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/SDD

	hartrees
Energy at 0K	-341.912776
Energy at 298.15K	-341.917332
HF Energy	-341.232593
Nuclear repulsion energy	263.574938

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/SDD

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'	3318	3203	0.66	115.71	0.15	0.27
2	A'	3278	3164	0.54	63.86	0.24	0.39
3	A'	3255	3142	2.44	55.68	0.65	0.79
4	A'	2998	2893	93.74	107.40	0.25	0.40
5	A'	1597	1541	127.20	135.04	0.28	0.44
6	A'	1517	1465	9.22	24.89	0.26	0.42
7	A'	1450	1400	27.29	79.55	0.38	0.55
8	A'	1410	1361	14.65	67.25	0.18	0.31
9	A'	1364	1317	1.01	9.02	0.43	0.60
10	A'	1259	1216	18.80	3.39	0.65	0.78
11	A'	1235	1192	10.98	3.85	0.67	0.81
12	A'	1151	1111	17.08	15.63	0.11	0.20
13	A'	1060	1023	19.35	7.63	0.73	0.85
14	A'	1021	986	22.53	2.70	0.53	0.69
15	A'	890	859	4.58	7.28	0.44	0.61
16	A'	876	845	15.79	8.84	0.39	0.56
17	A'	730	705	62.32	3.36	0.75	0.85
18	A'	484	467	1.82	8.74	0.31	0.47
19	A'	197	190	4.51	1.63	0.63	0.77
20	A"	954	921	1.24	0.42	0.75	0.86
21	A"	813	784	0.18	0.28	0.75	0.86
22	A"	771	744	41.32	1.75	0.75	0.86
23	A"	714	689	72.64	0.79	0.75	0.86
24	A"	614	593	1.18	2.68	0.75	0.86
25	A"	592	571	8.32	0.88	0.75	0.86
26	A"	263	254	18.67	0.70	0.75	0.86
27	A"	118	114	2.09	1.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16962.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 16374.2 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/SDD

A	B	C
0.25725	0.06581	0.05240

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.535	-0.929
C2	-0.573	-1.815
C3	-1.767	-1.087
C4	0.000	0.389
C5	-1.404	0.321
C6	0.915	1.552
O7	2.185	1.494
H8	-0.321	-2.869
H9	-2.768	-1.508
H10	-2.078	1.175
H11	0.382	2.525

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4184	2.3069	1.4220	2.3067	2.5097	2.9313	2.1208	3.3534	3.3540	3.4576
C2	1.4184		1.3982	2.2772	2.2920	3.6810	4.3074	1.0839	2.2169	3.3470	4.4441
C3	2.3069	1.3982		2.3024	1.4542	3.7627	4.7202	2.2946	1.0863	2.2832	4.2034
C4	1.4220	2.2772	2.3024		1.4058	1.4798	2.4486	3.2740	3.3560	2.2215	2.1703
C5	2.3067	2.2920	1.4542	1.4058		2.6256	3.7761	3.3690	2.2817	1.0875	2.8371
C6	2.5097	3.6810	3.7627	1.4798	2.6256		1.2717	4.5908	4.7885	3.0165	1.1099
O7	2.9313	4.3074	4.7202	2.4486	3.7761	1.2717		5.0315	5.7921	4.2751	2.0779
H8	2.1208	1.0839	2.2946	3.2740	3.3690	4.5908	5.0315		2.8003	4.4089	5.4403
H9	3.3534	2.2169	1.0863	3.3560	2.2817	4.7885	5.7921	2.8003		2.7700	5.1178
H10	3.3540	3.3470	2.2832	2.2215	1.0875	3.0165	4.2751	4.4089	2.7700		2.8062
H11	3.4576	4.4441	4.2034	2.1703	2.8371	1.1099	2.0779	5.4403	5.1178	2.8062

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.975	O1	C2	H8	115.241
O1	C4	C5	109.310	O1	C4	C6	119.727
C2	O1	C4	106.583	C2	C3	C5	106.917
C2	C3	H9	125.862	C3	C2	H8	134.784
C3	C5	C4	107.214	C3	C5	H10	127.276
C4	C5	H10	125.510	C4	C6	O7	125.557
C4	C6	H11	113.100	C5	C3	H9	127.221
C5	C4	C6	130.963	O7	C6	H11	121.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-341.915984
Energy at 298.15K	-341.920542
HF Energy	-341.237354
Nuclear repulsion energy	262.884445

