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/CEP-121G

	hartrees
Energy at 0K	-61.637353
Energy at 298.15K
HF Energy	-60.950041
Nuclear repulsion energy	134.805129

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/CEP-121G

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'	3257	3179	0.80	130.93	0.16	0.28
2	A'	3221	3144	1.31	77.75	0.27	0.42
3	A'	3203	3126	2.90	64.79	0.64	0.78
4	A'	2962	2891	92.74	138.42	0.26	0.41
5	A'	1585	1547	137.29	159.57	0.28	0.43
6	A'	1503	1467	9.03	26.99	0.24	0.38
7	A'	1441	1406	29.14	85.06	0.38	0.55
8	A'	1397	1364	10.81	63.97	0.21	0.35
9	A'	1356	1324	1.21	11.15	0.20	0.33
10	A'	1253	1223	20.15	4.54	0.61	0.76
11	A'	1224	1195	7.90	3.27	0.48	0.65
12	A'	1148	1120	15.80	17.54	0.10	0.19
13	A'	1051	1026	15.86	7.85	0.71	0.83
14	A'	1022	997	22.65	3.41	0.44	0.61
15	A'	885	864	5.68	7.30	0.30	0.46
16	A'	872	851	15.21	8.70	0.36	0.53
17	A'	725	707	61.51	3.55	0.73	0.85
18	A'	480	468	1.68	9.15	0.29	0.45
19	A'	197	192	4.46	1.56	0.63	0.78
20	A"	929	907	0.46	3.50	0.75	0.86
21	A"	706	689	69.89	0.04	0.75	0.86
22	A"	658	642	19.20	0.23	0.75	0.86
23	A"	639	623	15.71	0.31	0.75	0.86
24	A"	565	552	14.05	1.36	0.75	0.86
25	A"	255	249	15.00	0.65	0.75	0.86
26	A"	122	119	1.35	1.16	0.75	0.86
27	A"	167i	163i	3.14	0.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16244.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15854.4 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/CEP-121G

A	B	C
0.25555	0.06573	0.05228

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.523	-0.932
C2	-0.597	-1.806
C3	-1.786	-1.064
C4	0.000	0.394
C5	-1.408	0.343
C6	0.940	1.542
O7	2.214	1.450
H8	-0.357	-2.863
H9	-2.793	-1.473
H10	-2.074	1.204
H11	0.442	2.534

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4203	2.3127	1.4258	2.3145	2.5097	2.9212	2.1213	3.3595	3.3626	3.4671
C2	1.4203		1.4010	2.2794	2.2969	3.6841	4.3011	1.0842	2.2205	3.3524	4.4621
C3	2.3127	1.4010		2.3058	1.4573	3.7718	4.7242	2.2975	1.0867	2.2866	4.2319
C4	1.4258	2.2794	2.3058		1.4093	1.4840	2.4525	3.2763	3.3596	2.2262	2.1848
C5	2.3145	2.2969	1.4573	1.4093		2.6369	3.7873	3.3742	2.2839	1.0880	2.8673
C6	2.5097	3.6841	3.7718	1.4840	2.6369		1.2768	4.5920	4.7988	3.0327	1.1097
O7	2.9212	4.3011	4.7242	2.4525	3.7873	1.2768		5.0204	5.7973	4.2943	2.0771
H8	2.1213	1.0842	2.2975	3.2763	3.3742	4.5920	5.0204		2.8047	4.4146	5.4553
H9	3.3595	2.2205	1.0867	3.3596	2.2839	4.7988	5.7973	2.8047		2.7723	5.1496
H10	3.3626	3.3524	2.2866	2.2262	1.0880	3.0327	4.2943	4.4146	2.7723		2.8451
H11	3.4671	4.4621	4.2319	2.1848	2.8673	1.1097	2.0771	5.4553	5.1496	2.8451

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.110	O1	C2	H8	115.110
O1	C4	C5	109.447	O1	C4	C6	119.177
C2	O1	C4	106.425	C2	C3	C5	106.930
C2	C3	H9	125.937	C3	C2	H8	134.780
C3	C5	C4	107.088	C3	C5	H10	127.286
C4	C5	H10	125.626	C4	C6	O7	125.155
C4	C6	H11	114.001	C5	C3	H9	127.133
C5	C4	C6	131.376	O7	C6	H11	120.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-61.640395
Energy at 298.15K
HF Energy	-60.954728
Nuclear repulsion energy	134.408265

