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-121G*

	hartrees
Energy at 0K	-62.126767
Energy at 298.15K	-62.131325
HF Energy	-61.125188
Nuclear repulsion energy	137.797098

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-121G*

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'	3306	3150	0.20	143.97	0.15	0.25
2	A'	3284	3129	0.15	68.49	0.35	0.51
3	A'	3270	3116	1.57	69.97	0.60	0.75
4	A'	2994	2852	99.41	138.21	0.29	0.45
5	A'	1702	1622	227.24	160.72	0.29	0.44
6	A'	1570	1496	5.74	0.37	0.26	0.42
7	A'	1498	1427	33.99	90.12	0.32	0.49
8	A'	1434	1366	25.20	48.69	0.34	0.51
9	A'	1391	1325	0.88	21.54	0.12	0.21
10	A'	1327	1265	21.82	8.30	0.35	0.52
11	A'	1246	1188	15.48	6.54	0.39	0.56
12	A'	1208	1151	20.92	6.89	0.10	0.18
13	A'	1103	1051	6.33	9.12	0.36	0.53
14	A'	1051	1001	37.51	5.33	0.26	0.41
15	A'	940	896	16.09	5.12	0.12	0.22
16	A'	884	842	8.00	7.45	0.70	0.82
17	A'	757	722	64.18	2.36	0.74	0.85
18	A'	490	466	1.36	6.96	0.28	0.44
19	A'	199	189	5.32	1.07	0.66	0.79
20	A"	971	925	0.25	3.23	0.75	0.86
21	A"	772	735	43.19	0.02	0.75	0.86
22	A"	742	707	24.78	0.19	0.75	0.86
23	A"	715	681	39.19	0.23	0.75	0.86
24	A"	620	590	6.25	1.62	0.75	0.86
25	A"	471	449	0.00	0.04	0.75	0.86
26	A"	274	261	12.74	0.54	0.75	0.86
27	A"	126	120	1.91	1.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17171.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 16360.7 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-121G*

A	B	C
0.26630	0.06889	0.05473

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.499	-0.904
C2	-0.581	-1.744
C3	-1.764	-1.029
C4	0.000	0.375
C5	-1.390	0.350
C6	0.948	1.501
O7	2.178	1.382
H8	-0.345	-2.801
H9	-2.764	-1.446
H10	-2.042	1.216
H11	0.459	2.496

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3686	2.2671	1.3732	2.2671	2.4459	2.8359	2.0759	3.3076	3.3087	3.3999
C2	1.3686		1.3828	2.1981	2.2450	3.5871	4.1694	1.0821	2.2030	3.3010	4.3660
C3	2.2671	1.3828		2.2555	1.4291	3.7091	4.6212	2.2700	1.0826	2.2622	4.1680
C4	1.3732	2.1981	2.2555		1.3901	1.4711	2.3990	3.1946	3.3101	2.2077	2.1695
C5	2.2671	2.2450	1.4291	1.3901		2.6056	3.7139	3.3191	2.2612	1.0838	2.8328
C6	2.4459	3.5871	3.7091	1.4711	2.6056		1.2355	4.4910	4.7391	3.0030	1.1087
O7	2.8359	4.1694	4.6212	2.3990	3.7139	1.2355		4.8841	5.6935	4.2225	2.0479
H8	2.0759	1.0821	2.2700	3.1946	3.3191	4.4910	4.8841		2.7723	4.3600	5.3570
H9	3.3076	2.2030	1.0826	3.3101	2.2612	4.7391	5.6935	2.7723		2.7582	5.0919
H10	3.3087	3.3010	2.2622	2.2077	1.0838	3.0030	4.2225	4.3600	2.7582		2.8094
H11	3.3999	4.3660	4.1680	2.1695	2.8328	1.1087	2.0479	5.3570	5.0919	2.8094

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.966	O1	C2	H8	115.282
O1	C4	C5	110.254	O1	C4	C6	118.572
C2	O1	C4	106.583	C2	C3	C5	105.943
C2	C3	H9	126.217	C3	C2	H8	133.752
C3	C5	C4	106.256	C3	C5	H10	127.841
C4	C5	H10	125.903	C4	C6	O7	124.606
C4	C6	H11	113.737	C5	C3	H9	127.840
C5	C4	C6	131.175	O7	C6	H11	121.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-62.128347
Energy at 298.15K	-62.132882
HF Energy	-61.126845
Nuclear repulsion energy	137.313860

