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/6-311G*

	hartrees
Energy at 0K	-342.605360
Energy at 298.15K	-342.610124
HF Energy	-341.423938
Nuclear repulsion energy	271.380201

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/6-311G*

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'	3316	3141	0.06	140.98	0.15	0.26
2	A'	3295	3121	0.07	57.55	0.40	0.57
3	A'	3282	3108	1.22	71.66	0.63	0.77
4	A'	2974	2817	109.90	142.47	0.29	0.45
5	A'	1761	1668	190.20	121.09	0.31	0.48
6	A'	1595	1510	6.01	0.65	0.70	0.82
7	A'	1520	1440	34.02	79.76	0.32	0.48
8	A'	1453	1376	23.90	39.37	0.35	0.52
9	A'	1410	1335	1.25	14.25	0.11	0.20
10	A'	1346	1274	22.55	7.54	0.35	0.52
11	A'	1262	1195	13.16	5.60	0.43	0.60
12	A'	1222	1157	19.19	5.06	0.10	0.18
13	A'	1117	1058	8.20	8.14	0.36	0.52
14	A'	1059	1003	36.07	4.18	0.27	0.43
15	A'	958	907	15.77	3.95	0.13	0.23
16	A'	898	850	7.75	6.60	0.72	0.84
17	A'	774	733	64.46	1.96	0.71	0.83
18	A'	500	474	1.22	6.23	0.30	0.46
19	A'	201	191	4.90	1.02	0.67	0.80
20	A"	1011	958	0.05	3.80	0.75	0.86
21	A"	803	760	0.96	0.44	0.75	0.86
22	A"	789	747	20.05	0.09	0.75	0.86
23	A"	746	707	67.52	0.19	0.75	0.86
24	A"	651	616	4.72	1.81	0.75	0.86
25	A"	579	549	3.01	0.04	0.75	0.86
26	A"	284	269	12.85	0.61	0.75	0.86
27	A"	131	124	1.22	1.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17468.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 16544.1 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/6-311G*

A	B	C
0.27129	0.07000	0.05564

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.504	-0.893
C2	-0.553	-1.736
C3	-1.738	-1.043
C4	0.000	0.367
C5	-1.380	0.331
C6	0.925	1.498
O7	2.138	1.404
H8	-0.309	-2.788
H9	-2.730	-1.471
H10	-2.039	1.189
H11	0.418	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3521	2.2466	1.3571	2.2460	2.4272	2.8188	2.0621	3.2848	3.2855	3.3773
C2	1.3521		1.3731	2.1754	2.2265	3.5558	4.1355	1.0797	2.1930	3.2807	4.3301
C3	2.2466	1.3731		2.2383	1.4196	3.6805	4.5837	2.2558	1.0803	2.2517	4.1330
C4	1.3571	2.1754	2.2383		1.3803	1.4605	2.3760	3.1707	3.2912	2.1977	2.1568
C5	2.2460	2.2265	1.4196	1.3803		2.5834	3.6780	3.2978	2.2514	1.0815	2.8044
C6	2.4272	3.5558	3.6805	1.4605	2.5834		1.2167	4.4598	4.7086	2.9797	1.1088
O7	2.8188	4.1355	4.5837	2.3760	3.6780	1.2167		4.8537	5.6534	4.1823	2.0314
H8	2.0621	1.0797	2.2558	3.1707	3.2978	4.4598	4.8537		2.7563	4.3367	5.3214
H9	3.2848	2.1930	1.0803	3.2912	2.2514	4.7086	5.6534	2.7563		2.7480	5.0541
H10	3.2855	3.2807	2.2517	2.1977	1.0815	2.9797	4.1823	4.3367	2.7480		2.7765
H11	3.3773	4.3301	4.1330	2.1568	2.8044	1.1088	2.0314	5.3214	5.0541	2.7765

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.052	O1	C2	H8	115.532
O1	C4	C5	110.260	O1	C4	C6	118.915
C2	O1	C4	106.826	C2	C3	C5	105.727
C2	C3	H9	126.318	C3	C2	H8	133.416
C3	C5	C4	106.134	C3	C5	H10	127.869
C4	C5	H10	125.997	C4	C6	O7	124.875
C4	C6	H11	113.457	C5	C3	H9	127.955
C5	C4	C6	130.825	O7	C6	H11	121.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-342.606885
Energy at 298.15K	-342.611625
HF Energy	-341.425932
Nuclear repulsion energy	270.542216

