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/CEP-31G*

	hartrees
Energy at 0K	-62.046453
Energy at 298.15K	-62.051189
HF Energy	-61.107135
Nuclear repulsion energy	136.920914

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/CEP-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'	3309	3142	0.21	126.23	0.20	0.33
2	A'	3287	3121	0.04	35.02	0.40	0.57
3	A'	3272	3106	1.15	56.89	0.71	0.83
4	A'	3012	2860	97.96	93.03	0.30	0.46
5	A'	1739	1651	244.16	173.25	0.29	0.45
6	A'	1590	1510	7.13	0.63	0.74	0.85
7	A'	1520	1443	33.75	96.48	0.32	0.49
8	A'	1448	1375	19.84	28.30	0.35	0.52
9	A'	1388	1318	2.93	14.67	0.11	0.19
10	A'	1351	1283	19.80	10.18	0.34	0.51
11	A'	1250	1187	13.88	5.20	0.41	0.58
12	A'	1210	1148	21.85	6.72	0.06	0.12
13	A'	1104	1048	8.63	7.82	0.36	0.53
14	A'	1049	996	37.35	3.90	0.27	0.43
15	A'	937	890	16.53	5.11	0.24	0.39
16	A'	872	828	8.14	10.16	0.71	0.83
17	A'	756	718	60.11	1.80	0.73	0.84
18	A'	488	464	1.18	7.30	0.31	0.48
19	A'	194	184	5.54	1.31	0.60	0.75
20	A"	985	935	1.79	0.45	0.75	0.86
21	A"	867	823	1.00	1.99	0.75	0.86
22	A"	830	788	46.40	6.39	0.75	0.86
23	A"	760	721	71.85	4.18	0.75	0.86
24	A"	634	602	0.86	3.14	0.75	0.86
25	A"	595	565	4.11	0.56	0.75	0.86
26	A"	288	274	16.65	0.49	0.75	0.86
27	A"	137	130	1.89	1.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17435.2 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16553.0 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/CEP-31G*

A	B	C
0.26309	0.06783	0.05393

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.519	-0.905
C2	-0.545	-1.768
C3	-1.759	-1.072
C4	0.000	0.366
C5	-1.405	0.324
C6	0.922	1.526
O7	2.160	1.453
H8	-0.283	-2.826
H9	-2.754	-1.515
H10	-2.069	1.190
H11	0.392	2.509

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3702	2.2836	1.3726	2.2832	2.4643	2.8725	2.0820	3.3294	3.3292	3.4159
C2	1.3702		1.3997	2.2028	2.2628	3.6064	4.2062	1.0894	2.2239	3.3277	4.3786
C3	2.2836	1.3997		2.2714	1.4400	3.7327	4.6615	2.2923	1.0898	2.2824	4.1767
C4	1.3726	2.2028	2.2714		1.4058	1.4819	2.4182	3.2045	3.3351	2.2268	2.1784
C5	2.2832	2.2628	1.4400	1.4058		2.6190	3.7397	3.3442	2.2810	1.0905	2.8287
C6	2.4643	3.6064	3.7327	1.4819	2.6190		1.2408	4.5161	4.7708	3.0095	1.1160
O7	2.8725	4.2062	4.6615	2.4182	3.7397	1.2408		4.9272	5.7409	4.2374	2.0596
H8	2.0820	1.0894	2.2923	3.2045	3.3442	4.5161	4.9272		2.7972	4.3948	5.3773
H9	3.3294	2.2239	1.0898	3.3351	2.2810	4.7708	5.7409	2.7972		2.7901	5.1077
H10	3.3292	3.3277	2.2824	2.2268	1.0905	3.0095	4.2374	4.3948	2.7901		2.7923
H11	3.4159	4.3786	4.1767	2.1784	2.8287	1.1160	2.0596	5.3773	5.1077	2.7923

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.064	O1	C2	H8	115.187
O1	C4	C5	110.519	O1	C4	C6	119.327
C2	O1	C4	106.862	C2	C3	C5	105.652
C2	C3	H9	126.132	C3	C2	H8	133.750
C3	C5	C4	105.903	C3	C5	H10	128.301
C4	C5	H10	125.796	C4	C6	O7	125.048
C4	C6	H11	113.215	C5	C3	H9	128.216
C5	C4	C6	130.154	O7	C6	H11	121.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-62.047547
Energy at 298.15K	-62.052252
HF Energy	-61.108528
Nuclear repulsion energy	136.479014

