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/TZVP

	hartrees
Energy at 0K	-342.533258
Energy at 298.15K
HF Energy	-341.461365
Nuclear repulsion energy	271.536256

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/TZVP

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	3159	0.07	150.13	0.13	0.22
2	A'	3311	3139	0.42	58.63	0.35	0.52
3	A'	3298	3126	0.87	68.09	0.60	0.75
4	A'	2986	2831	94.21	135.42	0.28	0.44
5	A'	1737	1646	218.05	158.70	0.29	0.45
6	A'	1590	1507	7.33	0.32	0.63	0.78
7	A'	1519	1439	31.93	91.57	0.29	0.45
8	A'	1448	1372	26.28	60.33	0.32	0.49
9	A'	1419	1345	1.12	19.69	0.10	0.18
10	A'	1334	1265	23.42	7.49	0.43	0.60
11	A'	1261	1195	9.35	7.79	0.35	0.52
12	A'	1219	1155	22.07	6.55	0.09	0.16
13	A'	1117	1059	5.84	9.60	0.36	0.53
14	A'	1057	1002	36.12	5.35	0.30	0.46
15	A'	955	906	16.10	4.86	0.08	0.15
16	A'	900	854	8.05	7.39	0.72	0.83
17	A'	772	731	63.52	2.54	0.70	0.82
18	A'	501	475	1.24	6.37	0.26	0.41
19	A'	203	193	5.20	1.19	0.63	0.78
20	A"	971	921	0.00	2.49	0.75	0.86
21	A"	728	690	36.65	0.10	0.75	0.86
22	A"	704	667	7.57	0.12	0.75	0.86
23	A"	686	650	32.99	0.32	0.75	0.86
24	A"	571	541	15.64	0.76	0.75	0.86
25	A"	250	237	10.98	0.69	0.75	0.86
26	A"	108	102	1.23	0.83	0.75	0.86
27	A"	405i	384i	0.91	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16785.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 15910.5 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 MP2/TZVP

A	B	C
0.27204	0.07001	0.05568

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.506	-0.895
C2	-0.555	-1.739
C3	-1.733	-1.044
C4	0.000	0.368
C5	-1.376	0.327
C6	0.919	1.498
O7	2.135	1.412
H8	-0.315	-2.788
H9	-2.721	-1.471
H10	-2.032	1.182
H11	0.406	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3553	2.2436	1.3605	2.2437	2.4285	2.8246	2.0634	3.2781	3.2797	3.3735
C2	1.3553		1.3679	2.1786	2.2233	3.5566	4.1431	1.0761	2.1832	3.2735	4.3241
C3	2.2436	1.3679		2.2350	1.4168	3.6732	4.5818	2.2475	1.0768	2.2460	4.1197
C4	1.3605	2.1786	2.2350		1.3763	1.4566	2.3768	3.1716	3.2841	2.1892	2.1479
C5	2.2437	2.2233	1.4168	1.3763		2.5760	3.6746	3.2908	2.2456	1.0779	2.7924
C6	2.4285	3.5566	3.6732	1.4566	2.5760		1.2192	4.4602	4.6972	2.9679	1.1049
O7	2.8246	4.1431	4.5818	2.3768	3.6746	1.2192		4.8628	5.6476	4.1736	2.0302
H8	2.0634	1.0761	2.2475	3.1716	3.2908	4.4602	4.8628		2.7432	4.3255	5.3142
H9	3.2781	2.1832	1.0768	3.2841	2.2456	4.6972	5.6476	2.7432		2.7408	5.0364
H10	3.2797	3.2735	2.2460	2.1892	1.0779	2.9679	4.1736	4.3255	2.7408		2.7610
H11	3.3735	4.3241	4.1197	2.1479	2.7924	1.1049	2.0302	5.3142	5.0364	2.7610

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.951	O1	C2	H8	115.653
O1	C4	C5	110.136	O1	C4	C6	119.058
C2	O1	C4	106.678	C2	C3	C5	105.943
C2	C3	H9	126.111	C3	C2	H8	133.396
C3	C5	C4	106.292	C3	C5	H10	127.880
C4	C5	H10	125.828	C4	C6	O7	125.080
C4	C6	H11	113.255	C5	C3	H9	127.946
C5	C4	C6	130.806	O7	C6	H11	121.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-342.534285
Energy at 298.15K
HF Energy	-341.462868
Nuclear repulsion energy	270.669068

