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/6-31+G**

	hartrees
Energy at 0K	-342.423237
Energy at 298.15K	-342.427909
HF Energy	-341.367003
Nuclear repulsion energy	270.889090

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/6-31+G**

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'	3365	3161	0.09	148.78	0.14	0.24
2	A'	3342	3139	0.34	68.67	0.35	0.51
3	A'	3328	3126	0.91	70.50	0.60	0.75
4	A'	3033	2848	86.41	134.57	0.31	0.48
5	A'	1736	1630	248.99	205.02	0.30	0.46
6	A'	1606	1508	6.28	0.84	0.07	0.12
7	A'	1530	1437	36.33	119.30	0.27	0.43
8	A'	1463	1374	21.30	40.51	0.39	0.57
9	A'	1416	1330	0.39	27.62	0.09	0.17
10	A'	1353	1271	22.32	8.23	0.45	0.62
11	A'	1272	1195	12.99	8.17	0.31	0.48
12	A'	1221	1146	19.94	7.87	0.06	0.12
13	A'	1123	1055	5.74	10.87	0.30	0.46
14	A'	1069	1004	36.64	5.06	0.36	0.52
15	A'	955	897	17.04	5.49	0.06	0.12
16	A'	896	842	8.83	7.06	0.71	0.83
17	A'	768	721	61.83	2.11	0.75	0.86
18	A'	500	470	1.34	6.75	0.22	0.36
19	A'	204	192	5.59	1.18	0.65	0.79
20	A"	985	925	0.10	1.99	0.75	0.86
21	A"	808	759	2.59	0.19	0.75	0.86
22	A"	790	742	11.64	0.68	0.75	0.86
23	A"	750	704	81.34	1.39	0.75	0.86
24	A"	614	577	6.64	1.10	0.75	0.86
25	A"	548	515	0.61	0.09	0.75	0.86
26	A"	261	245	14.10	0.70	0.75	0.86
27	A"	117	110	1.17	1.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17525.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 16459.8 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/6-31+G**

A	B	C
0.27037	0.06980	0.05548

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.896
C2	-0.564	-1.740
C3	-1.742	-1.036
C4	0.000	0.373
C5	-1.380	0.335
C6	0.925	1.496
O7	2.151	1.396
H8	-0.327	-2.789
H9	-2.732	-1.457
H10	-2.034	1.191
H11	0.428	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3599	2.2489	1.3648	2.2488	2.4288	2.8232	2.0666	3.2833	3.2844	3.3766
C2	1.3599		1.3725	2.1869	2.2291	3.5620	4.1478	1.0754	2.1870	3.2787	4.3350
C3	2.2489	1.3725		2.2409	1.4177	3.6779	4.5906	2.2527	1.0763	2.2459	4.1322
C4	1.3648	2.1869	2.2409		1.3806	1.4549	2.3819	3.1788	3.2891	2.1923	2.1500
C5	2.2488	2.2291	1.4177	1.3806		2.5814	3.6874	3.2961	2.2450	1.0775	2.8061
C6	2.4288	3.5620	3.6779	1.4549	2.5814		1.2300	4.4639	4.7013	2.9752	1.1025
O7	2.8232	4.1478	4.5906	2.3819	3.6874	1.2300		4.8633	5.6562	4.1905	2.0356
H8	2.0666	1.0754	2.2527	3.1788	3.2961	4.4639	4.8633		2.7495	4.3302	5.3227
H9	3.2833	2.1870	1.0763	3.2891	2.2450	4.7013	5.6562	2.7495		2.7387	5.0493
H10	3.2844	3.2787	2.2459	2.1923	1.0775	2.9752	4.1905	4.3302	2.7387		2.7797
H11	3.3766	4.3350	4.1322	2.1500	2.8061	1.1025	2.0356	5.3227	5.0493	2.7797

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.789	O1	C2	H8	115.634
O1	C4	C5	109.992	O1	C4	C6	118.907
C2	O1	C4	106.768	C2	C3	C5	106.046
C2	C3	H9	126.111	C3	C2	H8	133.577
C3	C5	C4	106.405	C3	C5	H10	127.821
C4	C5	H10	125.774	C4	C6	O7	124.831
C4	C6	H11	113.714	C5	C3	H9	127.843
C5	C4	C6	131.101	O7	C6	H11	121.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-342.424460
Energy at 298.15K	-342.429102
HF Energy	-341.368656
Nuclear repulsion energy	269.959248

