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 B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-342.791058
Energy at 298.15K	-342.795863
HF Energy	-342.548177
Nuclear repulsion energy	267.822437

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 B2PLYP=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'	3351	3351	0.06	122.54	0.17	0.28
2	A'	3312	3312	0.75	81.73	0.28	0.43
3	A'	3295	3295	1.42	67.09	0.67	0.80
4	A'	3000	3000	100.52	133.00	0.30	0.46
5	A'	1674	1674	209.63	151.87	0.33	0.49
6	A'	1593	1593	9.23	2.10	0.20	0.33
7	A'	1504	1504	47.50	108.64	0.38	0.55
8	A'	1436	1436	30.47	45.92	0.27	0.43
9	A'	1407	1407	2.17	12.08	0.26	0.41
10	A'	1292	1292	34.35	4.68	0.67	0.80
11	A'	1269	1269	1.51	5.71	0.56	0.72
12	A'	1179	1179	5.28	10.34	0.16	0.28
13	A'	1079	1079	16.79	7.51	0.75	0.86
14	A'	1063	1063	19.40	3.83	0.29	0.45
15	A'	918	918	15.03	8.88	0.15	0.26
16	A'	907	907	14.80	8.15	0.59	0.74
17	A'	755	755	61.47	2.60	0.59	0.74
18	A'	504	504	1.44	9.69	0.34	0.51
19	A'	206	206	4.66	1.51	0.66	0.79
20	A"	1013	1013	0.40	6.98	0.75	0.86
21	A"	885	885	0.00	1.77	0.75	0.86
22	A"	840	840	11.81	0.22	0.75	0.86
23	A"	773	773	68.40	0.52	0.75	0.86
24	A"	635	635	2.45	2.65	0.75	0.86
25	A"	604	604	7.43	0.37	0.75	0.86
26	A"	284	284	14.20	0.96	0.75	0.86
27	A"	136	136	1.44	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17456.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17456.6 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 B2PLYP=FULL/6-31G

A	B	C
0.26513	0.06812	0.05419

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.523	-0.915
C2	-0.567	-1.781
C3	-1.740	-1.066
C4	0.000	0.389
C5	-1.380	0.322
C6	0.905	1.522
O7	2.154	1.456
H8	-0.328	-2.830
H9	-2.737	-1.476
H10	-2.054	1.165
H11	0.392	2.498

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3920	2.2678	1.4054	2.2696	2.4670	2.8777	2.0958	3.3079	3.3121	3.4158
C2	1.3920		1.3740	2.2434	2.2552	3.6165	4.2285	1.0758	2.1917	3.3008	4.3856
C3	2.2678	1.3740		2.2683	1.4342	3.7007	4.6389	2.2596	1.0783	2.2534	4.1531
C4	1.4054	2.2434	2.2683		1.3813	1.4501	2.4033	3.2364	3.3124	2.1958	2.1450
C5	2.2696	2.2552	1.4342	1.3813		2.5809	3.7108	3.3234	2.2532	1.0797	2.8060
C6	2.4670	3.6165	3.7007	1.4501	2.5809		1.2500	4.5238	4.7177	2.9810	1.1029
O7	2.8777	4.2285	4.6389	2.4033	3.7108	1.2500		4.9529	5.7024	4.2179	2.0469
H8	2.0958	1.0758	2.2596	3.2364	3.3234	4.5238	4.9529		2.7635	4.3526	5.3770
H9	3.3079	2.1917	1.0783	3.3124	2.2532	4.7177	5.7024	2.7635		2.7284	5.0584
H10	3.3121	3.3008	2.2534	2.1958	1.0797	2.9810	4.2179	4.3526	2.7284		2.7857
H11	3.4158	4.3856	4.1531	2.1450	2.8060	1.1029	2.0469	5.3770	5.0584	2.7857

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.143	O1	C2	H8	115.667
O1	C4	C5	109.062	O1	C4	C6	119.518
C2	O1	C4	106.638	C2	C3	C5	106.830
C2	C3	H9	126.268	C3	C2	H8	134.189
C3	C5	C4	107.327	C3	C5	H10	126.796
C4	C5	H10	125.877	C4	C6	O7	125.606
C4	C6	H11	113.623	C5	C3	H9	126.902
C5	C4	C6	131.420	O7	C6	H11	120.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-31G

	hartrees
Energy at 0K	-342.794223
Energy at 298.15K	-342.799013
HF Energy	-342.551872
Nuclear repulsion energy	267.096476

