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 G3

	hartrees
Energy at 0K	-343.129476
Energy at 298.15K	-343.122859
Nuclear repulsion energy	274.291291

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 HF/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'	3483	3282	1.94	114.24	0.15	0.26
2	A'	3452	3253	1.09	66.34	0.30	0.46
3	A'	3437	3239	3.27	72.95	0.65	0.79
4	A'	3184	3000	99.06	107.35	0.32	0.48
5	A'	2008	1892	406.44	152.41	0.31	0.48
6	A'	1788	1684	4.81	30.31	0.42	0.59
7	A'	1664	1568	60.77	132.66	0.30	0.46
8	A'	1568	1477	47.58	61.15	0.38	0.55
9	A'	1536	1447	4.00	10.81	0.11	0.20
10	A'	1410	1328	50.32	5.24	0.47	0.64
11	A'	1355	1276	16.42	20.50	0.43	0.61
12	A'	1298	1223	20.44	5.66	0.25	0.41
13	A'	1213	1143	6.89	13.98	0.58	0.73
14	A'	1109	1045	36.43	12.30	0.45	0.63
15	A'	1039	978	29.74	3.59	0.13	0.22
16	A'	973	917	13.43	8.59	0.71	0.83
17	A'	823	775	85.54	1.92	0.73	0.84
18	A'	537	506	1.48	4.97	0.31	0.47
19	A'	220	207	7.92	0.98	0.64	0.78
20	A"	1128	1063	0.40	9.87	0.75	0.86
21	A"	1026	967	1.02	2.22	0.75	0.86
22	A"	972	915	6.96	1.07	0.75	0.86
23	A"	876	826	62.54	0.78	0.75	0.86
24	A"	703	663	3.82	3.74	0.75	0.86
25	A"	658	620	11.69	0.78	0.75	0.86
26	A"	303	285	17.01	0.93	0.75	0.86
27	A"	142	134	3.49	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18952.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 17856.8 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/6-31G*

A	B	C
0.27037	0.07011	0.05567

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.494	-0.896
C2	-0.579	-1.729
C3	-1.750	-1.018
C4	0.000	0.377
C5	-1.377	0.349
C6	0.942	1.486
O7	2.163	1.362
H8	-0.349	-2.784
H9	-2.749	-1.431
H10	-2.031	1.212
H11	0.458	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3584	2.2468	1.3647	2.2473	2.4233	2.8075	2.0678	3.2863	3.2885	3.3784
C2	1.3584		1.3698	2.1837	2.2259	3.5566	4.1316	1.0800	2.1900	3.2794	4.3374
C3	2.2468	1.3698		2.2374	1.4164	3.6764	4.5794	2.2546	1.0809	2.2469	4.1386
C4	1.3647	2.1837	2.2374		1.3778	1.4555	2.3767	3.1799	3.2897	2.1959	2.1553
C5	2.2473	2.2259	1.4164	1.3778		2.5835	3.6825	3.2976	2.2467	1.0822	2.8147
C6	2.4233	3.5566	3.6764	1.4555	2.5835		1.2268	4.4608	4.7044	2.9861	1.1083
O7	2.8075	4.1316	4.5794	2.3767	3.6825	1.2268		4.8472	5.6500	4.1967	2.0403
H8	2.0678	1.0800	2.2546	3.1799	3.2976	4.4608	4.8472		2.7553	4.3353	5.3282
H9	3.2863	2.1900	1.0809	3.2897	2.2467	4.7044	5.6500	2.7553		2.7381	5.0596
H10	3.2885	3.2794	2.2469	2.1959	1.0822	2.9861	4.1967	4.3353	2.7381		2.7950
H11	3.3784	4.3374	4.1386	2.1553	2.8147	1.1083	2.0403	5.3282	5.0596	2.7950

picture of furfural state 1 conformation 1

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at G3

	hartrees
Energy at 0K	-343.130737
Energy at 298.15K	-343.136266
Nuclear repulsion energy	273.375123

