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/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.475188
Energy at 298.15K	-342.479971
HF Energy	-341.394007
Nuclear repulsion energy	269.523302

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/aug-cc-pVDZ

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'	3323	3221	0.17	164.02	0.11	0.20
2	A'	3301	3199	0.49	60.67	0.29	0.45
3	A'	3288	3187	0.77	73.86	0.66	0.79
4	A'	2982	2890	83.34	141.47	0.27	0.43
5	A'	1713	1660	255.83	210.90	0.29	0.45
6	A'	1573	1524	8.84	0.62	0.22	0.36
7	A'	1504	1457	29.91	109.60	0.25	0.39
8	A'	1431	1387	19.50	30.84	0.43	0.60
9	A'	1379	1336	0.48	26.68	0.09	0.17
10	A'	1332	1291	18.55	9.15	0.41	0.58
11	A'	1236	1198	8.52	7.38	0.27	0.43
12	A'	1193	1156	18.14	7.06	0.07	0.13
13	A'	1097	1063	6.04	11.86	0.24	0.38
14	A'	1041	1009	35.82	4.61	0.32	0.48
15	A'	938	909	16.02	6.41	0.05	0.10
16	A'	883	856	8.62	5.79	0.71	0.83
17	A'	761	737	59.69	1.75	0.75	0.86
18	A'	495	480	1.23	7.58	0.18	0.30
19	A'	201	195	5.59	1.05	0.64	0.78
20	A"	988	957	0.15	0.77	0.75	0.86
21	A"	843	817	0.29	0.02	0.75	0.86
22	A"	798	774	13.98	0.90	0.75	0.86
23	A"	750	727	65.19	1.28	0.75	0.86
24	A"	643	623	0.82	0.50	0.75	0.86
25	A"	597	578	5.81	0.07	0.75	0.86
26	A"	287	278	12.90	0.32	0.75	0.86
27	A"	130	126	1.60	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17352.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16817.6 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/aug-cc-pVDZ

A	B	C
0.26758	0.06907	0.05490

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.896
C2	-0.543	-1.755
C3	-1.741	-1.062
C4	0.000	0.370
C5	-1.391	0.321
C6	0.914	1.512
O7	2.141	1.435
H8	-0.293	-2.812
H9	-2.735	-1.502
H10	-2.056	1.182
H11	0.390	2.495

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3634	2.2622	1.3675	2.2617	2.4411	2.8424	2.0799	3.3061	3.3064	3.3936
C2	1.3634		1.3838	2.1939	2.2427	3.5777	4.1697	1.0863	2.2059	3.3041	4.3516
C3	2.2622	1.3838		2.2540	1.4266	3.6977	4.6156	2.2716	1.0872	2.2659	4.1461
C4	1.3675	2.1939	2.2540		1.3914	1.4627	2.3915	3.1963	3.3143	2.2105	2.1602
C5	2.2617	2.2427	1.4266	1.3914		2.5943	3.7033	3.3203	2.2654	1.0881	2.8100
C6	2.4411	3.5777	3.6977	1.4627	2.5943		1.2293	4.4899	4.7329	2.9885	1.1141
O7	2.8424	4.1697	4.6156	2.3915	3.7033	1.2293		4.8959	5.6924	4.2048	2.0469
H8	2.0799	1.0863	2.2716	3.1963	3.3203	4.4899	4.8959		2.7707	4.3663	5.3513
H9	3.3061	2.2059	1.0872	3.3143	2.2654	4.7329	5.6924	2.7707		2.7690	5.0737
H10	3.3064	3.3041	2.2659	2.2105	1.0881	2.9885	4.2048	4.3663	2.7690		2.7761
H11	3.3936	4.3516	4.1461	2.1602	2.8100	1.1141	2.0469	5.3513	5.0737	2.7761

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.863	O1	C2	H8	115.751
O1	C4	C5	110.126	O1	C4	C6	119.164
C2	O1	C4	106.908	C2	C3	C5	105.875
C2	C3	H9	126.009	C3	C2	H8	133.386
C3	C5	C4	106.228	C3	C5	H10	128.092
C4	C5	H10	125.679	C4	C6	O7	125.110
C4	C6	H11	113.239	C5	C3	H9	128.116
C5	C4	C6	130.710	O7	C6	H11	121.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.475948
Energy at 298.15K	-342.480697
HF Energy	-341.394590
Nuclear repulsion energy	268.644441

