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/cc-pVDZ

	hartrees
Energy at 0K	-342.407705
Energy at 298.15K	-342.412528
HF Energy	-341.375997
Nuclear repulsion energy	270.133212

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/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'	3333	3168	0.05	155.32	0.13	0.23
2	A'	3312	3148	0.32	52.09	0.38	0.55
3	A'	3299	3135	0.85	77.35	0.66	0.79
4	A'	2970	2823	117.59	145.67	0.28	0.44
5	A'	1769	1682	185.80	112.05	0.31	0.48
6	A'	1597	1517	7.24	0.51	0.75	0.86
7	A'	1524	1448	31.90	83.34	0.32	0.48
8	A'	1449	1377	20.91	30.98	0.37	0.54
9	A'	1402	1332	2.76	14.41	0.11	0.20
10	A'	1347	1280	19.76	9.35	0.30	0.46
11	A'	1252	1190	12.07	4.47	0.50	0.67
12	A'	1211	1151	14.34	4.82	0.15	0.27
13	A'	1107	1052	7.98	8.25	0.37	0.54
14	A'	1040	988	34.50	4.26	0.32	0.48
15	A'	950	903	15.63	3.78	0.12	0.21
16	A'	890	845	6.75	6.27	0.73	0.85
17	A'	767	729	60.01	1.64	0.73	0.84
18	A'	497	472	1.12	6.37	0.30	0.46
19	A'	196	186	4.54	0.99	0.66	0.79
20	A"	1012	962	0.05	4.32	0.75	0.86
21	A"	864	822	0.12	0.49	0.75	0.86
22	A"	818	777	8.75	0.28	0.75	0.86
23	A"	768	730	59.35	0.56	0.75	0.86
24	A"	658	625	1.43	2.51	0.75	0.86
25	A"	601	571	4.13	0.12	0.75	0.86
26	A"	290	275	10.61	0.66	0.75	0.86
27	A"	134	127	1.12	1.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17526.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 16657.4 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/cc-pVDZ

A	B	C
0.26840	0.06944	0.05517

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.895
C2	-0.549	-1.744
C3	-1.744	-1.050
C4	0.000	0.369
C5	-1.388	0.330
C6	0.926	1.504
O7	2.145	1.414
H8	-0.306	-2.804
H9	-2.741	-1.486
H10	-2.050	1.195
H11	0.399	2.491

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3569	2.2587	1.3630	2.2585	2.4357	2.8300	2.0752	3.3037	3.3047	3.3878
C2	1.3569		1.3816	2.1832	2.2375	3.5678	4.1513	1.0873	2.2068	3.3000	4.3395
C3	2.2587	1.3816		2.2484	1.4259	3.6952	4.6039	2.2679	1.0883	2.2658	4.1386
C4	1.3630	2.1832	2.2484		1.3881	1.4652	2.3859	3.1874	3.3100	2.2104	2.1588
C5	2.2585	2.2375	1.4259	1.3881		2.5942	3.6947	3.3157	2.2656	1.0892	2.8029
C6	2.4357	3.5678	3.6952	1.4652	2.5942		1.2221	4.4809	4.7320	2.9921	1.1182
O7	2.8300	4.1513	4.6039	2.3859	3.6947	1.2221		4.8783	5.6820	4.2006	2.0511
H8	2.0752	1.0873	2.2679	3.1874	3.3157	4.4809	4.8783		2.7686	4.3626	5.3411
H9	3.3037	2.2068	1.0883	3.3100	2.2656	4.7320	5.6820	2.7686		2.7689	5.0670
H10	3.3047	3.3000	2.2658	2.2104	1.0892	2.9921	4.2006	4.3626	2.7689		2.7705
H11	3.3878	4.3395	4.1386	2.1588	2.8029	1.1182	2.0511	5.3411	5.0670	2.7705

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.136	O1	C2	H8	115.777
O1	C4	C5	110.358	O1	C4	C6	118.869
C2	O1	C4	106.773	C2	C3	C5	105.670
C2	C3	H9	126.217	C3	C2	H8	133.088
C3	C5	C4	106.064	C3	C5	H10	128.047
C4	C5	H10	125.889	C4	C6	O7	124.962
C4	C6	H11	112.679	C5	C3	H9	128.114
C5	C4	C6	130.773	O7	C6	H11	122.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-342.409193
Energy at 298.15K	-342.414010
HF Energy	-341.378131
Nuclear repulsion energy	269.356689

