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=FULL/cc-pVDZ

	hartrees
Energy at 0K	-343.045758
Energy at 298.15K	-343.050611
HF Energy	-342.702323
Nuclear repulsion energy	270.646900

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=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'	3311	3173	0.00	158.28	0.13	0.24
2	A'	3289	3153	0.13	58.15	0.37	0.54
3	A'	3277	3141	1.20	83.92	0.69	0.82
4	A'	2928	2806	121.46	150.59	0.30	0.47
5	A'	1772	1699	279.44	125.82	0.33	0.50
6	A'	1610	1544	7.53	5.82	0.45	0.62
7	A'	1520	1457	43.92	98.23	0.32	0.48
8	A'	1435	1376	33.33	38.63	0.41	0.58
9	A'	1395	1337	0.47	17.11	0.12	0.22
10	A'	1313	1259	42.96	7.64	0.36	0.52
11	A'	1242	1190	1.48	8.34	0.47	0.64
12	A'	1194	1145	8.75	3.72	0.13	0.22
13	A'	1107	1061	9.08	10.66	0.37	0.54
14	A'	1034	991	40.56	4.42	0.32	0.48
15	A'	947	907	17.37	5.86	0.11	0.20
16	A'	896	859	8.25	6.77	0.74	0.85
17	A'	766	735	62.65	1.54	0.73	0.84
18	A'	499	478	0.96	7.80	0.32	0.48
19	A'	197	189	4.87	0.97	0.67	0.80
20	A"	1014	972	0.13	5.01	0.75	0.86
21	A"	890	853	0.80	1.17	0.75	0.86
22	A"	839	804	4.65	0.20	0.75	0.86
23	A"	777	745	53.32	0.54	0.75	0.86
24	A"	656	629	0.84	2.87	0.75	0.86
25	A"	608	583	6.61	0.19	0.75	0.86
26	A"	294	282	10.80	0.65	0.75	0.86
27	A"	137	131	1.07	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17473.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16748.3 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=FULL/cc-pVDZ

A	B	C
0.27008	0.06957	0.05532

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.899
C2	-0.543	-1.747
C3	-1.733	-1.060
C4	0.000	0.370
C5	-1.378	0.322
C6	0.914	1.508
O7	2.130	1.434
H8	-0.299	-2.804
H9	-2.728	-1.494
H10	-2.046	1.180
H11	0.377	2.488

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3540	2.2506	1.3679	2.2506	2.4398	2.8382	2.0709	3.2947	3.2964	3.3893
C2	1.3540		1.3732	2.1849	2.2311	3.5659	4.1543	1.0854	2.1996	3.2898	4.3334
C3	2.2506	1.3732		2.2463	1.4270	3.6878	4.5972	2.2578	1.0860	2.2617	4.1277
C4	1.3679	2.1849	2.2463		1.3792	1.4599	2.3806	3.1879	3.3038	2.2009	2.1515
C5	2.2506	2.2311	1.4270	1.3792		2.5812	3.6798	3.3076	2.2626	1.0870	2.7876
C6	2.4398	3.5659	3.6878	1.4599	2.5812		1.2174	4.4793	4.7199	2.9789	1.1180
O7	2.8382	4.1543	4.5972	2.3806	3.6798	1.2174		4.8842	5.6716	4.1837	2.0454
H8	2.0709	1.0854	2.2578	3.1879	3.3076	4.4793	4.8842		2.7604	4.3503	5.3350
H9	3.2947	2.1996	1.0860	3.3038	2.2626	4.7199	5.6716	2.7604		2.7589	5.0492
H10	3.2964	3.2898	2.2617	2.2009	1.0870	2.9789	4.1837	4.3503	2.7589		2.7538
H11	3.3893	4.3334	4.1277	2.1515	2.7876	1.1180	2.0454	5.3350	5.0492	2.7538

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.228	O1	C2	H8	115.755
O1	C4	C5	110.024	O1	C4	C6	119.225
C2	O1	C4	106.781	C2	C3	C5	105.627
C2	C3	H9	126.475	C3	C2	H8	133.017
C3	C5	C4	106.341	C3	C5	H10	127.711
C4	C5	H10	125.948	C4	C6	O7	125.292
C4	C6	H11	112.475	C5	C3	H9	127.898
C5	C4	C6	130.752	O7	C6	H11	122.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-343.047595
Energy at 298.15K	-343.052444
HF Energy	-342.704262
Nuclear repulsion energy	269.881477

