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-pVTZ

	hartrees
Energy at 0K	-342.823305
Energy at 298.15K	-342.828252
HF Energy	-341.474868
Nuclear repulsion energy	272.852936

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-pVTZ

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'	3335	3166	0.16	164.54	0.13	0.22
2	A'	3314	3147	0.67	28.80	0.60	0.75
3	A'	3304	3137	0.74	79.52	0.64	0.78
4	A'	2983	2832	91.13	136.28	0.28	0.44
5	A'	1760	1671	215.20	141.66	0.31	0.47
6	A'	1601	1520	7.14	0.55	0.73	0.85
7	A'	1524	1447	30.92	78.40	0.31	0.47
8	A'	1457	1383	25.60	39.00	0.34	0.51
9	A'	1416	1345	0.32	21.97	0.11	0.21
10	A'	1353	1285	20.06	7.21	0.39	0.56
11	A'	1266	1202	10.35	6.23	0.35	0.52
12	A'	1224	1162	16.42	5.10	0.09	0.16
13	A'	1120	1063	6.42	9.26	0.29	0.45
14	A'	1059	1005	35.24	4.05	0.30	0.46
15	A'	959	911	16.32	4.39	0.09	0.17
16	A'	900	855	8.65	6.26	0.71	0.83
17	A'	775	736	61.93	1.79	0.71	0.83
18	A'	503	478	1.13	6.31	0.27	0.42
19	A'	202	192	5.43	1.02	0.63	0.78
20	A"	1037	985	0.29	1.79	0.75	0.86
21	A"	918	872	0.63	0.11	0.75	0.86
22	A"	853	810	12.74	0.13	0.75	0.86
23	A"	793	753	61.56	0.05	0.75	0.86
24	A"	679	645	0.12	1.43	0.75	0.86
25	A"	624	592	6.16	0.12	0.75	0.86
26	A"	301	285	12.15	0.46	0.75	0.86
27	A"	140	133	1.60	1.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17699.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16803.9 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-pVTZ

A	B	C
0.27462	0.07069	0.05622

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.511	-0.888
C2	-0.538	-1.735
C3	-1.718	-1.050
C4	0.000	0.364
C5	-1.370	0.316
C6	0.901	1.496
O7	2.113	1.425
H8	-0.296	-2.778
H9	-2.698	-1.481
H10	-2.027	1.163
H11	0.377	2.462

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3480	2.2349	1.3523	2.2333	2.4156	2.8145	2.0552	3.2632	3.2628	3.3531
C2	1.3480		1.3650	2.1671	2.2138	3.5370	4.1254	1.0705	2.1753	3.2585	4.2962
C3	2.2349	1.3650		2.2254	1.4099	3.6529	4.5619	2.2378	1.0704	2.2347	4.0902
C4	1.3523	2.1671	2.2254		1.3710	1.4467	2.3650	3.1562	3.2688	2.1785	2.1320
C5	2.2333	2.2138	1.4099	1.3710		2.5595	3.6560	3.2753	2.2346	1.0717	2.7677
C6	2.4156	3.5370	3.6529	1.4467	2.5595		1.2142	4.4386	4.6709	2.9467	1.0995
O7	2.8145	4.1254	4.5619	2.3650	3.6560	1.2142		4.8454	5.6214	4.1483	2.0221
H8	2.0552	1.0705	2.2378	3.1562	3.2753	4.4386	4.8454		2.7296	4.3044	5.2837
H9	3.2632	2.1753	1.0704	3.2688	2.2346	4.6709	5.6214	2.7296		2.7283	5.0010
H10	3.2628	3.2585	2.2347	2.1785	1.0717	2.9467	4.1483	4.3044	2.7283		2.7325
H11	3.3531	4.2962	4.0902	2.1320	2.7677	1.0995	2.0221	5.2837	5.0010	2.7325

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.932	O1	C2	H8	115.909
O1	C4	C5	110.183	O1	C4	C6	119.278
C2	O1	C4	106.749	C2	C3	C5	105.833
C2	C3	H9	126.126	C3	C2	H8	133.159
C3	C5	C4	106.303	C3	C5	H10	127.931
C4	C5	H10	125.767	C4	C6	O7	125.215
C4	C6	H11	113.010	C5	C3	H9	128.041
C5	C4	C6	130.538	O7	C6	H11	121.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-342.824246
Energy at 298.15K	-342.829168
HF Energy	-341.475765
Nuclear repulsion energy	271.997374