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/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'	3333	3168	0.06	164.14	0.14	0.24
2	A'	3319	3154	1.39	30.38	0.27	0.42
3	A'	3304	3140	0.33	84.47	0.74	0.85
4	A'	2994	2846	109.85	158.71	0.28	0.44
5	A'	1764	1677	157.24	99.87	0.34	0.51
6	A'	1609	1529	41.83	17.74	0.31	0.47
7	A'	1520	1445	49.72	143.28	0.30	0.46
8	A'	1458	1386	2.27	4.58	0.63	0.77
9	A'	1408	1339	9.84	20.31	0.40	0.57
10	A'	1297	1233	9.74	7.30	0.16	0.27
11	A'	1264	1201	25.70	2.23	0.75	0.86
12	A'	1196	1136	7.76	4.17	0.12	0.22
13	A'	1112	1057	15.84	10.85	0.38	0.55
14	A'	1032	981	36.92	2.21	0.24	0.39
15	A'	962	915	6.71	3.25	0.14	0.25
16	A'	889	845	4.13	5.34	0.75	0.86
17	A'	756	718	61.70	2.37	0.75	0.86
18	A'	497	473	0.64	5.84	0.37	0.54
19	A'	199	189	6.60	0.32	0.37	0.54
20	A"	1019	968	0.11	5.59	0.75	0.86
21	A"	872	829	0.38	0.50	0.75	0.86
22	A"	826	785	14.30	0.50	0.75	0.86
23	A"	761	723	52.63	0.53	0.75	0.86
24	A"	649	617	1.41	1.20	0.75	0.86
25	A"	603	573	5.55	0.22	0.75	0.86
26	A"	255	243	11.24	1.94	0.75	0.86
27	A"	157	149	2.14	1.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17527.0 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 16657.6 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=FULL/cc-pVDZ

A	B	C
0.26888	0.06789	0.05421

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.268	-0.221
C2	1.147	-1.574
C3	-0.184	-1.949
C4	0.000	0.288
C5	-0.933	-0.736
C6	-0.141	1.747
O7	-1.225	2.314
H8	2.078	-2.134
H9	-0.561	-2.970
H10	-2.013	-0.601
H11	0.828	2.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3582	2.2565	1.3663	2.2605	2.4206	3.5557	2.0775	3.3013	3.3027	2.5618
C2	1.3582		1.3826	2.1871	2.2423	3.5621	4.5547	1.0872	2.2056	3.3062	3.8896
C3	2.2565	1.3826		2.2446	1.4249	3.6960	4.3883	2.2704	1.0885	2.2717	4.3698
C4	1.3663	2.1871	2.2446		1.3862	1.4655	2.3676	3.1919	3.3061	2.2009	2.1774
C5	2.2605	2.2423	1.4249	1.3862		2.6069	3.0648	3.3203	2.2640	1.0882	3.5123
C6	2.4206	3.5621	3.6960	1.4655	2.6069		1.2234	4.4710	4.7355	3.0032	1.1166
O7	3.5557	4.5547	4.3883	2.3676	3.0648	1.2234		5.5409	5.3257	3.0202	2.0527
H8	2.0775	1.0872	2.2704	3.1919	3.3203	4.4710	5.5409		2.7690	4.3694	4.6094
H9	3.3013	2.2056	1.0885	3.3061	2.2640	4.7355	5.3257	2.7690		2.7782	5.4520
H10	3.3027	3.3062	2.2717	2.2009	1.0882	3.0032	3.0202	4.3694	2.7782		4.0621
H11	2.5618	3.8896	4.3698	2.1774	3.5123	1.1166	2.0527	4.6094	5.4520	4.0621

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.831	O1	C2	H8	115.885
O1	C4	C5	110.418	O1	C4	C6	117.428
C2	O1	C4	106.792	C2	C3	C5	105.998
C2	C3	H9	125.984	C3	C2	H8	133.284
C3	C5	C4	105.960	C3	C5	H10	128.862
C4	C5	H10	125.178	C4	C6	O7	123.149
C4	C6	H11	114.301	C5	C3	H9	128.018
C5	C4	C6	132.154	O7	C6	H11	122.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)