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 B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-343.110799
Energy at 298.15K
HF Energy	-342.705085
Nuclear repulsion energy	272.040334

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 B2PLYP=FULLultrafine/6-31G(2df,p)

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'	3314	3314	0.03	149.27	0.12	0.21
2	A'	3295	3295	0.08	41.48	0.53	0.69
3	A'	3284	3284	0.98	78.99	0.66	0.79
4	A'	2933	2933	102.28	115.70	0.32	0.48
5	A'	1776	1776	271.67	128.84	0.30	0.47
6	A'	1607	1607	7.46	5.45	0.46	0.63
7	A'	1516	1516	40.83	78.46	0.32	0.49
8	A'	1436	1436	39.97	51.39	0.35	0.52
9	A'	1411	1411	0.04	16.40	0.13	0.24
10	A'	1311	1311	41.28	5.18	0.37	0.54
11	A'	1252	1252	2.08	9.00	0.46	0.63
12	A'	1209	1209	8.12	4.41	0.13	0.23
13	A'	1115	1115	6.67	9.96	0.35	0.51
14	A'	1051	1051	39.23	3.85	0.36	0.53
15	A'	952	952	16.90	6.41	0.09	0.17
16	A'	901	901	10.11	6.42	0.72	0.84
17	A'	771	771	62.21	1.51	0.70	0.82
18	A'	502	502	0.85	7.56	0.29	0.45
19	A'	198	198	5.37	0.85	0.64	0.78
20	A"	1028	1028	0.07	4.28	0.75	0.86
21	A"	879	879	1.40	0.97	0.75	0.86
22	A"	836	836	6.17	0.23	0.75	0.86
23	A"	789	789	48.88	0.38	0.75	0.86
24	A"	665	665	0.93	2.40	0.75	0.86
25	A"	614	614	6.21	0.23	0.75	0.86
26	A"	298	298	10.25	0.43	0.75	0.86
27	A"	139	139	1.44	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17540.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17540.1 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.27334	0.07018	0.05584

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.896
C2	-0.543	-1.739
C3	-1.725	-1.055
C4	0.000	0.368
C5	-1.370	0.321
C6	0.911	1.499
O7	2.121	1.429
H8	-0.300	-2.787
H9	-2.712	-1.483
H10	-2.032	1.171
H11	0.377	2.471

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3477	2.2386	1.3621	2.2381	2.4280	2.8293	2.0566	3.2736	3.2747	3.3689
C2	1.3477		1.3650	2.1754	2.2191	3.5489	4.1390	1.0764	2.1840	3.2684	4.3087
C3	2.2386	1.3650		2.2357	1.4203	3.6696	4.5779	2.2430	1.0763	2.2472	4.1045
C4	1.3621	2.1754	2.2357		1.3712	1.4520	2.3714	3.1691	3.2834	2.1847	2.1363
C5	2.2381	2.2191	1.4203	1.3712		2.5675	3.6629	3.2869	2.2477	1.0775	2.7707
C6	2.4280	3.5489	3.6696	1.4520	2.5675		1.2118	4.4534	4.6920	2.9606	1.1088
O7	2.8293	4.1390	4.5779	2.3714	3.6629	1.2118		4.8615	5.6423	4.1603	2.0309
H8	2.0566	1.0764	2.2430	3.1691	3.2869	4.4534	4.8615		2.7426	4.3206	5.3010
H9	3.2736	2.1840	1.0763	3.2834	2.2477	4.6920	5.6423	2.7426		2.7398	5.0173
H10	3.2747	3.2684	2.2472	2.1847	1.0775	2.9606	4.1603	4.3206	2.7398		2.7369
H11	3.3689	4.3087	4.1045	2.1363	2.7707	1.1088	2.0309	5.3010	5.0173	2.7369

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.225	O1	C2	H8	115.630
O1	C4	C5	109.933	O1	C4	C6	119.235
C2	O1	C4	106.800	C2	C3	C5	105.619
C2	C3	H9	126.515	C3	C2	H8	133.144
C3	C5	C4	106.422	C3	C5	H10	127.701
C4	C5	H10	125.877	C4	C6	O7	125.564
C4	C6	H11	112.379	C5	C3	H9	127.866
C5	C4	C6	130.832	O7	C6	H11	122.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-343.112173
Energy at 298.15K
HF Energy	-342.706481
Nuclear repulsion energy	271.253399