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/6-31+G**

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'	3366	3161	0.03	154.61	0.15	0.25
2	A'	3347	3144	1.57	48.96	0.20	0.33
3	A'	3335	3132	0.39	75.89	0.74	0.85
4	A'	3056	2870	71.68	134.57	0.29	0.45
5	A'	1728	1623	209.47	182.30	0.32	0.49
6	A'	1619	1521	49.82	19.04	0.34	0.51
7	A'	1527	1434	66.53	231.32	0.27	0.42
8	A'	1466	1377	1.63	4.48	0.35	0.52
9	A'	1424	1338	10.14	30.50	0.38	0.55
10	A'	1297	1218	24.04	5.79	0.13	0.24
11	A'	1282	1204	13.59	8.52	0.38	0.55
12	A'	1202	1129	13.27	10.11	0.10	0.18
13	A'	1126	1058	13.92	13.40	0.35	0.52
14	A'	1061	997	34.51	3.31	0.29	0.46
15	A'	969	910	9.44	6.15	0.08	0.16
16	A'	896	842	5.22	5.68	0.74	0.85
17	A'	758	712	67.58	3.05	0.72	0.84
18	A'	498	468	0.88	5.49	0.26	0.41
19	A'	206	193	7.55	0.57	0.39	0.56
20	A"	996	935	0.09	3.02	0.75	0.86
21	A"	818	768	0.05	0.04	0.75	0.86
22	A"	800	751	23.36	0.40	0.75	0.86
23	A"	742	697	70.54	1.73	0.75	0.86
24	A"	613	576	6.88	0.67	0.75	0.86
25	A"	545	512	0.65	0.01	0.75	0.86
26	A"	214	201	15.87	1.84	0.75	0.86
27	A"	139	131	2.52	0.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17513.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 16448.8 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/6-31+G**

A	B	C
0.27173	0.06795	0.05436

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.284
C2	1.062	-1.632
C3	-0.278	-1.932
C4	0.000	0.288
C5	-0.967	-0.694
C6	-0.044	1.743
O7	-1.095	2.384
H8	1.957	-2.228
H9	-0.703	-2.921
H10	-2.030	-0.519
H11	0.937	2.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3605	2.2455	1.3715	2.2517	2.4029	3.5501	2.0692	3.2797	3.2846	2.5449
C2	1.3605		1.3732	2.1935	2.2352	3.5511	4.5584	1.0752	2.1856	3.2855	3.8758
C3	2.2455	1.3732		2.2373	1.4169	3.6824	4.3928	2.2544	1.0764	2.2506	4.3475
C4	1.3715	2.1935	2.2373		1.3784	1.4557	2.3652	3.1867	3.2851	2.1838	2.1673
C5	2.2517	2.2352	1.4169	1.3784		2.6059	3.0807	3.3018	2.2428	1.0765	3.4997
C6	2.4029	3.5511	3.6824	1.4557	2.6059		1.2314	4.4459	4.7103	3.0091	1.1009
O7	3.5501	4.5584	4.3928	2.3652	3.0807	1.2314		5.5300	5.3197	3.0490	2.0374
H8	2.0692	1.0752	2.2544	3.1867	3.3018	4.4459	5.5300		2.7487	4.3372	4.5844
H9	3.2797	2.1856	1.0764	3.2851	2.2428	4.7103	5.3197	2.7487		2.7446	5.4175
H10	3.2846	3.2855	2.2506	2.1838	1.0765	3.0091	3.0490	4.3372	2.7446		4.0522
H11	2.5449	3.8758	4.3475	2.1673	3.4997	1.1009	2.0374	4.5844	5.4175	4.0522

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.454	O1	C2	H8	115.826
O1	C4	C5	109.941	O1	C4	C6	116.375
C2	O1	C4	106.817	C2	C3	C5	106.464
C2	C3	H9	125.875	C3	C2	H8	133.720
C3	C5	C4	106.324	C3	C5	H10	128.489
C4	C5	H10	125.187	C4	C6	O7	123.119
C4	C6	H11	115.232	C5	C3	H9	127.661
C5	C4	C6	133.684	O7	C6	H11	121.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)