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/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.254272
Energy at 298.15K	-343.259152
HF Energy	-342.798461
Nuclear repulsion energy	272.200677

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/6-311+G(3df,2p)

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'	3298	3298	0.07	150.84	0.12	0.21
2	A'	3278	3278	0.39	61.36	0.36	0.52
3	A'	3266	3266	0.84	73.35	0.65	0.79
4	A'	2937	2937	89.61	137.83	0.31	0.47
5	A'	1747	1747	347.88	188.51	0.31	0.48
6	A'	1599	1599	10.81	5.08	0.53	0.69
7	A'	1509	1509	40.34	108.46	0.24	0.38
8	A'	1435	1435	40.62	54.90	0.39	0.56
9	A'	1403	1403	0.45	32.41	0.12	0.21
10	A'	1305	1305	44.36	6.30	0.58	0.73
11	A'	1255	1255	2.67	12.26	0.26	0.42
12	A'	1197	1197	9.64	6.59	0.11	0.20
13	A'	1113	1113	6.91	14.13	0.23	0.37
14	A'	1047	1047	42.27	5.80	0.42	0.60
15	A'	950	950	17.44	7.87	0.07	0.12
16	A'	901	901	11.24	6.33	0.73	0.84
17	A'	769	769	65.89	1.59	0.73	0.84
18	A'	501	501	1.00	8.24	0.20	0.34
19	A'	205	205	5.91	0.97	0.65	0.79
20	A"	1013	1013	0.08	1.02	0.75	0.86
21	A"	909	909	0.95	0.51	0.75	0.86
22	A"	853	853	4.82	1.29	0.75	0.86
23	A"	783	783	67.24	1.71	0.75	0.86
24	A"	656	656	0.37	0.88	0.75	0.86
25	A"	611	611	7.56	0.13	0.75	0.86
26	A"	294	294	13.79	0.39	0.75	0.86
27	A"	134	134	1.47	1.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17482.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17482.9 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 B2PLYP=FULL/6-311+G(3df,2p)

A	B	C
0.27409	0.07017	0.05587

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

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.513	-0.894
C2	-0.533	-1.744
C3	-1.715	-1.066
C4	0.000	0.366
C5	-1.369	0.309
C6	0.898	1.506
O7	2.108	1.449
H8	-0.287	-2.791
H9	-2.699	-1.499
H10	-2.034	1.155
H11	0.364	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3479	2.2348	1.3611	2.2343	2.4312	2.8341	2.0582	3.2683	3.2694	3.3717
C2	1.3479		1.3629	2.1768	2.2176	3.5515	4.1434	1.0744	2.1797	3.2652	4.3127
C3	2.2348	1.3629		2.2343	1.4184	3.6662	4.5756	2.2385	1.0747	2.2441	4.1054
C4	1.3611	2.1768	2.2343		1.3701	1.4510	2.3695	3.1697	3.2803	2.1815	2.1390
C5	2.2343	2.2176	1.4184	1.3701		2.5630	3.6586	3.2832	2.2445	1.0758	2.7728
C6	2.4312	3.5515	3.6662	1.4510	2.5630		1.2117	4.4571	4.6863	2.9523	1.1050
O7	2.8341	4.1434	4.5756	2.3695	3.6586	1.2117		4.8690	5.6381	4.1520	2.0228
H8	2.0582	1.0744	2.2385	3.1697	3.2832	4.4571	4.8690		2.7353	4.3149	5.3046
H9	3.2683	2.1797	1.0747	3.2803	2.2445	4.6863	5.6381	2.7353		2.7360	5.0162
H10	3.2694	3.2652	2.2441	2.1815	1.0758	2.9523	4.1520	4.3149	2.7360		2.7366
H11	3.3717	4.3127	4.1054	2.1390	2.7728	1.1050	2.0228	5.3046	5.0162	2.7366

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.053	O1	C2	H8	115.896
O1	C4	C5	109.788	O1	C4	C6	119.632
C2	O1	C4	106.938	C2	C3	C5	105.735
C2	C3	H9	126.406	C3	C2	H8	133.051
C3	C5	C4	106.486	C3	C5	H10	127.710
C4	C5	H10	125.804	C4	C6	O7	125.483
C4	C6	H11	112.927	C5	C3	H9	127.858
C5	C4	C6	130.581	O7	C6	H11	121.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.255135
Energy at 298.15K	-343.259983
HF Energy	-342.799208
Nuclear repulsion energy	271.348425