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/CEP-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'	3309	3142	0.45	134.75	0.20	0.33
2	A'	3294	3128	0.55	19.81	0.38	0.56
3	A'	3276	3110	0.51	58.95	0.74	0.85
4	A'	3033	2880	89.31	107.28	0.28	0.44
5	A'	1729	1641	218.44	158.68	0.30	0.47
6	A'	1608	1526	46.26	24.16	0.33	0.49
7	A'	1518	1441	51.26	168.59	0.31	0.47
8	A'	1446	1373	1.46	4.30	0.61	0.76
9	A'	1399	1328	10.82	19.60	0.34	0.51
10	A'	1286	1221	10.40	11.60	0.19	0.31
11	A'	1263	1199	23.20	2.42	0.71	0.83
12	A'	1191	1131	13.74	6.89	0.08	0.15
13	A'	1107	1051	16.61	10.27	0.41	0.58
14	A'	1042	989	37.54	2.49	0.20	0.34
15	A'	951	903	8.18	5.58	0.29	0.45
16	A'	873	828	4.54	8.62	0.75	0.86
17	A'	742	704	62.99	2.47	0.75	0.86
18	A'	487	462	0.87	7.29	0.37	0.54
19	A'	196	186	7.64	0.48	0.40	0.57
20	A"	989	939	0.92	2.04	0.75	0.86
21	A"	878	834	2.91	1.80	0.75	0.86
22	A"	836	794	45.67	5.10	0.75	0.86
23	A"	748	710	68.50	5.13	0.75	0.86
24	A"	623	591	1.19	2.42	0.75	0.86
25	A"	595	565	5.44	0.34	0.75	0.86
26	A"	255	242	17.49	1.56	0.75	0.86
27	A"	150	143	3.87	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17410.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16529.7 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/CEP-31G*

A	B	C
0.26328	0.06632	0.05297

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.267	-0.258
C2	1.115	-1.621
C3	-0.242	-1.968
C4	0.000	0.287
C5	-0.971	-0.727
C6	-0.084	1.767
O7	-1.162	2.386
H8	2.042	-2.194
H9	-0.642	-2.982
H10	-2.048	-0.564
H11	0.898	2.295

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3711	2.2803	1.3791	2.2863	2.4347	3.5904	2.0848	3.3260	3.3291	2.5793
C2	1.3711		1.4004	2.2097	2.2693	3.5941	4.6089	1.0893	2.2225	3.3351	3.9215
C3	2.2803	1.4004		2.2680	1.4395	3.7388	4.4508	2.2943	1.0899	2.2881	4.4127
C4	1.3791	2.2097	2.2680		1.4039	1.4828	2.3995	3.2127	3.3313	2.2180	2.1995
C5	2.2863	2.2693	1.4395	1.4039		2.6473	3.1195	3.3505	2.2787	1.0896	3.5532
C6	2.4347	3.5941	3.7388	1.4828	2.6473		1.2425	4.4954	4.7819	3.0483	1.1152
O7	3.5904	4.6089	4.4508	2.3995	3.1195	1.2425		5.5891	5.3936	3.0809	2.0619
H8	2.0848	1.0893	2.2943	3.2127	3.3505	4.4954	5.5891		2.7969	4.4025	4.6317
H9	3.3260	2.2225	1.0899	3.3313	2.2787	4.7819	5.3936	2.7969		2.7971	5.4968
H10	3.3291	3.3351	2.2881	2.2180	1.0896	3.0483	3.0809	4.4025	2.7971		4.1054
H11	2.5793	3.9215	4.4127	2.1995	3.5532	1.1152	2.0619	4.6317	5.4968	4.1054

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.717	O1	C2	H8	115.371
O1	C4	C5	110.473	O1	C4	C6	116.542
C2	O1	C4	106.927	C2	C3	C5	106.078
C2	C3	H9	125.912	C3	C2	H8	133.912
C3	C5	C4	105.806	C3	C5	H10	129.048
C4	C5	H10	125.147	C4	C6	O7	123.153
C4	C6	H11	114.964	C5	C3	H9	128.010
C5	C4	C6	132.985	O7	C6	H11	121.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)