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=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'	3311	3173	0.04	168.34	0.13	0.24
2	A'	3298	3161	0.85	31.35	0.33	0.49
3	A'	3282	3146	0.75	92.42	0.71	0.83
4	A'	2952	2829	114.18	164.76	0.31	0.47
5	A'	1765	1691	225.64	93.89	0.36	0.52
6	A'	1620	1553	60.03	29.67	0.34	0.51
7	A'	1512	1450	93.89	168.98	0.30	0.46
8	A'	1447	1387	1.98	6.56	0.73	0.85
9	A'	1400	1342	11.83	26.68	0.38	0.55
10	A'	1270	1217	27.05	4.22	0.27	0.43
11	A'	1240	1189	2.97	3.17	0.59	0.74
12	A'	1182	1133	9.84	5.47	0.12	0.22
13	A'	1111	1065	21.53	13.53	0.37	0.54
14	A'	1025	983	40.72	2.42	0.23	0.37
15	A'	961	922	6.76	5.58	0.15	0.26
16	A'	896	858	5.27	6.05	0.75	0.86
17	A'	759	727	68.47	2.66	0.68	0.81
18	A'	497	476	0.82	6.49	0.37	0.54
19	A'	202	194	6.50	0.26	0.38	0.55
20	A"	1024	982	0.24	6.35	0.75	0.86
21	A"	900	863	1.26	1.44	0.75	0.86
22	A"	846	811	6.92	0.37	0.75	0.86
23	A"	774	742	48.80	0.53	0.75	0.86
24	A"	647	621	0.50	1.14	0.75	0.86
25	A"	610	585	9.22	0.48	0.75	0.86
26	A"	259	248	11.52	1.90	0.75	0.86
27	A"	161	154	1.95	1.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17475.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16750.3 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=FULL/cc-pVDZ

A	B	C
0.27112	0.06800	0.05436

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.264	-0.243
C2	1.120	-1.590
C3	-0.208	-1.943
C4	0.000	0.290
C5	-0.938	-0.718
C6	-0.120	1.745
O7	-1.190	2.330
H8	2.040	-2.165
H9	-0.605	-2.954
H10	-2.014	-0.572
H11	0.858	2.284

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3552	2.2491	1.3723	2.2534	2.4225	3.5558	2.0729	3.2930	3.2953	2.5593
C2	1.3552		1.3740	2.1888	2.2354	3.5584	4.5503	1.0853	2.1985	3.2955	3.8830
C3	2.2491	1.3740		2.2428	1.4259	3.6890	4.3843	2.2597	1.0862	2.2674	4.3590
C4	1.3723	2.1888	2.2428		1.3773	1.4598	2.3615	3.1926	3.3003	2.1912	2.1703
C5	2.2534	2.2354	1.4259	1.3773		2.5956	3.0586	3.3117	2.2609	1.0859	3.4982
C6	2.4225	3.5584	3.6890	1.4598	2.5956		1.2194	4.4674	4.7242	2.9932	1.1163
O7	3.5558	4.5503	4.3843	2.3615	3.0586	1.2194		5.5355	5.3167	3.0172	2.0481
H8	2.0729	1.0853	2.2597	3.1926	3.3117	4.4674	5.5355		2.7601	4.3566	4.6035
H9	3.2930	2.1985	1.0862	3.3003	2.2609	4.7242	5.3167	2.7601		2.7680	5.4383
H10	3.2953	3.2955	2.2674	2.1912	1.0859	2.9932	3.0172	4.3566	2.7680		4.0505
H11	2.5593	3.8830	4.3590	2.1703	3.4982	1.1163	2.0481	4.6035	5.4383	4.0505

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.987	O1	C2	H8	115.853
O1	C4	C5	110.075	O1	C4	C6	117.570
C2	O1	C4	106.739	C2	C3	C5	105.938
C2	C3	H9	126.256	C3	C2	H8	133.160
C3	C5	C4	106.261	C3	C5	H10	128.522
C4	C5	H10	125.217	C4	C6	O7	123.377
C4	C6	H11	114.147	C5	C3	H9	127.806
C5	C4	C6	132.355	O7	C6	H11	122.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)