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-pVTZ

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'	3335	3166	0.32	172.66	0.12	0.22
2	A'	3322	3154	1.88	16.06	0.70	0.82
3	A'	3307	3140	0.30	77.75	0.75	0.86
4	A'	3002	2850	81.16	143.09	0.27	0.43
5	A'	1753	1664	183.51	125.38	0.33	0.50
6	A'	1612	1531	45.63	19.14	0.31	0.47
7	A'	1518	1442	58.67	154.51	0.29	0.44
8	A'	1467	1393	2.31	3.62	0.25	0.40
9	A'	1420	1348	10.40	29.03	0.37	0.54
10	A'	1299	1233	13.08	7.13	0.12	0.22
11	A'	1281	1216	20.31	3.15	0.67	0.80
12	A'	1208	1147	9.83	6.12	0.12	0.21
13	A'	1125	1068	14.08	11.69	0.30	0.46
14	A'	1052	998	35.70	2.43	0.24	0.39
15	A'	971	922	7.91	4.34	0.12	0.21
16	A'	900	855	5.01	5.09	0.75	0.86
17	A'	762	724	65.80	2.39	0.75	0.86
18	A'	503	477	0.57	5.31	0.32	0.48
19	A'	205	195	7.01	0.40	0.38	0.55
20	A"	1039	987	0.17	2.95	0.75	0.86
21	A"	927	880	0.87	0.11	0.75	0.86
22	A"	861	817	16.21	0.02	0.75	0.86
23	A"	786	746	55.90	0.13	0.75	0.86
24	A"	667	633	0.22	0.57	0.75	0.86
25	A"	625	594	7.99	0.20	0.75	0.86
26	A"	261	248	12.20	1.58	0.75	0.86
27	A"	157	149	3.28	0.97	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17682.4 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 16787.7 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=FULL/cc-pVTZ

A	B	C
0.27566	0.06897	0.05516

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.242	-0.265
C2	1.076	-1.603
C3	-0.252	-1.923
C4	0.000	0.284
C5	-0.951	-0.701
C6	-0.073	1.730
O7	-1.118	2.350
H8	1.972	-2.188
H9	-0.659	-2.913
H10	-2.009	-0.537
H11	0.902	2.235

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3482	2.2317	1.3582	2.2360	2.3896	3.5231	2.0571	3.2600	3.2626	2.5236
C2	1.3482		1.3660	2.1727	2.2192	3.5257	4.5218	1.0703	2.1745	3.2647	3.8425
C3	2.2317	1.3660		2.2219	1.4086	3.6577	4.3608	2.2399	1.0706	2.2388	4.3158
C4	1.3582	2.1727	2.2219		1.3692	1.4476	2.3494	3.1629	3.2649	2.1705	2.1495
C5	2.2360	2.2192	1.4086	1.3692		2.5845	3.0557	3.2804	2.2320	1.0708	3.4719
C6	2.3896	3.5257	3.6577	1.4476	2.5845		1.2155	4.4200	4.6803	2.9811	1.0981
O7	3.5231	4.5218	4.3608	2.3494	3.0557	1.2155		5.4911	5.2839	3.0214	2.0235
H8	2.0571	1.0703	2.2399	3.1629	3.2804	4.4200	5.4911		2.7297	4.3108	4.5513
H9	3.2600	2.1745	1.0706	3.2649	2.2320	4.6803	5.2839	2.7297		2.7336	5.3803
H10	3.2626	3.2647	2.2388	2.1705	1.0708	2.9811	3.0214	4.3108	2.7336		4.0198
H11	2.5236	3.8425	4.3158	2.1495	3.4719	1.0981	2.0235	4.5513	5.3803	4.0198

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.619	O1	C2	H8	116.071
O1	C4	C5	110.137	O1	C4	C6	116.752
C2	O1	C4	106.800	C2	C3	C5	106.218
C2	C3	H9	125.923	C3	C2	H8	133.311
C3	C5	C4	106.226	C3	C5	H10	128.589
C4	C5	H10	125.185	C4	C6	O7	123.581
C4	C6	H11	114.512	C5	C3	H9	127.859
C5	C4	C6	133.111	O7	C6	H11	121.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)