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 B2PLYP=FULLultrafine/6-31G(2df,p)

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'	3314	3314	0.15	158.11	0.11	0.21
2	A'	3303	3303	0.65	20.99	0.52	0.69
3	A'	3289	3289	0.61	83.16	0.75	0.85
4	A'	2953	2953	94.99	124.17	0.32	0.48
5	A'	1768	1768	220.83	101.04	0.33	0.49
6	A'	1615	1615	53.82	23.53	0.33	0.50
7	A'	1505	1505	102.47	153.09	0.29	0.45
8	A'	1454	1454	2.73	5.46	0.75	0.86
9	A'	1406	1406	12.83	32.76	0.40	0.57
10	A'	1274	1274	25.94	4.48	0.34	0.51
11	A'	1249	1249	2.16	3.76	0.43	0.60
12	A'	1196	1196	9.54	6.11	0.12	0.21
13	A'	1119	1119	18.46	12.41	0.36	0.53
14	A'	1043	1043	36.65	2.15	0.24	0.39
15	A'	967	967	7.52	6.64	0.12	0.22
16	A'	901	901	6.55	5.43	0.75	0.86
17	A'	761	761	70.30	2.60	0.66	0.79
18	A'	498	498	0.69	6.11	0.32	0.48
19	A'	201	201	6.55	0.23	0.35	0.52
20	A"	1039	1039	0.16	5.15	0.75	0.86
21	A"	893	893	2.36	1.23	0.75	0.86
22	A"	843	843	9.59	0.40	0.75	0.86
23	A"	785	785	43.02	0.34	0.75	0.86
24	A"	655	655	0.72	0.85	0.75	0.86
25	A"	616	616	8.55	0.54	0.75	0.86
26	A"	260	260	10.59	1.42	0.75	0.86
27	A"	162	162	2.65	1.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17533.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17533.3 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.27469	0.06852	0.05484

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.268
C2	1.080	-1.606
C3	-0.246	-1.931
C4	0.000	0.287
C5	-0.950	-0.699
C6	-0.082	1.737
O7	-1.127	2.353
H8	1.984	-2.191
H9	-0.658	-2.926
H10	-2.014	-0.537
H11	0.903	2.243

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3484	2.2364	1.3666	2.2409	2.4061	3.5377	2.0585	3.2713	3.2743	2.5348
C2	1.3484		1.3658	2.1795	2.2238	3.5389	4.5327	1.0762	2.1830	3.2742	3.8530
C3	2.2364	1.3658		2.2321	1.4192	3.6719	4.3740	2.2448	1.0765	2.2521	4.3298
C4	1.3666	2.1795	2.2321		1.3695	1.4520	2.3534	3.1741	3.2797	2.1764	2.1545
C5	2.2409	2.2238	1.4192	1.3695		2.5862	3.0572	3.2913	2.2458	1.0765	3.4774
C6	2.4061	3.5389	3.6719	1.4520	2.5862		1.2138	4.4376	4.6983	2.9841	1.1074
O7	3.5377	4.5327	4.3740	2.3534	3.0572	1.2138		5.5068	5.2996	3.0227	2.0337
H8	2.0585	1.0762	2.2448	3.1741	3.2913	4.4376	5.5068		2.7422	4.3267	4.5637
H9	3.2713	2.1830	1.0765	3.2797	2.2458	4.6983	5.2996	2.7422		2.7472	5.3997
H10	3.2743	3.2742	2.2521	2.1764	1.0765	2.9841	3.0227	4.3267	2.7472		4.0300
H11	2.5348	3.8530	4.3298	2.1545	3.4774	1.1074	2.0337	4.5637	5.3997	4.0300

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.967	O1	C2	H8	115.757
O1	C4	C5	109.969	O1	C4	C6	117.188
C2	O1	C4	106.789	C2	C3	C5	105.951
C2	C3	H9	126.301	C3	C2	H8	133.275
C3	C5	C4	106.324	C3	C5	H10	128.417
C4	C5	H10	125.259	C4	C6	O7	123.724
C4	C6	H11	113.981	C5	C3	H9	127.748
C5	C4	C6	132.844	O7	C6	H11	122.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

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All results from a given calculation for C5H4O2 (furfural)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)