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/6-311+G(3df,2p)

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'	3298	3298	0.03	157.69	0.12	0.22
2	A'	3285	3285	1.45	38.81	0.25	0.40
3	A'	3271	3271	0.51	80.26	0.72	0.84
4	A'	2956	2956	79.87	143.20	0.30	0.47
5	A'	1741	1741	277.80	145.46	0.34	0.50
6	A'	1608	1608	70.32	27.32	0.36	0.53
7	A'	1499	1499	109.79	219.92	0.24	0.39
8	A'	1448	1448	2.03	4.95	0.68	0.81
9	A'	1404	1404	13.02	42.92	0.36	0.53
10	A'	1277	1277	26.90	5.36	0.36	0.53
11	A'	1233	1233	3.71	4.04	0.33	0.49
12	A'	1186	1186	13.22	12.99	0.12	0.21
13	A'	1117	1117	21.39	16.48	0.27	0.42
14	A'	1041	1041	38.03	4.43	0.39	0.56
15	A'	964	964	8.26	8.91	0.10	0.18
16	A'	901	901	7.23	4.95	0.74	0.85
17	A'	759	759	75.49	3.04	0.62	0.77
18	A'	498	498	0.73	6.00	0.23	0.38
19	A'	207	207	6.92	0.37	0.28	0.43
20	A"	1019	1019	0.07	1.97	0.75	0.86
21	A"	918	918	1.13	0.64	0.75	0.86
22	A"	859	859	7.10	0.68	0.75	0.86
23	A"	780	780	62.15	2.15	0.75	0.86
24	A"	644	644	0.76	0.39	0.75	0.86
25	A"	612	612	9.61	0.16	0.75	0.86
26	A"	247	247	14.26	1.57	0.75	0.86
27	A"	154	154	3.11	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17463.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17463.5 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/6-311+G(3df,2p)

A	B	C
0.27574	0.06842	0.05482

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

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.299
C2	1.041	-1.632
C3	-0.291	-1.925
C4	0.000	0.287
C5	-0.968	-0.680
C6	-0.036	1.738
O7	-1.062	2.386
H8	1.927	-2.240
H9	-0.725	-2.908
H10	-2.027	-0.497
H11	0.956	2.220

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3477	2.2317	1.3686	2.2378	2.4021	3.5350	2.0598	3.2650	3.2705	2.5349
C2	1.3477		1.3638	2.1828	2.2232	3.5380	4.5355	1.0743	2.1787	3.2714	3.8536
C3	2.2317	1.3638		2.2306	1.4173	3.6716	4.3796	2.2402	1.0749	2.2479	4.3290
C4	1.3686	2.1828	2.2306		1.3677	1.4517	2.3531	3.1772	3.2762	2.1735	2.1573
C5	2.2378	2.2232	1.4173	1.3677		2.5907	3.0674	3.2884	2.2420	1.0750	3.4803
C6	2.4021	3.5380	3.6716	1.4517	2.5907		1.2134	4.4357	4.6970	2.9930	1.1036
O7	3.5350	4.5355	4.3796	2.3531	3.0674	1.2134		5.5076	5.3055	3.0406	2.0249
H8	2.0598	1.0743	2.2402	3.1772	3.2884	4.4357	5.5076		2.7347	4.3211	4.5646
H9	3.2650	2.1787	1.0749	3.2762	2.2420	4.6970	5.3055	2.7347		2.7406	5.3973
H10	3.2705	3.2714	2.2479	2.1735	1.0750	2.9930	3.0406	4.3211	2.7406		4.0355
H11	2.5349	3.8536	4.3290	2.1573	3.4803	1.1036	2.0249	4.5646	5.3973	4.0355

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.773	O1	C2	H8	116.063
O1	C4	C5	109.732	O1	C4	C6	116.762
C2	O1	C4	106.944	C2	C3	C5	106.127
C2	C3	H9	126.194	C3	C2	H8	133.163
C3	C5	C4	106.425	C3	C5	H10	128.306
C4	C5	H10	125.269	C4	C6	O7	123.747
C4	C6	H11	114.493	C5	C3	H9	127.680
C5	C4	C6	133.506	O7	C6	H11	121.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)