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/CEP-121G

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'	3257	3178	0.98	138.20	0.16	0.28
2	A'	3226	3149	0.45	57.51	0.18	0.30
3	A'	3211	3133	1.82	71.47	0.73	0.85
4	A'	3009	2937	69.63	132.07	0.25	0.40
5	A'	1566	1529	155.07	209.52	0.30	0.46
6	A'	1538	1502	2.00	0.50	0.39	0.56
7	A'	1446	1411	29.69	184.76	0.30	0.46
8	A'	1399	1365	6.29	19.35	0.13	0.24
9	A'	1359	1326	7.33	20.45	0.50	0.67
10	A'	1249	1219	25.53	2.36	0.74	0.85
11	A'	1184	1155	17.90	2.45	0.26	0.41
12	A'	1143	1116	8.55	22.48	0.10	0.19
13	A'	1046	1020	9.56	9.50	0.73	0.85
14	A'	1013	989	24.48	3.44	0.72	0.83
15	A'	903	882	11.90	8.05	0.15	0.26
16	A'	878	857	3.27	7.72	0.75	0.86
17	A'	733	715	65.57	3.05	0.74	0.85
18	A'	470	458	1.73	9.31	0.34	0.50
19	A'	196	191	7.74	0.61	0.53	0.70
20	A"	950	927	0.40	4.44	0.75	0.86
21	A"	718	700	66.25	0.03	0.75	0.86
22	A"	660	644	4.59	0.38	0.75	0.86
23	A"	636	621	35.62	0.05	0.75	0.86
24	A"	561	547	12.81	1.22	0.75	0.86
25	A"	231	225	17.20	1.72	0.75	0.86
26	A"	137	134	5.17	0.70	0.75	0.86
27	A"	173i	169i	1.27	0.04	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16271.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15880.6 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 MP2/CEP-121G

A	B	C
0.25830	0.06398	0.05128

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.278	-0.343
C2	1.021	-1.741
C3	-0.362	-1.970
C4	0.000	0.302
C5	-1.017	-0.668
C6	0.028	1.786
O7	-1.032	2.502
H8	1.901	-2.375
H9	-0.843	-2.944
H10	-2.082	-0.455
H11	1.034	2.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4212	2.3096	1.4317	2.3175	2.4692	3.6648	2.1247	3.3563	3.3622	2.6014
C2	1.4212		1.4015	2.2844	2.3031	3.6645	4.7137	1.0842	2.2190	3.3595	3.9877
C3	2.3096	1.4015		2.3011	1.4576	3.7765	4.5221	2.2985	1.0868	2.2929	4.4415
C4	1.4317	2.2844	2.3011		1.4056	1.4841	2.4297	3.2833	3.3544	2.2159	2.2018
C5	2.3175	2.3031	1.4576	1.4056		2.6674	3.1701	3.3802	2.2828	1.0868	3.5636
C6	2.4692	3.6645	3.7765	1.4841	2.6674		1.2790	4.5629	4.8101	3.0784	1.1059
O7	3.6648	4.7137	4.5221	2.4297	3.1701	1.2790		5.6906	5.4496	3.1380	2.0812
H8	2.1247	1.0842	2.2985	3.2833	3.3802	4.5629	5.6906		2.8029	4.4219	4.7018
H9	3.3563	2.2190	1.0868	3.3544	2.2828	4.8101	5.4496	2.8029		2.7807	5.5198
H10	3.3622	3.3595	2.2929	2.2159	1.0868	3.0784	3.1380	4.4219	2.7807		4.1240
H11	2.6014	3.9877	4.4415	2.2018	3.5636	1.1059	2.0812	4.7018	5.5198	4.1240

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.812	O1	C2	H8	115.338
O1	C4	C5	109.528	O1	C4	C6	115.726
C2	O1	C4	106.397	C2	C3	C5	107.309
C2	C3	H9	125.716	C3	C2	H8	134.850
C3	C5	C4	106.953	C3	C5	H10	128.024
C4	C5	H10	125.023	C4	C6	O7	122.951
C4	C6	H11	115.679	C5	C3	H9	126.975
C5	C4	C6	134.745	O7	C6	H11	121.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)