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/TZVP

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'	3333	3159	0.02	155.34	0.13	0.23
2	A'	3316	3143	1.59	42.15	0.20	0.34
3	A'	3303	3131	0.31	72.62	0.74	0.85
4	A'	3009	2852	81.25	141.54	0.27	0.43
5	A'	1731	1641	180.56	135.37	0.32	0.48
6	A'	1600	1517	46.08	20.78	0.31	0.48
7	A'	1512	1433	65.28	199.90	0.27	0.43
8	A'	1463	1387	3.67	3.82	0.56	0.72
9	A'	1415	1341	8.42	36.21	0.39	0.56
10	A'	1285	1218	20.19	6.44	0.13	0.23
11	A'	1273	1206	16.78	5.00	0.48	0.65
12	A'	1203	1140	14.62	9.57	0.13	0.23
13	A'	1121	1062	13.86	12.33	0.42	0.59
14	A'	1050	996	34.26	3.55	0.24	0.39
15	A'	968	918	8.08	4.95	0.12	0.21
16	A'	900	853	5.34	5.84	0.75	0.86
17	A'	760	721	66.58	3.31	0.75	0.86
18	A'	499	473	0.87	5.32	0.31	0.47
19	A'	207	196	6.71	0.56	0.44	0.61
20	A"	982	931	0.05	3.20	0.75	0.86
21	A"	730	692	37.04	0.15	0.75	0.86
22	A"	709	672	5.45	0.13	0.75	0.86
23	A"	682	647	36.19	0.19	0.75	0.86
24	A"	568	538	15.14	0.83	0.75	0.86
25	A"	196	186	11.28	1.19	0.75	0.86
26	A"	137	130	2.71	0.74	0.75	0.86
27	A"	447i	424i	0.27	0.38	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16752.4 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 15879.6 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/TZVP

A	B	C
0.27332	0.06825	0.05461

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.245	-0.278
C2	1.066	-1.621
C3	-0.267	-1.930
C4	0.000	0.285
C5	-0.962	-0.697
C6	-0.058	1.741
O7	-1.102	2.372
H8	1.964	-2.214
H9	-0.686	-2.923
H10	-2.025	-0.525
H11	0.925	2.242

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3556	2.2403	1.3664	2.2465	2.4026	3.5402	2.0656	3.2748	3.2797	2.5399
C2	1.3556		1.3686	2.1841	2.2290	3.5452	4.5445	1.0759	2.1821	3.2801	3.8660
C3	2.2403	1.3686		2.2312	1.4160	3.6774	4.3830	2.2492	1.0769	2.2509	4.3395
C4	1.3664	2.1841	2.2312		1.3741	1.4574	2.3607	3.1784	3.2800	2.1810	2.1650
C5	2.2465	2.2290	1.4160	1.3741		2.5998	3.0721	3.2961	2.2433	1.0771	3.4924
C6	2.4026	3.5452	3.6774	1.4574	2.5998		1.2206	4.4419	4.7058	3.0008	1.1033
O7	3.5402	4.5445	4.3830	2.3607	3.0721	1.2206		5.5171	5.3115	3.0405	2.0318
H8	2.0656	1.0759	2.2492	3.1784	3.2961	4.4419	5.5171		2.7427	4.3322	4.5756
H9	3.2748	2.1821	1.0769	3.2800	2.2433	4.7058	5.3115	2.7427		2.7469	5.4102
H10	3.2797	3.2801	2.2509	2.1810	1.0771	3.0008	3.0405	4.3322	2.7469		4.0449
H11	2.5399	3.8660	4.3395	2.1650	3.4924	1.1033	2.0318	4.5756	5.4102	4.0449

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.639	O1	C2	H8	115.836
O1	C4	C5	110.119	O1	C4	C6	116.572
C2	O1	C4	106.716	C2	C3	C5	106.333
C2	C3	H9	125.907	C3	C2	H8	133.525
C3	C5	C4	106.192	C3	C5	H10	128.558
C4	C5	H10	125.250	C4	C6	O7	123.412
C4	C6	H11	114.742	C5	C3	H9	127.760
C5	C4	C6	133.308	O7	C6	H11	121.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)