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	-341.885657
Energy at 298.15K	-341.890228
HF Energy	-341.184659
Nuclear repulsion energy	265.830339

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'	3328	3185	0.02	117.78	0.17	0.29
2	A'	3287	3145	0.50	80.35	0.27	0.43
3	A'	3268	3126	1.36	61.89	0.60	0.75
4	A'	3001	2872	95.27	131.42	0.26	0.41
5	A'	1636	1565	99.73	111.52	0.31	0.47
6	A'	1555	1488	6.23	17.26	0.29	0.45
7	A'	1484	1419	31.48	82.39	0.37	0.54
8	A'	1432	1371	10.08	38.95	0.20	0.33
9	A'	1394	1334	2.42	8.09	0.37	0.54
10	A'	1285	1229	21.79	3.48	0.57	0.73
11	A'	1260	1206	6.47	4.35	0.66	0.80
12	A'	1173	1122	11.26	12.61	0.15	0.26
13	A'	1076	1029	12.22	6.37	0.65	0.79
14	A'	1041	996	20.00	2.62	0.66	0.79
15	A'	910	870	10.66	6.86	0.19	0.32
16	A'	895	856	13.19	6.72	0.55	0.71
17	A'	746	714	59.45	2.79	0.73	0.84
18	A'	495	474	1.60	7.82	0.33	0.50
19	A'	207	198	4.19	1.41	0.64	0.78
20	A"	975	933	0.28	5.80	0.75	0.86
21	A"	775	741	17.69	0.96	0.75	0.86
22	A"	742	710	6.05	1.28	0.75	0.86
23	A"	708	677	61.28	0.46	0.75	0.86
24	A"	602	576	14.06	1.98	0.75	0.86
25	A"	556	532	0.04	0.08	0.75	0.86
26	A"	261	250	12.68	0.94	0.75	0.86
27	A"	117	112	1.81	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17103.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16364.7 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
0.26067	0.06727	0.05347

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	0.519	-0.921
C2	-0.595	-1.787
C3	-1.765	-1.050
C4	0.000	0.394
C5	-1.391	0.342
C6	0.930	1.523
O7	2.190	1.428
H8	-0.360	-2.842
H9	-2.771	-1.455
H10	-2.059	1.197
H11	0.440	2.515

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4111	2.2879	1.4136	2.2896	2.4783	2.8824	2.1132	3.3327	3.3368	3.4364
C2	1.4111		1.3833	2.2609	2.2735	3.6446	4.2534	1.0808	2.2013	3.3245	4.4248
C3	2.2879	1.3833		2.2805	1.4419	3.7262	4.6672	2.2772	1.0838	2.2663	4.1919
C4	1.4136	2.2609	2.2805		1.3915	1.4628	2.4217	3.2564	3.3306	2.2105	2.1660
C5	2.2896	2.2735	1.4419	1.3915		2.6036	3.7414	3.3472	2.2656	1.0853	2.8411
C6	2.4783	3.6446	3.7262	1.4628	2.6036		1.2635	4.5522	4.7497	3.0071	1.1057
O7	2.8824	4.2534	4.6672	2.4217	3.7414	1.2635		4.9739	5.7371	4.2555	2.0594
H8	2.1132	1.0808	2.2772	3.2564	3.3472	4.5522	4.9739		2.7813	4.3823	5.4166
H9	3.3327	2.2013	1.0838	3.3306	2.2656	4.7497	5.7371	2.7813		2.7452	5.1054
H10	3.3368	3.3245	2.2663	2.2105	1.0853	3.0071	4.2555	4.3823	2.7452		2.8259
H11	3.4364	4.4248	4.1919	2.1660	2.8411	1.1057	2.0594	5.4166	5.1054	2.8259

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.912	O1	C2	H8	115.365
O1	C4	C5	109.420	O1	C4	C6	118.982
C2	O1	C4	106.337	C2	C3	C5	107.150
C2	C3	H9	125.885	C3	C2	H8	134.723
C3	C5	C4	107.181	C3	C5	H10	126.899
C4	C5	H10	125.920	C4	C6	O7	125.156
C4	C6	H11	114.256	C5	C3	H9	126.965
C5	C4	C6	131.599	O7	C6	H11	120.588