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/6-311G*

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'	3317	3141	0.11	146.95	0.15	0.27
2	A'	3300	3126	0.65	37.55	0.24	0.39
3	A'	3288	3114	0.59	79.16	0.75	0.85
4	A'	2996	2838	99.12	150.80	0.29	0.45
5	A'	1756	1663	162.13	106.87	0.34	0.51
6	A'	1606	1521	40.77	18.80	0.31	0.47
7	A'	1515	1435	60.00	150.27	0.29	0.45
8	A'	1462	1385	2.13	5.30	0.74	0.85
9	A'	1411	1337	12.35	23.46	0.38	0.55
10	A'	1294	1226	9.47	7.48	0.15	0.27
11	A'	1276	1208	27.97	2.21	0.75	0.86
12	A'	1204	1141	11.62	5.74	0.13	0.23
13	A'	1122	1062	15.58	10.57	0.37	0.54
14	A'	1053	997	36.33	2.31	0.21	0.34
15	A'	970	919	7.00	3.59	0.16	0.27
16	A'	898	850	5.33	5.43	0.75	0.86
17	A'	761	721	66.08	2.51	0.75	0.86
18	A'	500	473	0.76	5.52	0.37	0.54
19	A'	203	193	7.01	0.40	0.41	0.58
20	A"	1014	961	0.00	4.98	0.75	0.86
21	A"	811	768	0.02	0.43	0.75	0.86
22	A"	796	754	29.14	0.12	0.75	0.86
23	A"	735	696	58.65	0.13	0.75	0.86
24	A"	640	606	5.92	1.04	0.75	0.86
25	A"	574	544	2.86	0.05	0.75	0.86
26	A"	246	233	13.75	1.84	0.75	0.86
27	A"	154	145	2.39	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17450.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 16527.6 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=FULL/6-311G*

A	B	C
0.27208	0.06833	0.05461

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.255	-0.242
C2	1.115	-1.588
C3	-0.213	-1.939
C4	0.000	0.285
C5	-0.942	-0.721
C6	-0.111	1.742
O7	-1.177	2.331
H8	2.034	-2.154
H9	-0.605	-2.945
H10	-2.012	-0.573
H11	0.856	2.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3531	2.2441	1.3616	2.2487	2.4087	3.5405	2.0648	3.2821	3.2841	2.5543
C2	1.3531		1.3740	2.1799	2.2320	3.5481	4.5397	1.0795	2.1920	3.2880	3.8774
C3	2.2441	1.3740		2.2342	1.4188	3.6821	4.3770	2.2577	1.0805	2.2589	4.3533
C4	1.3616	2.1799	2.2342		1.3783	1.4608	2.3600	3.1763	3.2869	2.1872	2.1718
C5	2.2487	2.2320	1.4188	1.3783		2.5995	3.0610	3.3029	2.2494	1.0807	3.4995
C6	2.4087	3.5481	3.6821	1.4608	2.5995		1.2181	4.4475	4.7134	2.9952	1.1073
O7	3.5405	4.5397	4.3770	2.3600	3.0610	1.2181		5.5160	5.3070	3.0209	2.0341
H8	2.0648	1.0795	2.2577	3.1763	3.3029	4.4475	5.5160		2.7559	4.3444	4.5890
H9	3.2821	2.1920	1.0805	3.2869	2.2494	4.7134	5.3070	2.7559		2.7584	5.4271
H10	3.2841	3.2880	2.2589	2.1872	1.0807	2.9952	3.0209	4.3444	2.7584		4.0461
H11	2.5543	3.8774	4.3533	2.1718	3.4995	1.1073	2.0341	4.5890	5.4271	4.0461

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.745	O1	C2	H8	115.707
O1	C4	C5	110.316	O1	C4	C6	117.125
C2	O1	C4	106.836	C2	C3	C5	106.091
C2	C3	H9	126.104	C3	C2	H8	133.548
C3	C5	C4	106.013	C3	C5	H10	128.805
C4	C5	H10	125.182	C4	C6	O7	123.256
C4	C6	H11	114.794	C5	C3	H9	127.806
C5	C4	C6	132.560	O7	C6	H11	121.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)