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 MP2/6-31G*

	hartrees
Energy at 0K	-342.337810
Energy at 298.15K	-342.342514
HF Energy	-341.348381
Nuclear repulsion energy	270.889674

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 MP2/6-31G*

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'	3337	3147	0.01	130.48	0.14	0.25
2	A'	3315	3126	0.15	65.19	0.38	0.55
3	A'	3300	3112	0.94	67.25	0.58	0.73
4	A'	2999	2829	101.19	121.89	0.29	0.45
5	A'	1759	1659	175.94	121.19	0.30	0.47
6	A'	1615	1523	4.53	0.24	0.32	0.48
7	A'	1536	1448	37.14	88.00	0.34	0.51
8	A'	1466	1383	20.62	34.54	0.35	0.52
9	A'	1422	1340	1.01	14.26	0.12	0.22
10	A'	1355	1278	24.04	7.53	0.29	0.45
11	A'	1275	1203	12.77	5.92	0.48	0.65
12	A'	1228	1158	18.37	5.09	0.13	0.24
13	A'	1128	1064	4.89	7.22	0.48	0.65
14	A'	1074	1013	33.65	4.00	0.34	0.50
15	A'	958	904	17.78	4.44	0.14	0.25
16	A'	898	847	8.22	6.32	0.72	0.84
17	A'	771	727	62.72	1.95	0.75	0.86
18	A'	502	474	1.33	6.16	0.31	0.47
19	A'	202	190	5.07	0.94	0.65	0.79
20	A"	995	938	0.01	5.77	0.75	0.86
21	A"	803	757	2.07	1.11	0.75	0.86
22	A"	785	740	18.87	1.04	0.75	0.86
23	A"	746	704	53.20	0.59	0.75	0.86
24	A"	634	598	7.42	2.24	0.75	0.86
25	A"	569	537	0.92	0.04	0.75	0.86
26	A"	275	259	11.01	0.71	0.75	0.86
27	A"	126	119	1.53	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17536.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 16537.1 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 MP2/6-31G*

A	B	C
0.26978	0.06997	0.05556

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.494	-0.896
C2	-0.581	-1.730
C3	-1.753	-1.017
C4	0.000	0.378
C5	-1.379	0.351
C6	0.945	1.487
O7	2.166	1.360
H8	-0.351	-2.786
H9	-2.752	-1.430
H10	-2.033	1.214
H11	0.463	2.485

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3600	2.2494	1.3664	2.2499	2.4258	2.8089	2.0693	3.2890	3.2914	3.3817
C2	1.3600		1.3712	2.1863	2.2284	3.5606	4.1348	1.0803	2.1915	3.2821	4.3425
C3	2.2494	1.3712		2.2400	1.4180	3.6808	4.5836	2.2564	1.0812	2.2485	4.1443
C4	1.3664	2.1863	2.2400		1.3793	1.4572	2.3787	3.1827	3.2926	2.1977	2.1577
C5	2.2499	2.2284	1.4180	1.3793		2.5870	3.6863	3.3004	2.2484	1.0825	2.8194
C6	2.4258	3.5606	3.6808	1.4572	2.5870		1.2279	4.4648	4.7092	2.9900	1.1084
O7	2.8089	4.1348	4.5836	2.3787	3.6863	1.2279		4.8501	5.6545	4.2014	2.0414
H8	2.0693	1.0803	2.2564	3.1827	3.3004	4.4648	4.8501		2.7571	4.3384	5.3332
H9	3.2890	2.1915	1.0812	3.2926	2.2484	4.7092	5.6545	2.7571		2.7399	5.0659
H10	3.2914	3.2821	2.2485	2.1977	1.0825	2.9900	4.2014	4.3384	2.7399		2.8007
H11	3.3817	4.3425	4.1443	2.1577	2.8194	1.1084	2.0414	5.3332	5.0659	2.8007

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.884	O1	C2	H8	115.505
O1	C4	C5	110.049	O1	C4	C6	118.399
C2	O1	C4	106.626	C2	C3	C5	106.044
C2	C3	H9	126.243	C3	C2	H8	133.611
C3	C5	C4	106.397	C3	C5	H10	127.599
C4	C5	H10	126.004	C4	C6	O7	124.495
C4	C6	H11	113.793	C5	C3	H9	127.713
C5	C4	C6	131.553	O7	C6	H11	121.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-342.339490
Energy at 298.15K	-342.344174
HF Energy	-341.350719
Nuclear repulsion energy	269.990174