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 B2PLYP=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'	3351	3351	0.01	127.75	0.17	0.29
2	A'	3318	3318	0.96	57.14	0.19	0.32
3	A'	3303	3303	1.17	77.47	0.71	0.83
4	A'	3044	3044	81.43	132.02	0.30	0.46
5	A'	1650	1650	173.00	108.96	0.35	0.52
6	A'	1621	1621	46.91	33.66	0.33	0.50
7	A'	1505	1505	88.42	188.93	0.33	0.50
8	A'	1437	1437	8.15	6.36	0.13	0.24
9	A'	1404	1404	16.53	24.08	0.45	0.62
10	A'	1291	1291	27.00	4.09	0.75	0.86
11	A'	1217	1217	7.83	0.73	0.73	0.85
12	A'	1178	1178	4.57	14.62	0.15	0.25
13	A'	1076	1076	15.42	8.87	0.75	0.85
14	A'	1053	1053	23.49	2.18	0.38	0.55
15	A'	941	941	9.73	9.23	0.14	0.25
16	A'	908	908	5.37	6.84	0.75	0.86
17	A'	761	761	71.73	2.63	0.71	0.83
18	A'	490	490	1.80	8.94	0.37	0.54
19	A'	204	204	7.68	0.47	0.54	0.70
20	A"	1014	1014	0.27	7.50	0.75	0.86
21	A"	893	893	0.18	1.98	0.75	0.86
22	A"	850	850	13.89	0.46	0.75	0.86
23	A"	769	769	63.93	0.56	0.75	0.86
24	A"	625	625	1.68	0.93	0.75	0.86
25	A"	605	605	11.51	0.83	0.75	0.86
26	A"	258	258	17.46	2.20	0.75	0.86
27	A"	155	155	3.84	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17459.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17459.4 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 B2PLYP=FULL/6-31G

A	B	C
0.26802	0.06640	0.05321

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

Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.268	-0.312
C2	1.043	-1.686
C3	-0.308	-1.939
C4	0.000	0.304
C5	-0.976	-0.670
C6	-0.022	1.754
O7	-1.080	2.424
H8	1.922	-2.306
H9	-0.772	-2.913
H10	-2.039	-0.488
H11	0.965	2.238

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3926	2.2659	1.4103	2.2727	2.4357	3.6063	2.0981	3.3058	3.3123	2.5686
C2	1.3926		1.3745	2.2471	2.2600	3.6009	4.6266	1.0758	2.1905	3.3067	3.9255
C3	2.2659	1.3745		2.2647	1.4342	3.7042	4.4316	2.2605	1.0784	2.2590	4.3676
C4	1.4103	2.2471	2.2647		1.3790	1.4496	2.3795	3.2415	3.3086	2.1876	2.1616
C5	2.2727	2.2600	1.4342	1.3790		2.6048	3.0962	3.3279	2.2522	1.0787	3.4967
C6	2.4357	3.6009	3.7042	1.4496	2.6048		1.2531	4.5010	4.7266	3.0156	1.0996
O7	3.6063	4.6266	4.4316	2.3795	3.0962	1.2531		5.6027	5.3463	3.0660	2.0539
H8	2.0981	1.0758	2.2605	3.2415	3.3279	4.5010	5.6027		2.7620	4.3587	4.6439
H9	3.3058	2.1905	1.0784	3.3086	2.2522	4.7266	5.3463	2.7620		2.7362	5.4365
H10	3.3123	3.3067	2.2590	2.1876	1.0787	3.0156	3.0660	4.3587	2.7362		4.0569
H11	2.5686	3.9255	4.3676	2.1616	3.4967	1.0996	2.0539	4.6439	5.4365	4.0569

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.943	O1	C2	H8	115.824
O1	C4	C5	109.131	O1	C4	C6	116.779
C2	O1	C4	106.586	C2	C3	C5	107.129
C2	C3	H9	126.087	C3	C2	H8	134.233
C3	C5	C4	107.211	C3	C5	H10	127.467
C4	C5	H10	125.322	C4	C6	O7	123.220
C4	C6	H11	115.294	C5	C3	H9	126.784
C5	C4	C6	134.090	O7	C6	H11	121.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)