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/SDD

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'	3318	3203	0.73	120.05	0.16	0.28
2	A'	3282	3169	0.28	51.55	0.16	0.27
3	A'	3263	3149	1.44	59.02	0.74	0.85
4	A'	3045	2939	68.75	111.38	0.24	0.38
5	A'	1576	1521	142.06	183.10	0.29	0.45
6	A'	1554	1500	1.83	0.33	0.44	0.61
7	A'	1457	1407	31.84	180.83	0.31	0.47
8	A'	1409	1360	6.43	17.93	0.19	0.32
9	A'	1365	1318	5.10	15.98	0.45	0.62
10	A'	1256	1212	26.85	2.80	0.74	0.85
11	A'	1192	1151	19.11	2.01	0.20	0.33
12	A'	1148	1108	10.18	19.61	0.11	0.20
13	A'	1054	1018	12.15	8.50	0.74	0.85
14	A'	1013	978	23.86	3.44	0.74	0.85
15	A'	908	876	11.41	7.75	0.26	0.41
16	A'	883	852	3.35	9.20	0.74	0.85
17	A'	740	714	66.43	2.89	0.73	0.85
18	A'	473	456	1.78	8.89	0.37	0.54
19	A'	197	190	7.99	0.62	0.49	0.66
20	A"	973	939	1.55	2.28	0.75	0.86
21	A"	819	790	1.42	0.06	0.75	0.86
22	A"	789	762	37.66	1.19	0.75	0.86
23	A"	706	682	72.56	1.02	0.75	0.86
24	A"	608	587	0.15	1.02	0.75	0.86
25	A"	592	571	11.76	1.09	0.75	0.86
26	A"	238	230	21.55	1.85	0.75	0.86
27	A"	138	133	4.90	0.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16996.7 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 16406.9 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/SDD

A	B	C
0.25990	0.06419	0.05147

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.273	-0.342
C2	1.019	-1.739
C3	-0.360	-1.967
C4	0.000	0.304
C5	-1.013	-0.667
C6	0.026	1.783
O7	-1.029	2.498
H8	1.899	-2.371
H9	-0.842	-2.941
H10	-2.079	-0.455
H11	1.036	2.235

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4192	2.3037	1.4277	2.3093	2.4644	3.6564	2.1233	3.3503	3.3538	2.5882
C2	1.4192		1.3985	2.2826	2.2979	3.6591	4.7063	1.0838	2.2155	3.3537	3.9736
C3	2.3037	1.3985		2.2988	1.4546	3.7695	4.5150	2.2958	1.0865	2.2889	4.4276
C4	1.4277	2.2826	2.2988		1.4029	1.4795	2.4240	3.2807	3.3519	2.2126	2.1916
C5	2.3093	2.2979	1.4546	1.4029		2.6609	3.1654	3.3747	2.2806	1.0864	3.5523
C6	2.4644	3.6591	3.7695	1.4795	2.6609		1.2743	4.5572	4.8028	3.0716	1.1067
O7	3.6564	4.7063	4.5150	2.4240	3.1654	1.2743		5.6823	5.4426	3.1342	2.0814
H8	2.1233	1.0838	2.2958	3.2807	3.3747	4.5572	5.6823		2.7997	4.4158	4.6864
H9	3.3503	2.2155	1.0865	3.3519	2.2806	4.8028	5.4426	2.7997		2.7771	5.5058
H10	3.3538	3.3537	2.2889	2.2126	1.0864	3.0716	3.1342	4.4158	2.7771		4.1151
H11	2.5882	3.9736	4.4276	2.1916	3.5523	1.1067	2.0814	4.6864	5.5058	4.1151

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.685	O1	C2	H8	115.403
O1	C4	C5	109.333	O1	C4	C6	115.906
C2	O1	C4	106.600	C2	C3	C5	107.282
C2	C3	H9	125.673	C3	C2	H8	134.912
C3	C5	C4	107.099	C3	C5	H10	127.930
C4	C5	H10	124.971	C4	C6	O7	123.167
C4	C6	H11	115.100	C5	C3	H9	127.045
C5	C4	C6	134.761	O7	C6	H11	121.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/SDD

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/SDD

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)