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 HF/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'	3483	3281	2.07	119.02	0.15	0.27
2	A'	3463	3262	0.04	42.80	0.21	0.35
3	A'	3445	3246	2.37	81.76	0.68	0.81
4	A'	3205	3020	92.44	118.76	0.31	0.47
5	A'	1999	1883	340.87	99.76	0.33	0.50
6	A'	1796	1692	49.90	52.59	0.38	0.56
7	A'	1655	1559	126.08	222.16	0.29	0.45
8	A'	1580	1489	14.96	22.71	0.57	0.73
9	A'	1526	1437	14.95	23.19	0.42	0.59
10	A'	1376	1297	21.94	6.59	0.67	0.80
11	A'	1347	1269	20.02	5.31	0.15	0.26
12	A'	1279	1205	29.00	7.78	0.15	0.25
13	A'	1213	1143	24.05	17.40	0.65	0.79
14	A'	1105	1041	29.39	12.52	0.41	0.58
15	A'	1054	993	17.22	4.31	0.27	0.42
16	A'	972	916	10.21	7.48	0.74	0.85
17	A'	814	767	107.96	2.84	0.74	0.85
18	A'	530	499	1.94	3.78	0.33	0.50
19	A'	224	211	7.92	0.43	0.46	0.63
20	A"	1137	1071	0.86	11.09	0.75	0.86
21	A"	1030	970	1.66	3.33	0.75	0.86
22	A"	982	926	6.34	0.67	0.75	0.86
23	A"	878	827	59.53	0.83	0.75	0.86
24	A"	694	654	3.34	1.92	0.75	0.86
25	A"	658	620	15.41	1.25	0.75	0.86
26	A"	260	245	16.27	1.84	0.75	0.86
27	A"	162	152	7.91	0.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18932.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 17838.1 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=FULL/6-31G*

A	B	C
0.27164	0.06827	0.05456

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.258	-0.252
C2	1.101	-1.602
C3	-0.229	-1.933
C4	0.000	0.288
C5	-0.945	-0.712
C6	-0.092	1.741
O7	-1.164	2.341
H8	2.014	-2.179
H9	-0.635	-2.935
H10	-2.015	-0.559
H11	0.878	2.273

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3595	2.2444	1.3688	2.2498	2.4072	3.5478	2.0704	3.2837	3.2872	2.5536
C2	1.3595		1.3706	2.1879	2.2311	3.5501	4.5474	1.0799	2.1887	3.2861	3.8820
C3	2.2444	1.3706		2.2334	1.4157	3.6770	4.3751	2.2564	1.0811	2.2535	4.3498
C4	1.3688	2.1879	2.2334		1.3757	1.4558	2.3596	3.1851	3.2856	2.1862	2.1704
C5	2.2498	2.2311	1.4157	1.3757		2.5968	3.0604	3.3025	2.2450	1.0813	3.4975
C6	2.4072	3.5501	3.6770	1.4558	2.5968		1.2282	4.4504	4.7078	2.9983	1.1065
O7	3.5478	4.5474	4.3751	2.3596	3.0604	1.2282		5.5255	5.3025	3.0223	2.0432
H8	2.0704	1.0799	2.2564	3.1851	3.3025	4.4504	5.5255		2.7547	4.3426	4.5952
H9	3.2837	2.1887	1.0811	3.2856	2.2450	4.7078	5.3025	2.7547		2.7477	5.4238
H10	3.2872	3.2861	2.2535	2.1862	1.0813	2.9983	3.0223	4.3426	2.7477		4.0488
H11	2.5536	3.8820	4.3498	2.1704	3.4975	1.1065	2.0432	4.5952	5.4238	4.0488

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.177	O1	C2	H8	116.236
O1	C4	C5	110.275	O1	C4	C6	117.246
C2	O1	C4	107.093	C2	C3	C5	105.528
C2	C3	H9	126.737	C3	C2	H8	132.588
C3	C5	C4	105.927	C3	C5	H10	128.233
C4	C5	H10	125.840	C4	C6	O7	123.296
C4	C6	H11	114.794	C5	C3	H9	127.735
C5	C4	C6	132.479	O7	C6	H11	121.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: G3

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: G3

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)