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/aug-cc-pVDZ

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'	3323	3221	0.05	171.88	0.12	0.21
2	A'	3307	3205	1.87	42.43	0.20	0.34
3	A'	3292	3191	0.25	77.96	0.73	0.85
4	A'	3002	2910	72.91	145.80	0.26	0.41
5	A'	1705	1652	220.57	190.45	0.32	0.49
6	A'	1588	1539	53.63	20.53	0.31	0.47
7	A'	1501	1454	49.51	194.34	0.25	0.40
8	A'	1433	1389	1.93	5.30	0.15	0.26
9	A'	1391	1348	10.56	30.48	0.37	0.54
10	A'	1271	1232	12.69	7.61	0.09	0.17
11	A'	1246	1207	17.97	5.39	0.61	0.76
12	A'	1177	1141	9.22	9.21	0.10	0.18
13	A'	1102	1068	14.91	14.64	0.24	0.39
14	A'	1035	1003	35.15	2.57	0.27	0.42
15	A'	950	921	8.61	6.75	0.06	0.12
16	A'	884	856	5.02	4.44	0.74	0.85
17	A'	748	725	64.93	2.70	0.70	0.83
18	A'	493	478	0.73	6.07	0.22	0.37
19	A'	202	196	7.20	0.41	0.28	0.44
20	A"	994	964	0.14	1.31	0.75	0.86
21	A"	850	824	0.10	0.03	0.75	0.86
22	A"	802	777	20.06	0.45	0.75	0.86
23	A"	739	717	57.69	1.60	0.75	0.86
24	A"	632	613	1.60	0.26	0.75	0.86
25	A"	598	579	6.57	0.07	0.75	0.86
26	A"	244	237	13.44	1.60	0.75	0.86
27	A"	149	144	3.16	0.79	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17329.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 16795.3 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/aug-cc-pVDZ

A	B	C
0.26852	0.06735	0.05385

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.285
C2	1.067	-1.636
C3	-0.283	-1.944
C4	0.000	0.288
C5	-0.978	-0.699
C6	-0.044	1.751
O7	-1.091	2.397
H8	1.971	-2.238
H9	-0.707	-2.945
H10	-2.050	-0.519
H11	0.951	2.248

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3631	2.2584	1.3747	2.2650	2.4122	3.5601	2.0817	3.3022	3.3073	2.5510
C2	1.3631		1.3849	2.2004	2.2490	3.5646	4.5745	1.0862	2.2050	3.3110	3.8861
C3	2.2584	1.3849		2.2502	1.4254	3.7027	4.4157	2.2736	1.0874	2.2698	4.3703
C4	1.3747	2.2004	2.2502		1.3895	1.4633	2.3745	3.2042	3.3102	2.2029	2.1786
C5	2.2650	2.2490	1.4254	1.3895		2.6219	3.0984	3.3261	2.2625	1.0873	3.5224
C6	2.4122	3.5646	3.7027	1.4633	2.6219		1.2307	4.4689	4.7429	3.0289	1.1126
O7	3.5601	4.5745	4.4157	2.3745	3.0984	1.2307		5.5554	5.3563	3.0693	2.0481
H8	2.0817	1.0862	2.2736	3.2042	3.3261	4.4689	5.5554		2.7705	4.3731	4.6005
H9	3.3022	2.2050	1.0874	3.3102	2.2625	4.7429	5.3563	2.7705		2.7733	5.4521
H10	3.3073	3.3110	2.2698	2.2029	1.0873	3.0289	3.0693	4.3731	2.7733		4.0820
H11	2.5510	3.8861	4.3703	2.1786	3.5224	1.1126	2.0481	4.6005	5.4521	4.0820

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.534	O1	C2	H8	115.947
O1	C4	C5	110.052	O1	C4	C6	116.386
C2	O1	C4	106.973	C2	C3	C5	106.303
C2	C3	H9	125.794	C3	C2	H8	133.520
C3	C5	C4	106.138	C3	C5	H10	128.701
C4	C5	H10	125.161	C4	C6	O7	123.399
C4	C6	H11	114.826	C5	C3	H9	127.903
C5	C4	C6	133.562	O7	C6	H11	121.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)