	3152	0.62	46.84	0.21	0.35
3	A'	3289	3139	0.38	65.63	0.75	0.86
4	A'	3010	2873	97.27	120.39	0.27	0.42
5	A'	1617	1544	47.21	40.50	0.38	0.55
6	A'	1565	1494	31.83	26.69	0.28	0.44
7	A'	1467	1400	39.15	119.83	0.29	0.46
8	A'	1445	1380	2.00	11.23	0.68	0.81
9	A'	1392	1329	8.99	15.66	0.49	0.66
10	A'	1273	1215	31.26	3.94	0.70	0.82
11	A'	1219	1163	14.75	1.40	0.39	0.56
12	A'	1173	1120	9.14	12.02	0.14	0.25
13	A'	1055	1007	2.97	7.92	0.74	0.85
14	A'	1037	990	16.50	0.66	0.40	0.57
15	A'	933	891	8.44	4.48	0.18	0.30
16	A'	910	869	5.26	6.37	0.68	0.81
17	A'	753	719	67.67	2.37	0.75	0.86
18	A'	481	459	1.01	6.40	0.35	0.52
19	A'	182	174	5.96	0.32	0.45	0.62
20	A"	1054	1006	0.17	7.22	0.75	0.86
21	A"	834	796	2.41	0.78	0.75	0.86
22	A"	813	776	16.04	1.16	0.75	0.86
23	A"	747	713	70.49	1.23	0.75	0.86
24	A"	642	613	1.77	0.99	0.75	0.86
25	A"	609	582	8.33	0.65	0.75	0.86
26	A"	263	251	15.51	2.08	0.75	0.86
27	A"	154	147	1.70	1.34	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17276.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 16490.1 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 MP2/3-21G

A	B	C
0.26499	0.06582	0.05272

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.304	-0.241
C2	1.132	-1.646
C3	-0.210	-1.958
C4	0.000	0.301
C5	-0.937	-0.711
C6	-0.128	1.760
O7	-1.227	2.365
H8	2.040	-2.225
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		1.4150	2.2884	1.4120	2.2888	2.4609	3.6330	2.1156	3.3290	3.3272	2.5634
C2	1.4150		1.3781	2.2525	2.2702	3.6319	4.6537	1.0767	2.1926	3.3179	3.9369
C3	2.2884	1.3781		2.2687	1.4427	3.7187	4.4409	2.2662	1.0789	2.2689	4.3667
C4	1.4120	2.2525	2.2687		1.3792	1.4645	2.4012	3.2469	3.3135	2.1891	2.1509
C5	2.2888	2.2702	1.4427	1.3792		2.6001	3.0900	3.3394	2.2619	1.0796	3.4805
C6	2.4609	3.6319	3.7187	1.4645	2.6001		1.2546	4.5365	4.7387	2.9953	1.1013
O7	3.6330	4.6537	4.4409	2.4012	3.0900	1.2546		5.6340	5.3507	3.0395	2.0715
H8	2.1156	1.0767	2.2662	3.2469	3.3394	4.5365	5.6340		2.7666	4.3716	4.6613
H9	3.3290	2.1926	1.0789	3.3135	2.2619	4.7387	5.3507	2.7666		2.7498	5.4352
H10	3.3272	3.3179	2.2689	2.1891	1.0796	2.9953	3.0395	4.3716	2.7498		4.0323
H11	2.5634	3.9369	4.3667	2.1509	3.4805	1.1013	2.0715	4.6613	5.4352	4.0323

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.023	O1	C2	H8	115.548
O1	C4	C5	110.171	O1	C4	C6	117.623
C2	O1	C4	105.648	C2	C3	C5	107.163
C2	C3	H9	125.913	C3	C2	H8	134.429
C3	C5	C4	106.995	C3	C5	H10	127.612
C4	C5	H10	125.392	C4	C6	O7	123.857
C4	C6	H11	113.158	C5	C3	H9	126.925
C5	C4	C6	132.205	O7	C6	H11	122.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)