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	-343.029751
Energy at 298.15K	-343.034577
HF Energy	-342.683025
Nuclear repulsion energy	271.285478

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'	3332	3332	0.12	142.86	0.13	0.23
2	A'	3310	3310	0.19	60.96	0.39	0.56
3	A'	3298	3298	1.29	75.39	0.65	0.79
4	A'	2964	2964	110.90	124.88	0.31	0.47
5	A'	1774	1774	265.74	129.95	0.32	0.48
6	A'	1624	1624	6.15	3.79	0.49	0.66
7	A'	1531	1531	46.59	95.91	0.34	0.51
8	A'	1453	1453	34.48	44.09	0.40	0.57
9	A'	1418	1418	0.01	18.45	0.13	0.23
10	A'	1320	1320	46.29	6.31	0.34	0.51
11	A'	1267	1267	3.41	9.56	0.45	0.62
12	A'	1211	1211	8.88	4.56	0.14	0.24
13	A'	1123	1123	6.15	9.97	0.43	0.60
14	A'	1060	1060	38.11	4.26	0.34	0.51
15	A'	954	954	19.02	6.24	0.12	0.21
16	A'	901	901	9.86	7.00	0.73	0.85
17	A'	770	770	64.43	1.79	0.71	0.83
18	A'	503	503	1.05	7.70	0.32	0.49
19	A'	201	201	5.35	0.97	0.66	0.80
20	A"	1010	1010	0.06	6.10	0.75	0.86
21	A"	874	874	0.64	1.43	0.75	0.86
22	A"	833	833	7.20	0.49	0.75	0.86
23	A"	778	778	51.58	0.84	0.75	0.86
24	A"	646	646	3.04	2.90	0.75	0.86
25	A"	603	603	5.09	0.12	0.75	0.86
26	A"	288	288	10.78	0.67	0.75	0.86
27	A"	135	135	1.47	1.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17589.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17589.4 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
0.27140	0.06993	0.05560

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	0.503	-0.899
C2	-0.560	-1.738
C3	-1.737	-1.042
C4	0.000	0.374
C5	-1.373	0.333
C6	0.924	1.497
O7	2.141	1.404
H8	-0.327	-2.789
H9	-2.729	-1.461
H10	-2.032	1.187
H11	0.412	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3541	2.2446	1.3686	2.2447	2.4331	2.8262	2.0641	3.2808	3.2828	3.3792
C2	1.3541		1.3673	2.1845	2.2245	3.5593	4.1434	1.0767	2.1866	3.2740	4.3273
C3	2.2446	1.3673		2.2406	1.4216	3.6781	4.5849	2.2451	1.0773	2.2479	4.1247
C4	1.3686	2.1845	2.2406		1.3741	1.4549	2.3762	3.1794	3.2886	2.1885	2.1452
C5	2.2447	2.2245	1.4216	1.3741		2.5760	3.6743	3.2923	2.2485	1.0784	2.7919
C6	2.4331	3.5593	3.6781	1.4549	2.5760		1.2205	4.4650	4.7011	2.9724	1.1072
O7	2.8262	4.1434	4.5849	2.3762	3.6743	1.2205		4.8654	5.6507	4.1787	2.0360
H8	2.0641	1.0767	2.2451	3.1794	3.2923	4.4650	4.8654		2.7447	4.3258	5.3194
H9	3.2808	2.1866	1.0773	3.2886	2.2485	4.7011	5.6507	2.7447		2.7383	5.0390
H10	3.2828	3.2740	2.2479	2.1885	1.0784	2.9724	4.1787	4.3258	2.7383		2.7645
H11	3.3792	4.3273	4.1247	2.1452	2.7919	1.1072	2.0360	5.3194	5.0390	2.7645

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.130	O1	C2	H8	115.766
O1	C4	C5	109.858	O1	C4	C6	118.990
C2	O1	C4	106.700	C2	C3	C5	105.790
C2	C3	H9	126.480	C3	C2	H8	133.104
C3	C5	C4	106.522	C3	C5	H10	127.561
C4	C5	H10	125.917	C4	C6	O7	125.061
C4	C6	H11	113.004	C5	C3	H9	127.731
C5	C4	C6	131.152	O7	C6	H11	121.935