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	-341.888381
Energy at 298.15K	-341.892935
HF Energy	-341.189734
Nuclear repulsion energy	265.083520

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'	3328	3184	0.03	123.60	0.17	0.29
2	A'	3291	3148	0.49	63.51	0.18	0.30
3	A'	3276	3135	0.86	67.67	0.75	0.86
4	A'	3047	2915	75.79	128.82	0.25	0.40
5	A'	1616	1546	108.32	143.31	0.33	0.50
6	A'	1587	1519	7.19	2.51	0.20	0.33
7	A'	1491	1426	35.51	150.55	0.32	0.48
8	A'	1428	1366	3.27	8.45	0.16	0.27
9	A'	1391	1331	9.59	15.19	0.51	0.68
10	A'	1280	1224	26.00	2.98	0.75	0.86
11	A'	1216	1163	15.91	1.34	0.35	0.52
12	A'	1171	1120	7.53	14.68	0.13	0.24
13	A'	1070	1024	8.66	6.95	0.68	0.81
14	A'	1034	990	18.43	3.72	0.75	0.86
15	A'	932	892	12.59	6.60	0.18	0.30
16	A'	898	859	4.71	6.33	0.75	0.86
17	A'	752	719	66.45	2.71	0.74	0.85
18	A'	484	463	1.57	8.06	0.36	0.53
19	A'	203	194	7.62	0.50	0.54	0.70
20	A"	976	934	0.30	6.33	0.75	0.86
21	A"	780	747	18.12	0.96	0.75	0.86
22	A"	756	723	10.96	1.19	0.75	0.86
23	A"	701	670	56.61	0.50	0.75	0.86
24	A"	597	571	14.70	1.31	0.75	0.86
25	A"	554	530	0.04	0.06	0.75	0.86
26	A"	231	221	15.08	2.13	0.75	0.86
27	A"	139	133	4.97	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17112.5 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 16373.2 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
0.26367	0.06547	0.05245

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	1.274	-0.319
C2	1.036	-1.710
C3	-0.326	-1.950
C4	0.000	0.303
C5	-0.991	-0.670
C6	-0.003	1.767
O7	-1.067	2.451
H8	1.919	-2.333
H9	-0.797	-2.927
H10	-2.059	-0.480
H11	0.988	2.250

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4117	2.2851	1.4172	2.2917	2.4448	3.6262	2.1158	3.3299	3.3360	2.5845
C2	1.4117		1.3837	2.2643	2.2786	3.6288	4.6626	1.0808	2.2001	3.3303	3.9606
C3	2.2851	1.3837		2.2766	1.4423	3.7308	4.4630	2.2782	1.0838	2.2718	4.4010
C4	1.4172	2.2643	2.2766		1.3889	1.4636	2.3984	3.2611	3.3264	2.2025	2.1833
C5	2.2917	2.2786	1.4423	1.3889		2.6294	3.1220	3.3521	2.2647	1.0843	3.5274
C6	2.4448	3.6288	3.7308	1.4636	2.6294		1.2654	4.5282	4.7598	3.0453	1.1022
O7	3.6262	4.6626	4.4630	2.3984	3.1220	1.2654		5.6400	5.3842	3.0942	2.0647
H8	2.1158	1.0808	2.2782	3.2611	3.3521	4.5282	5.6400		2.7802	4.3884	4.6772
H9	3.3299	2.2001	1.0838	3.3264	2.2647	4.7598	5.3842	2.7802		2.7525	5.4756
H10	3.3360	3.3303	2.2718	2.2025	1.0843	3.0453	3.0942	4.3884	2.7525		4.0907
H11	2.5845	3.9606	4.4010	2.1833	3.5274	1.1022	2.0647	4.6772	5.4756	4.0907

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.660	O1	C2	H8	115.543
O1	C4	C5	109.506	O1	C4	C6	116.126
C2	O1	C4	106.342	C2	C3	C5	107.452
C2	C3	H9	125.714	C3	C2	H8	134.797
C3	C5	C4	107.041	C3	C5	H10	127.525
C4	C5	H10	125.434	C4	C6	O7	122.848
C4	C6	H11	115.907	C5	C3	H9	126.834
C5	C4	C6	134.369	O7	C6	H11	121.245

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)