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/LANL2DZ

	hartrees
Energy at 0K	-341.906197
Energy at 298.15K	-341.910752
HF Energy	-341.231865
Nuclear repulsion energy	263.533538

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/LANL2DZ

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'	3319	3196	0.71	115.54	0.15	0.27
2	A'	3278	3157	0.64	64.02	0.24	0.39
3	A'	3256	3136	2.52	55.55	0.65	0.79
4	A'	3000	2889	94.94	107.47	0.25	0.39
5	A'	1597	1538	126.63	135.45	0.28	0.44
6	A'	1518	1462	9.08	25.12	0.26	0.42
7	A'	1451	1397	27.42	79.86	0.38	0.55
8	A'	1411	1359	14.61	67.30	0.18	0.30
9	A'	1365	1314	1.04	8.93	0.44	0.62
10	A'	1260	1214	18.67	3.36	0.65	0.79
11	A'	1235	1190	11.11	3.88	0.68	0.81
12	A'	1151	1109	17.04	15.50	0.11	0.20
13	A'	1060	1021	19.20	7.67	0.73	0.85
14	A'	1022	984	22.55	2.68	0.52	0.69
15	A'	890	857	4.66	7.26	0.44	0.61
16	A'	876	844	15.81	8.84	0.39	0.56
17	A'	731	704	62.20	3.36	0.75	0.86
18	A'	484	466	1.80	8.76	0.31	0.47
19	A'	197	190	4.52	1.64	0.63	0.77
20	A"	954	919	1.22	0.43	0.75	0.86
21	A"	814	784	0.14	0.28	0.75	0.86
22	A"	772	743	40.82	1.78	0.75	0.86
23	A"	714	688	73.16	0.79	0.75	0.86
24	A"	614	592	1.14	2.74	0.75	0.86
25	A"	592	570	8.40	0.89	0.75	0.86
26	A"	263	253	18.80	0.71	0.75	0.86
27	A"	117	113	2.09	1.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16969.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16343.2 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/LANL2DZ

A	B	C
0.25717	0.06578	0.05238

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.535	-0.929
C2	-0.572	-1.815
C3	-1.767	-1.088
C4	0.000	0.389
C5	-1.405	0.321
C6	0.915	1.553
O7	2.185	1.495
H8	-0.320	-2.870
H9	-2.768	-1.510
H10	-2.079	1.174
H11	0.381	2.526

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4184	2.3072	1.4220	2.3069	2.5100	2.9317	2.1211	3.3538	3.3544	3.4577
C2	1.4184		1.3986	2.2775	2.2926	3.6815	4.3080	1.0840	2.2174	3.3478	4.4445
C3	2.3072	1.3986		2.3031	1.4547	3.7635	4.7211	2.2949	1.0864	2.2838	4.2040
C4	1.4220	2.2775	2.3031		1.4063	1.4799	2.4489	3.2745	3.3568	2.2221	2.1703
C5	2.3069	2.2926	1.4547	1.4063		2.6261	3.7769	3.3696	2.2823	1.0876	2.8374
C6	2.5100	3.6815	3.7635	1.4799	2.6261		1.2719	4.5914	4.7895	3.0172	1.1098
O7	2.9317	4.3080	4.7211	2.4489	3.7769	1.2719		5.0322	5.7932	4.2760	2.0780
H8	2.1211	1.0840	2.2949	3.2745	3.3696	4.5914	5.0322		2.8006	4.4097	5.4408
H9	3.3538	2.2174	1.0864	3.3568	2.2823	4.7895	5.7932	2.8006		2.7708	5.1186
H10	3.3544	3.3478	2.2838	2.2221	1.0876	3.0172	4.2760	4.4097	2.7708		2.8066
H11	3.4577	4.4445	4.2040	2.1703	2.8374	1.1098	2.0780	5.4408	5.1186	2.8066

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.969	O1	C2	H8	115.260
O1	C4	C5	109.303	O1	C4	C6	119.737
C2	O1	C4	106.610	C2	C3	C5	106.912
C2	C3	H9	125.856	C3	C2	H8	134.771
C3	C5	C4	107.206	C3	C5	H10	127.281
C4	C5	H10	125.513	C4	C6	O7	125.558
C4	C6	H11	113.090	C5	C3	H9	127.232
C5	C4	C6	130.960	O7	C6	H11	121.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-341.909441
Energy at 298.15K	-341.913999
HF Energy	-341.236649
Nuclear repulsion energy	262.841934

