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/daug-cc-pVDZ

	hartrees
Energy at 0K	-342.481784
Energy at 298.15K	-342.486579
HF Energy	-341.396081
Nuclear repulsion energy	269.577393

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/daug-cc-pVDZ

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'	3320	3320	0.16	166.44	0.11	0.20
2	A'	3299	3299	0.52	58.32	0.32	0.49
3	A'	3287	3287	0.80	74.45	0.64	0.78
4	A'	2978	2978	84.12	141.63	0.27	0.43
5	A'	1714	1714	257.05	212.87	0.29	0.44
6	A'	1572	1572	8.87	0.56	0.19	0.32
7	A'	1503	1503	29.88	111.48	0.24	0.39
8	A'	1432	1432	19.44	29.59	0.44	0.61
9	A'	1379	1379	0.58	27.94	0.09	0.17
10	A'	1333	1333	17.90	8.75	0.42	0.59
11	A'	1237	1237	8.90	7.56	0.28	0.44
12	A'	1193	1193	17.88	7.23	0.06	0.12
13	A'	1098	1098	5.48	12.07	0.22	0.36
14	A'	1041	1041	35.73	4.61	0.32	0.49
15	A'	938	938	16.20	6.59	0.05	0.10
16	A'	884	884	8.64	5.63	0.71	0.83
17	A'	760	760	59.48	1.69	0.75	0.86
18	A'	494	494	1.21	7.68	0.17	0.29
19	A'	199	199	5.54	1.00	0.63	0.77
20	A"	984	984	0.22	0.85	0.75	0.86
21	A"	872	872	0.00	0.04	0.75	0.86
22	A"	804	804	13.58	0.87	0.75	0.86
23	A"	751	751	65.86	1.28	0.75	0.86
24	A"	646	646	1.18	0.53	0.75	0.86
25	A"	599	599	4.59	0.06	0.75	0.86
26	A"	284	284	12.75	0.31	0.75	0.86
27	A"	129	129	1.42	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17364.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17364.0 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=FULL/daug-cc-pVDZ

A	B	C
0.26767	0.06909	0.05491

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

Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.896
C2	-0.540	-1.756
C3	-1.739	-1.064
C4	0.000	0.370
C5	-1.390	0.320
C6	0.912	1.513
O7	2.138	1.439
H8	-0.289	-2.812
H9	-2.731	-1.505
H10	-2.057	1.179
H11	0.385	2.494

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3631	2.2614	1.3667	2.2613	2.4411	2.8429	2.0793	3.3046	3.3053	3.3923
C2	1.3631		1.3838	2.1937	2.2432	3.5776	4.1699	1.0855	2.2053	3.3038	4.3499
C3	2.2614	1.3838		2.2535	1.4267	3.6969	4.6149	2.2709	1.0864	2.2654	4.1434
C4	1.3667	2.1937	2.2535		1.3914	1.4626	2.3910	3.1952	3.3129	2.2101	2.1589
C5	2.2613	2.2432	1.4267	1.3914		2.5934	3.7023	3.3199	2.2644	1.0873	2.8070
C6	2.4411	3.5776	3.6969	1.4626	2.5934		1.2288	4.4893	4.7311	2.9873	1.1136
O7	2.8429	4.1699	4.6149	2.3910	3.7023	1.2288		4.8960	5.6907	4.2031	2.0466
H8	2.0793	1.0855	2.2709	3.1952	3.3199	4.4893	4.8960		2.7699	4.3651	5.3491
H9	3.3046	2.2053	1.0864	3.3129	2.2644	4.7311	5.6907	2.7699		2.7676	5.0698
H10	3.3053	3.3038	2.2654	2.2101	1.0873	2.9873	4.2031	4.3651	2.7676		2.7729
H11	3.3923	4.3499	4.1434	2.1589	2.8070	1.1136	2.0466	5.3491	5.0698	2.7729

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.822	O1	C2	H8	115.785
O1	C4	C5	110.141	O1	C4	C6	119.225
C2	O1	C4	106.950	C2	C3	C5	105.898
C2	C3	H9	126.023	C3	C2	H8	133.393
C3	C5	C4	106.189	C3	C5	H10	128.095
C4	C5	H10	125.716	C4	C6	O7	125.118
C4	C6	H11	113.171	C5	C3	H9	128.079
C5	C4	C6	130.634	O7	C6	H11	121.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/daug-cc-pVDZ

	hartrees
Energy at 0K	-342.482540
Energy at 298.15K	-342.487300
HF Energy	-341.396581
Nuclear repulsion energy	268.696535