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 MP2/6-31G*

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'	3338	3147	0.03	136.26	0.15	0.26
2	A'	3319	3130	0.93	43.96	0.20	0.33
3	A'	3308	3119	0.50	76.65	0.74	0.85
4	A'	3024	2852	89.94	127.49	0.28	0.44
5	A'	1753	1653	148.05	108.08	0.33	0.50
6	A'	1627	1534	40.12	15.36	0.31	0.47
7	A'	1533	1446	64.74	158.05	0.31	0.48
8	A'	1472	1388	0.94	5.34	0.73	0.84
9	A'	1427	1346	12.59	20.58	0.39	0.56
10	A'	1301	1227	13.54	7.13	0.16	0.27
11	A'	1288	1214	25.07	3.54	0.59	0.74
12	A'	1211	1142	10.33	5.11	0.12	0.21
13	A'	1131	1066	11.88	9.47	0.50	0.67
14	A'	1066	1005	33.39	1.87	0.21	0.35
15	A'	974	919	9.45	4.35	0.17	0.29
16	A'	898	847	5.34	5.41	0.75	0.86
17	A'	761	717	67.13	2.38	0.75	0.85
18	A'	499	471	0.77	5.48	0.36	0.53
19	A'	201	190	7.16	0.33	0.43	0.60
20	A"	1002	945	0.05	6.69	0.75	0.86
21	A"	812	766	0.04	1.14	0.75	0.86
22	A"	795	750	27.91	1.05	0.75	0.86
23	A"	734	692	46.40	0.60	0.75	0.86
24	A"	629	593	7.72	1.50	0.75	0.86
25	A"	566	534	1.11	0.05	0.75	0.86
26	A"	237	223	12.54	1.66	0.75	0.86
27	A"	151	142	3.02	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17527.9 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 16528.8 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 MP2/6-31G*

A	B	C
0.27105	0.06813	0.05445

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.258	-0.254
C2	1.099	-1.606
C3	-0.233	-1.935
C4	0.000	0.289
C5	-0.947	-0.711
C6	-0.089	1.743
O7	-1.161	2.345
H8	2.012	-2.184
H9	-0.640	-2.937
H10	-2.018	-0.557
H11	0.882	2.274

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3611	2.2469	1.3705	2.2525	2.4095	3.5509	2.0720	3.2865	3.2902	2.5562
C2	1.3611		1.3720	2.1906	2.2337	3.5540	4.5519	1.0802	2.1902	3.2889	3.8863
C3	2.2469	1.3720		2.2359	1.4173	3.6814	4.3797	2.2581	1.0814	2.2551	4.3545
C4	1.3705	2.1906	2.2359		1.3773	1.4575	2.3614	3.1879	3.2884	2.1880	2.1727
C5	2.2525	2.2337	1.4173	1.3773		2.6004	3.0637	3.3054	2.2467	1.0816	3.5014
C6	2.4095	3.5540	3.6814	1.4575	2.6004		1.2293	4.4543	4.7126	3.0024	1.1067
O7	3.5509	4.5519	4.3797	2.3614	3.0637	1.2293		5.5300	5.3074	3.0262	2.0444
H8	2.0720	1.0802	2.2581	3.1879	3.3054	4.4543	5.5300		2.7565	4.3456	4.5994
H9	3.2865	2.1902	1.0814	3.2884	2.2467	4.7126	5.3074	2.7565		2.7495	5.4288
H10	3.2902	3.2889	2.2551	2.1880	1.0816	3.0024	3.0262	4.3456	2.7495		4.0531
H11	2.5562	3.8863	4.3545	2.1727	3.5014	1.1067	2.0444	4.5994	5.4288	4.0531

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.588	O1	C2	H8	115.663
O1	C4	C5	110.116	O1	C4	C6	116.831
C2	O1	C4	106.626	C2	C3	C5	106.401
C2	C3	H9	126.018	C3	C2	H8	133.750
C3	C5	C4	106.269	C3	C5	H10	128.458
C4	C5	H10	125.273	C4	C6	O7	122.793
C4	C6	H11	115.162	C5	C3	H9	127.581
C5	C4	C6	133.053	O7	C6	H11	122.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)