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/6-31G*

	hartrees
Energy at 0K	-342.368123
Energy at 298.15K	-342.372854
HF Energy	-341.348850
Nuclear repulsion energy	271.164435

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/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'	3339	3146	0.01	129.98	0.14	0.25
2	A'	3316	3124	0.16	64.88	0.38	0.55
3	A'	3301	3110	0.93	66.89	0.58	0.73
4	A'	2999	2826	101.40	121.37	0.29	0.45
5	A'	1763	1662	176.58	121.40	0.30	0.47
6	A'	1618	1524	4.56	0.23	0.38	0.55
7	A'	1538	1449	37.33	88.38	0.34	0.51
8	A'	1469	1384	20.71	34.07	0.36	0.52
9	A'	1423	1341	1.01	14.14	0.12	0.22
10	A'	1358	1280	23.69	7.44	0.29	0.45
11	A'	1277	1204	13.14	5.93	0.48	0.65
12	A'	1231	1160	18.06	5.05	0.14	0.24
13	A'	1130	1065	5.06	7.24	0.47	0.64
14	A'	1076	1014	33.64	3.98	0.34	0.50
15	A'	960	905	17.70	4.40	0.14	0.25
16	A'	900	848	8.28	6.31	0.72	0.84
17	A'	773	728	62.70	1.93	0.75	0.86
18	A'	503	474	1.33	6.12	0.31	0.47
19	A'	202	190	5.08	0.95	0.65	0.79
20	A"	1001	943	0.00	5.74	0.75	0.86
21	A"	810	763	1.71	1.07	0.75	0.86
22	A"	791	745	17.71	1.00	0.75	0.86
23	A"	752	708	54.94	0.63	0.75	0.86
24	A"	640	603	6.77	2.31	0.75	0.86
25	A"	575	542	1.21	0.04	0.75	0.86
26	A"	278	262	11.03	0.71	0.75	0.86
27	A"	128	121	1.55	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17574.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16559.0 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/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
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.884	O1	C2	H8	115.521
O1	C4	C5	110.056	O1	C4	C6	118.437
C2	O1	C4	106.629	C2	C3	C5	106.037
C2	C3	H9	126.254	C3	C2	H8	133.595
C3	C5	C4	106.393	C3	C5	H10	127.613
C4	C5	H10	125.994	C4	C6	O7	124.549
C4	C6	H11	113.737	C5	C3	H9	127.709
C5	C4	C6	131.507	O7	C6	H11	121.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-342.369783
Energy at 298.15K	-342.374493
HF Energy	-341.351173
Nuclear repulsion energy	270.269021

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/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'	3339	3146	0.03	135.62	0.15	0.26
2	A'	3321	3129	0.96	43.87	0.20	0.33
3	A'	3309	3118	0.49	76.22	0.74	0.85
4	A'	3024	2849	90.27	127.19	0.28	0.44
5	A'	1758	1656	148.85	108.49	0.33	0.50
6	A'	1630	1536	39.79	15.37	0.31	0.47
7	A'	1535	1447	64.89	157.68	0.31	0.48
8	A'	1475	1389	0.91	5.44	0.73	0.85
9	A'	1429	1346	12.67	20.16	0.39	0.56
10	A'	1304	1229	12.64	7.32	0.16	0.27
11	A'	1291	1216	25.90	3.35	0.62	0.77
12	A'	1213	1143	10.25	5.03	0.12	0.21
13	A'	1133	1067	12.15	9.48	0.50	0.66
14	A'	1067	1005	33.44	1.86	0.21	0.35
15	A'	976	919	9.24	4.30	0.17	0.29
16	A'	900	848	5.38	5.39	0.75	0.86
17	A'	762	717	67.08	2.38	0.75	0.85
18	A'	500	471	0.78	5.44	0.36	0.53
19	A'	201	190	7.16	0.33	0.43	0.60
20	A"	1007	949	0.05	6.69	0.75	0.86
21	A"	819	771	0.01	1.11	0.75	0.86
22	A"	801	755	26.83	1.04	0.75	0.86
23	A"	741	698	47.52	0.62	0.75	0.86
24	A"	634	597	7.16	1.49	0.75	0.86
25	A"	572	539	1.48	0.06	0.75	0.86
26	A"	241	227	12.50	1.68	0.75	0.86
27	A"	152	143	3.09	1.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17565.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16549.9 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	110.589	O1	C2	H8	115.675
O1	C4	C5	110.122	O1	C4	C6	116.880
C2	O1	C4	106.629	C2	C3	C5	106.391
C2	C3	H9	126.030	C3	C2	H8	133.735
C3	C5	C4	106.268	C3	C5	H10	128.470
C4	C5	H10	125.261	C4	C6	O7	122.855
C4	C6	H11	115.108	C5	C3	H9	127.579
C5	C4	C6	132.997	O7	C6	H11	122.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)