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-31G

	hartrees
Energy at 0K	-61.552823
Energy at 298.15K	-61.557387
HF Energy	-60.933849
Nuclear repulsion energy	133.931525

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-31G

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'	3299	3188	1.62	115.27	0.22	0.37
2	A'	3260	3150	1.49	57.06	0.30	0.46
3	A'	3240	3131	3.13	53.60	0.74	0.85
4	A'	3005	2903	107.89	108.84	0.27	0.42
5	A'	1597	1544	133.80	162.37	0.28	0.44
6	A'	1513	1462	9.61	34.83	0.27	0.43
7	A'	1455	1406	28.46	82.47	0.37	0.54
8	A'	1397	1350	10.09	37.95	0.21	0.34
9	A'	1356	1310	0.19	15.03	0.21	0.35
10	A'	1274	1231	20.22	2.98	0.74	0.85
11	A'	1232	1191	9.23	3.45	0.50	0.66
12	A'	1149	1110	19.92	15.74	0.08	0.14
13	A'	1057	1022	14.25	7.11	0.75	0.86
14	A'	1023	989	24.63	2.49	0.34	0.50
15	A'	886	857	8.71	8.14	0.33	0.50
16	A'	867	838	11.59	10.28	0.54	0.70
17	A'	725	701	62.93	2.93	0.75	0.85
18	A'	478	462	1.55	9.45	0.32	0.48
19	A'	193	187	4.97	1.82	0.58	0.73
20	A"	924	893	2.88	0.51	0.75	0.86
21	A"	816	788	0.28	2.31	0.75	0.86
22	A"	797	770	45.56	7.25	0.75	0.86
23	A"	722	697	79.45	3.69	0.75	0.86
24	A"	599	579	2.21	3.00	0.75	0.86
25	A"	582	563	3.13	0.62	0.75	0.86
26	A"	273	264	19.63	0.71	0.75	0.86
27	A"	126	122	2.80	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16923.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16353.1 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-31G

A	B	C
0.25236	0.06473	0.05152

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.540	-0.934
C2	-0.568	-1.829
C3	-1.784	-1.100
C4	0.000	0.386
C5	-1.423	0.323
C6	0.920	1.566
O7	2.201	1.510
H8	-0.307	-2.887
H9	-2.788	-1.531
H10	-2.097	1.183
H11	0.389	2.547

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4245	2.3299	1.4270	2.3314	2.5288	2.9554	2.1285	3.3813	3.3827	3.4848
C2	1.4245		1.4174	2.2871	2.3157	3.7066	4.3381	1.0900	2.2398	3.3784	4.4795
C3	2.3299	1.4174		2.3218	1.4682	3.7969	4.7636	2.3186	1.0927	2.3048	4.2451
C4	1.4270	2.2871	2.3218		1.4243	1.4958	2.4714	3.2879	3.3835	2.2438	2.1954
C5	2.3314	2.3157	1.4682	1.4243		2.6520	3.8134	3.3989	2.3022	1.0932	2.8684
C6	2.5288	3.7066	3.7969	1.4958	2.6520		1.2822	4.6187	4.8309	3.0417	1.1161
O7	2.9554	4.3381	4.7636	2.4714	3.8134	1.2822		5.0622	5.8428	4.3110	2.0880
H8	2.1285	1.0900	2.3186	3.2879	3.3989	4.6187	5.0622		2.8280	4.4471	5.4786
H9	3.3813	2.2398	1.0927	3.3835	2.3022	4.8309	5.8428	2.8280		2.8006	5.1691
H10	3.3827	3.3784	2.3048	2.2438	1.0932	3.0417	4.3110	4.4471	2.8006		2.8356
H11	3.4848	4.4795	4.2451	2.1954	2.8684	1.1161	2.0880	5.4786	5.1691	2.8356

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.140	O1	C2	H8	115.020
O1	C4	C5	109.704	O1	C4	C6	119.790
C2	O1	C4	106.657	C2	C3	C5	106.725
C2	C3	H9	125.831	C3	C2	H8	134.840
C3	C5	C4	106.773	C3	C5	H10	127.669
C4	C5	H10	125.558	C4	C6	O7	125.482
C4	C6	H11	113.605	C5	C3	H9	127.443
C5	C4	C6	130.506	O7	C6	H11	120.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-61.555714
Energy at 298.15K	-61.560266
HF Energy	-60.938445
Nuclear repulsion energy	133.540221