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/daug-cc-pVDZ

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'	3321	3321	0.05	172.71	0.11	0.20
2	A'	3305	3305	1.90	41.46	0.20	0.34
3	A'	3291	3291	0.27	78.34	0.74	0.85
4	A'	2998	2998	73.77	146.33	0.26	0.41
5	A'	1705	1705	220.87	192.14	0.31	0.48
6	A'	1587	1587	53.39	19.98	0.30	0.46
7	A'	1499	1499	49.90	197.18	0.25	0.40
8	A'	1434	1434	2.02	5.69	0.12	0.22
9	A'	1391	1391	10.11	29.88	0.37	0.54
10	A'	1272	1272	13.35	7.20	0.09	0.17
11	A'	1248	1248	18.08	5.64	0.60	0.75
12	A'	1177	1177	9.14	9.52	0.09	0.17
13	A'	1103	1103	14.09	14.93	0.23	0.37
14	A'	1035	1035	35.25	2.63	0.27	0.43
15	A'	951	951	8.67	7.00	0.06	0.12
16	A'	884	884	4.80	4.30	0.74	0.85
17	A'	748	748	64.72	2.58	0.69	0.82
18	A'	493	493	0.72	6.11	0.22	0.36
19	A'	200	200	7.06	0.42	0.25	0.41
20	A"	992	992	0.12	1.44	0.75	0.86
21	A"	880	880	0.02	0.05	0.75	0.86
22	A"	812	812	22.20	0.42	0.75	0.86
23	A"	738	738	55.88	1.58	0.75	0.86
24	A"	637	637	1.66	0.24	0.75	0.86
25	A"	599	599	5.42	0.09	0.75	0.86
26	A"	240	240	13.37	1.57	0.75	0.86
27	A"	148	148	2.80	0.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17344.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17344.4 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 MP2=FULL/daug-cc-pVDZ

A	B	C
0.26862	0.06738	0.05387

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

Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.283
C2	1.070	-1.634
C3	-0.279	-1.944
C4	0.000	0.288
C5	-0.976	-0.701
C6	-0.048	1.751
O7	-1.096	2.394
H8	1.975	-2.233
H9	-0.702	-2.945
H10	-2.048	-0.522
H11	0.946	2.250

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3628	2.2578	1.3738	2.2645	2.4122	3.5594	2.0809	3.3009	3.3061	2.5513
C2	1.3628		1.3850	2.2002	2.2493	3.5647	4.5738	1.0853	2.2046	3.3106	3.8862
C3	2.2578	1.3850		2.2500	1.4254	3.7024	4.4146	2.2731	1.0866	2.2693	4.3699
C4	1.3738	2.2002	2.2500		1.3896	1.4633	2.3741	3.2031	3.3090	2.2025	2.1781
C5	2.2645	2.2493	1.4254	1.3896		2.6215	3.0972	3.3256	2.2614	1.0866	3.5218
C6	2.4122	3.5647	3.7024	1.4633	2.6215		1.2303	4.4682	4.7416	3.0279	1.1120
O7	3.5594	4.5738	4.4146	2.3741	3.0972	1.2303		5.5539	5.3540	3.0677	2.0473
H8	2.0809	1.0853	2.2731	3.2031	3.3256	4.4682	5.5539		2.7702	4.3719	4.6001
H9	3.3009	2.2046	1.0866	3.3090	2.2614	4.7416	5.3540	2.7702		2.7720	5.4507
H10	3.3061	3.3106	2.2693	2.2025	1.0866	3.0279	3.0677	4.3719	2.7720		4.0805
H11	2.5513	3.8862	4.3699	2.1781	3.5218	1.1120	2.0473	4.6001	5.4507	4.0805

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.498	O1	C2	H8	115.961
O1	C4	C5	110.053	O1	C4	C6	116.434
C2	O1	C4	107.020	C2	C3	C5	106.314
C2	C3	H9	125.822	C3	C2	H8	133.542
C3	C5	C4	106.116	C3	C5	H10	128.718
C4	C5	H10	125.167	C4	C6	O7	123.387
C4	C6	H11	114.824	C5	C3	H9	127.864
C5	C4	C6	133.513	O7	C6	H11	121.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)