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	-343.031449
Energy at 298.15K	-343.036256
HF Energy	-342.684881
Nuclear repulsion energy	270.437304

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'	3332	3332	0.21	151.88	0.13	0.23
2	A'	3318	3318	0.37	33.13	0.29	0.45
3	A'	3304	3304	0.93	86.33	0.72	0.84
4	A'	2989	2989	101.91	133.16	0.31	0.47
5	A'	1767	1767	213.29	97.93	0.34	0.51
6	A'	1633	1633	55.30	23.02	0.35	0.52
7	A'	1522	1522	107.84	175.05	0.32	0.48
8	A'	1465	1465	1.72	6.75	0.75	0.86
9	A'	1421	1421	13.27	28.75	0.39	0.56
10	A'	1286	1286	30.08	4.34	0.38	0.55
11	A'	1254	1254	2.74	4.30	0.36	0.53
12	A'	1198	1198	10.97	6.15	0.12	0.21
13	A'	1126	1126	17.60	12.39	0.44	0.61
14	A'	1051	1051	35.69	2.32	0.22	0.36
15	A'	970	970	8.72	6.55	0.15	0.26
16	A'	901	901	6.68	6.15	0.75	0.86
17	A'	761	761	72.65	2.76	0.66	0.80
18	A'	498	498	0.91	6.28	0.36	0.53
19	A'	203	203	6.71	0.30	0.43	0.60
20	A"	1018	1018	0.21	7.20	0.75	0.86
21	A"	883	883	1.22	1.70	0.75	0.86
22	A"	840	840	9.71	0.71	0.75	0.86
23	A"	773	773	47.02	0.77	0.75	0.86
24	A"	637	637	3.37	1.53	0.75	0.86
25	A"	603	603	6.91	0.34	0.75	0.86
26	A"	250	250	12.02	1.66	0.75	0.86
27	A"	158	158	2.82	1.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17579.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17579.5 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
0.27286	0.06818	0.05455

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	1.257	-0.265
C2	1.088	-1.610
C3	-0.241	-1.934
C4	0.000	0.290
C5	-0.948	-0.702
C6	-0.084	1.742
O7	-1.144	2.352
H8	1.990	-2.197
H9	-0.654	-2.929
H10	-2.014	-0.543
H11	0.893	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3551	2.2426	1.3737	2.2478	2.4141	3.5513	2.0663	3.2786	3.2824	2.5493
C2	1.3551		1.3680	2.1889	2.2294	3.5510	4.5470	1.0766	2.1853	3.2800	3.8728
C3	2.2426	1.3680		2.2371	1.4208	3.6798	4.3802	2.2467	1.0774	2.2534	4.3432
C4	1.3737	2.1889	2.2371		1.3722	1.4549	2.3582	3.1850	3.2850	2.1795	2.1616
C5	2.2478	2.2294	1.4208	1.3722		2.5924	3.0601	3.2969	2.2468	1.0774	3.4862
C6	2.4141	3.5510	3.6798	1.4549	2.5924		1.2224	4.4520	4.7063	2.9911	1.1055
O7	3.5513	4.5470	4.3802	2.3582	3.0601	1.2224		5.5240	5.3040	3.0231	2.0394
H8	2.0663	1.0766	2.2467	3.1850	3.2969	4.4520	5.5240		2.7438	4.3322	4.5881
H9	3.2786	2.1853	1.0774	3.2850	2.2468	4.7063	5.3040	2.7438		2.7465	5.4134
H10	3.2824	3.2800	2.2534	2.1795	1.0774	2.9911	3.0231	4.3322	2.7465		4.0374
H11	2.5493	3.8728	4.3432	2.1616	3.4862	1.1055	2.0394	4.5881	5.4134	4.0374

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.879	O1	C2	H8	115.897
O1	C4	C5	109.895	O1	C4	C6	117.153
C2	O1	C4	106.670	C2	C3	C5	106.129
C2	C3	H9	126.259	C3	C2	H8	133.224
C3	C5	C4	106.427	C3	C5	H10	128.322
C4	C5	H10	125.252	C4	C6	O7	123.246
C4	C6	H11	114.492	C5	C3	H9	127.611
C5	C4	C6	132.952	O7	C6	H11	122.263

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)