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/LANL2DZ

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'	3319	3196	0.80	119.93	0.16	0.28
2	A'	3283	3162	0.29	51.59	0.15	0.27
3	A'	3263	3143	1.49	58.98	0.74	0.85
4	A'	3047	2935	69.90	111.50	0.24	0.38
5	A'	1576	1518	141.66	183.92	0.29	0.45
6	A'	1554	1497	1.82	0.33	0.44	0.61
7	A'	1458	1404	31.84	180.99	0.31	0.47
8	A'	1410	1358	6.37	17.94	0.19	0.32
9	A'	1366	1315	5.06	15.89	0.45	0.62
10	A'	1257	1210	26.86	2.85	0.74	0.85
11	A'	1193	1149	19.04	1.95	0.20	0.33
12	A'	1148	1105	10.15	19.51	0.11	0.20
13	A'	1055	1016	12.12	8.58	0.74	0.85
14	A'	1014	976	23.95	3.38	0.74	0.85
15	A'	908	875	11.33	7.70	0.26	0.41
16	A'	883	850	3.38	9.22	0.74	0.85
17	A'	740	713	66.36	2.91	0.73	0.84
18	A'	473	456	1.78	8.92	0.37	0.54
19	A'	197	190	7.99	0.63	0.49	0.66
20	A"	974	938	1.55	2.30	0.75	0.86
21	A"	820	790	1.40	0.06	0.75	0.86
22	A"	789	760	37.17	1.20	0.75	0.86
23	A"	707	681	72.95	1.03	0.75	0.86
24	A"	608	586	0.12	1.02	0.75	0.86
25	A"	592	570	11.89	1.11	0.75	0.86
26	A"	239	230	21.77	1.88	0.75	0.86
27	A"	138	133	4.89	0.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17004.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16376.7 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/LANL2DZ

A	B	C
0.25983	0.06416	0.05146

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.273	-0.342
C2	1.020	-1.739
C3	-0.360	-1.967
C4	0.000	0.304
C5	-1.013	-0.667
C6	0.025	1.783
O7	-1.029	2.499
H8	1.901	-2.371
H9	-0.841	-2.942
H10	-2.079	-0.455
H11	1.035	2.235

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4192	2.3040	1.4277	2.3096	2.4647	3.6569	2.1235	3.3507	3.3541	2.5883
C2	1.4192		1.3989	2.2830	2.2985	3.6597	4.7071	1.0839	2.2160	3.3544	3.9739
C3	2.3040	1.3989		2.2994	1.4551	3.7703	4.5160	2.2962	1.0867	2.2895	4.4281
C4	1.4277	2.2830	2.2994		1.4034	1.4797	2.4244	3.2811	3.3527	2.2132	2.1915
C5	2.3096	2.2985	1.4551	1.4034		2.6614	3.1661	3.3754	2.2812	1.0865	3.5526
C6	2.4647	3.6597	3.7703	1.4797	2.6614		1.2745	4.5578	4.8038	3.0722	1.1067
O7	3.6569	4.7071	4.5160	2.4244	3.1661	1.2745		5.6832	5.4439	3.1349	2.0816
H8	2.1235	1.0839	2.2962	3.2811	3.3754	4.5578	5.6832		2.8000	4.4166	4.6867
H9	3.3507	2.2160	1.0867	3.3527	2.2812	4.8038	5.4439	2.8000		2.7779	5.5065
H10	3.3541	3.3544	2.2895	2.2132	1.0865	3.0722	3.1349	4.4166	2.7779		4.1155
H11	2.5883	3.9739	4.4281	2.1915	3.5526	1.1067	2.0816	4.6867	5.5065	4.1155

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.680	O1	C2	H8	115.415
O1	C4	C5	109.326	O1	C4	C6	115.920
C2	O1	C4	106.626	C2	C3	C5	107.275
C2	C3	H9	125.668	C3	C2	H8	134.905
C3	C5	C4	107.094	C3	C5	H10	127.934
C4	C5	H10	124.972	C4	C6	O7	123.179
C4	C6	H11	115.082	C5	C3	H9	127.057
C5	C4	C6	134.754	O7	C6	H11	121.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)