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-31G

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'	3299	3188	2.03	121.36	0.23	0.37
2	A'	3268	3157	0.34	42.15	0.27	0.43
3	A'	3245	3136	2.30	58.75	0.71	0.83
4	A'	3050	2947	87.31	116.95	0.25	0.40
5	A'	1581	1528	157.04	217.38	0.30	0.47
6	A'	1547	1495	4.24	8.85	0.33	0.50
7	A'	1463	1414	25.35	155.16	0.31	0.47
8	A'	1392	1345	3.97	13.44	0.14	0.24
9	A'	1360	1314	6.66	23.79	0.39	0.56
10	A'	1255	1213	23.74	1.87	0.72	0.84
11	A'	1199	1158	16.92	2.63	0.34	0.51
12	A'	1144	1106	11.64	20.22	0.09	0.16
13	A'	1052	1017	9.74	8.84	0.75	0.86
14	A'	1014	980	26.69	2.33	0.68	0.81
15	A'	905	875	10.94	8.83	0.28	0.44
16	A'	872	842	3.00	10.08	0.74	0.85
17	A'	730	705	65.15	2.62	0.73	0.84
18	A'	469	453	1.93	10.97	0.36	0.53
19	A'	192	186	8.75	0.65	0.49	0.66
20	A"	939	908	2.09	2.28	0.75	0.86
21	A"	826	798	2.34	2.36	0.75	0.86
22	A"	806	779	43.54	5.57	0.75	0.86
23	A"	713	689	77.52	4.37	0.75	0.86
24	A"	589	569	2.43	2.31	0.75	0.86
25	A"	582	562	4.34	0.42	0.75	0.86
26	A"	251	243	21.76	1.99	0.75	0.86
27	A"	140	136	6.28	0.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16940.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16369.3 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-31G

A	B	C
0.25441	0.06314	0.05059

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.286	-0.331
C2	1.050	-1.736
C3	-0.345	-1.990
C4	0.000	0.302
C5	-1.021	-0.687
C6	0.007	1.799
O7	-1.062	2.509
H8	1.945	-2.358
H9	-0.812	-2.978
H10	-2.093	-0.481
H11	1.017	2.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.4252	2.3269	1.4337	2.3347	2.4841	3.6858	2.1317	3.3783	3.3832	2.6145
C2	1.4252		1.4177	2.2928	2.3219	3.6856	4.7424	1.0900	2.2385	3.3849	4.0061
C3	2.3269	1.4177		2.3180	1.4687	3.8053	4.5567	2.3194	1.0929	2.3100	4.4722
C4	1.4337	2.2928	2.3180		1.4210	1.4968	2.4500	3.2955	3.3791	2.2349	2.2149
C5	2.3347	2.3219	1.4687	1.4210		2.6896	3.1964	3.4048	2.3009	1.0920	3.5905
C6	2.4841	3.6856	3.8053	1.4968	2.6896		1.2845	4.5864	4.8466	3.1000	1.1138
O7	3.6858	4.7424	4.5567	2.4500	3.1964	1.2845		5.7220	5.4932	3.1631	2.0930
H8	2.1317	1.0900	2.3194	3.2955	3.4048	4.5864	5.7220		2.8266	4.4536	4.7201
H9	3.3783	2.2385	1.0929	3.3791	2.3009	4.8466	5.4932	2.8266		2.8065	5.5574
H10	3.3832	3.3849	2.3100	2.2349	1.0920	3.1000	3.1631	4.4536	2.8065		4.1519
H11	2.6145	4.0061	4.4722	2.2149	3.5905	1.1138	2.0930	4.7201	5.5574	4.1519

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.868	O1	C2	H8	115.236
O1	C4	C5	109.734	O1	C4	C6	115.905
C2	O1	C4	106.643	C2	C3	C5	107.095
C2	C3	H9	125.661	C3	C2	H8	134.897
C3	C5	C4	106.660	C3	C5	H10	128.270
C4	C5	H10	125.069	C4	C6	O7	123.313
C4	C6	H11	115.299	C5	C3	H9	127.244
C5	C4	C6	134.361	O7	C6	H11	121.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/CEP-31G

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-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)