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-121G*

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'	3306	3150	0.24	149.53	0.15	0.26
2	A'	3289	3134	0.40	48.32	0.19	0.31
3	A'	3277	3122	0.88	77.39	0.74	0.85
4	A'	3016	2873	84.56	142.71	0.28	0.44
5	A'	1696	1616	190.51	138.43	0.31	0.47
6	A'	1583	1509	48.35	21.99	0.32	0.48
7	A'	1493	1423	64.35	188.40	0.29	0.45
8	A'	1443	1375	2.13	4.17	0.60	0.75
9	A'	1396	1330	11.03	33.02	0.37	0.54
10	A'	1274	1213	12.66	9.34	0.14	0.25
11	A'	1262	1202	26.02	3.72	0.62	0.76
12	A'	1188	1132	14.05	8.04	0.13	0.23
13	A'	1106	1054	13.61	11.63	0.39	0.56
14	A'	1044	995	36.53	3.22	0.20	0.33
15	A'	953	908	8.56	5.05	0.14	0.24
16	A'	885	843	4.53	6.36	0.75	0.86
17	A'	747	712	67.10	2.69	0.75	0.86
18	A'	489	466	0.81	6.02	0.34	0.51
19	A'	199	190	7.08	0.43	0.44	0.61
20	A"	981	935	0.05	4.61	0.75	0.86
21	A"	781	744	45.61	0.07	0.75	0.86
22	A"	750	715	12.93	0.16	0.75	0.86
23	A"	706	673	48.42	0.05	0.75	0.86
24	A"	613	584	5.97	1.23	0.75	0.86
25	A"	462	440	0.00	0.13	0.75	0.86
26	A"	240	229	13.29	1.55	0.75	0.86
27	A"	146	139	3.63	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17161.3 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 16351.3 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-121G*

A	B	C
0.26741	0.06708	0.05363

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.257	-0.281
C2	1.074	-1.638
C3	-0.275	-1.948
C4	0.000	0.287
C5	-0.974	-0.702
C6	-0.050	1.757
O7	-1.110	2.394
H8	1.979	-2.230
H9	-0.699	-2.944
H10	-2.042	-0.524
H11	0.936	2.262

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3696	2.2640	1.3793	2.2703	2.4210	3.5719	2.0788	3.3043	3.3080	2.5635
C2	1.3696		1.3837	2.2041	2.2513	3.5763	4.5855	1.0820	2.2016	3.3087	3.9031
C3	2.2640	1.3837		2.2513	1.4284	3.7118	4.4213	2.2719	1.0828	2.2690	4.3808
C4	1.3793	2.2041	2.2513		1.3878	1.4713	2.3818	3.2019	3.3057	2.1972	2.1861
C5	2.2703	2.2513	1.4284	1.3878		2.6271	3.0989	3.3250	2.2591	1.0829	3.5262
C6	2.4210	3.5763	3.7118	1.4713	2.6271		1.2371	4.4739	4.7460	3.0290	1.1072
O7	3.5719	4.5855	4.4213	2.3818	3.0989	1.2371		5.5612	5.3540	3.0634	2.0501
H8	2.0788	1.0820	2.2719	3.2019	3.3250	4.4739	5.5612		2.7715	4.3681	4.6123
H9	3.3043	2.2016	1.0828	3.3057	2.2591	4.7460	5.3540	2.7715		2.7677	5.4572
H10	3.3080	3.3087	2.2690	2.1972	1.0829	3.0290	3.0634	4.3681	2.7677		4.0783
H11	2.5635	3.9031	4.3808	2.1861	3.5262	1.1072	2.0501	4.6123	5.4572	4.0783

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.626	O1	C2	H8	115.476
O1	C4	C5	110.264	O1	C4	C6	116.232
C2	O1	C4	106.602	C2	C3	C5	106.362
C2	C3	H9	125.962	C3	C2	H8	133.898
C3	C5	C4	106.145	C3	C5	H10	128.733
C4	C5	H10	125.122	C4	C6	O7	122.908
C4	C6	H11	115.218	C5	C3	H9	127.676
C5	C4	C6	133.504	O7	C6	H11	121.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)