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/6-311G*

	hartrees
Energy at 0K	-343.143514
Energy at 298.15K
HF Energy	-342.755133
Nuclear repulsion energy	271.521870

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/6-311G*

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'	3304	3304	0.57	139.77	0.16	0.28
2	A'	3281	3281	0.54	67.99	0.33	0.50
3	A'	3268	3268	1.97	77.40	0.69	0.82
4	A'	2936	2936	125.44	150.00	0.31	0.48
5	A'	1763	1763	288.49	132.15	0.33	0.50
6	A'	1606	1606	6.69	5.87	0.46	0.63
7	A'	1516	1516	45.02	91.22	0.32	0.48
8	A'	1440	1440	37.22	49.20	0.38	0.55
9	A'	1409	1409	0.06	18.07	0.13	0.22
10	A'	1305	1305	48.63	6.07	0.42	0.59
11	A'	1257	1257	2.84	9.22	0.37	0.54
12	A'	1199	1199	10.87	5.27	0.14	0.24
13	A'	1114	1114	7.99	10.41	0.37	0.54
14	A'	1052	1052	41.52	5.01	0.33	0.50
15	A'	951	951	18.13	6.06	0.11	0.20
16	A'	904	904	9.28	7.17	0.73	0.84
17	A'	769	769	68.42	1.77	0.75	0.85
18	A'	501	501	0.99	7.69	0.31	0.47
19	A'	201	201	5.27	1.00	0.67	0.81
20	A"	1012	1012	0.00	4.26	0.75	0.86
21	A"	859	859	1.18	1.13	0.75	0.86
22	A"	825	825	9.11	0.03	0.75	0.86
23	A"	768	768	68.12	0.13	0.75	0.86
24	A"	653	653	2.00	2.22	0.75	0.86
25	A"	602	602	7.43	0.13	0.75	0.86
26	A"	291	291	13.15	0.62	0.75	0.86
27	A"	134	134	1.15	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17460.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17460.3 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/6-311G*

A	B	C
0.27235	0.06989	0.05562

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.508	-0.898
C2	-0.547	-1.742
C3	-1.728	-1.056
C4	0.000	0.369
C5	-1.372	0.322
C6	0.914	1.503
O7	2.125	1.429
H8	-0.302	-2.792
H9	-2.719	-1.482
H10	-2.036	1.173
H11	0.392	2.481

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3513	2.2424	1.3653	2.2421	2.4355	2.8337	2.0596	3.2795	3.2812	3.3814
C2	1.3513		1.3666	2.1806	2.2231	3.5591	4.1468	1.0775	2.1874	3.2736	4.3263
C3	2.2424	1.3666		2.2396	1.4227	3.6784	4.5848	2.2466	1.0783	2.2496	4.1235
C4	1.3653	2.1806	2.2396		1.3732	1.4570	2.3747	3.1748	3.2888	2.1894	2.1484
C5	2.2421	2.2231	1.4227	1.3732		2.5738	3.6683	3.2922	2.2508	1.0793	2.7883
C6	2.4355	3.5591	3.6784	1.4570	2.5738		1.2126	4.4638	4.7021	2.9692	1.1087
O7	2.8337	4.1468	4.5848	2.3747	3.6683	1.2126		4.8690	5.6510	4.1690	2.0270
H8	2.0596	1.0775	2.2466	3.1748	3.2922	4.4638	4.8690		2.7484	4.3271	5.3182
H9	3.2795	2.1874	1.0783	3.2888	2.2508	4.7021	5.6510	2.7484		2.7411	5.0380
H10	3.2812	3.2736	2.2496	2.1894	1.0793	2.9692	4.1690	4.3271	2.7411		2.7583
H11	3.3814	4.3263	4.1235	2.1484	2.7883	1.1087	2.0270	5.3182	5.0380	2.7583

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.187	O1	C2	H8	115.537
O1	C4	C5	109.914	O1	C4	C6	119.264
C2	O1	C4	106.781	C2	C3	C5	105.678
C2	C3	H9	126.540	C3	C2	H8	133.276
C3	C5	C4	106.440	C3	C5	H10	127.547
C4	C5	H10	126.012	C4	C6	O7	125.380
C4	C6	H11	113.019	C5	C3	H9	127.782
C5	C4	C6	130.822	O7	C6	H11	121.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-343.145346
Energy at 298.15K
HF Energy	-342.757034
Nuclear repulsion energy	270.704772

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/6-311G*

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'	3304	3304	0.66	146.71	0.16	0.28
2	A'	3289	3289	0.07	41.52	0.26	0.41
3	A'	3274	3274	1.46	88.38	0.70	0.83
4	A'	2961	2961	114.00	158.83	0.32	0.48
5	A'	1756	1756	233.04	98.09	0.36	0.53
6	A'	1615	1615	57.63	28.14	0.35	0.52
7	A'	1507	1507	106.67	174.96	0.30	0.46
8	A'	1454	1454	2.37	6.34	0.75	0.86
9	A'	1408	1408	14.14	32.22	0.38	0.55
10	A'	1278	1278	30.09	4.20	0.36	0.53
11	A'	1240	1240	3.90	2.85	0.34	0.51
12	A'	1188	1188	13.52	8.72	0.13	0.23
13	A'	1117	1117	20.69	12.78	0.40	0.57
14	A'	1045	1045	38.69	3.38	0.29	0.46
15	A'	966	966	7.54	5.76	0.13	0.23
16	A'	904	904	6.60	6.28	0.75	0.86
17	A'	761	761	74.84	2.63	0.70	0.83
18	A'	497	497	0.87	6.28	0.37	0.54
19	A'	205	205	6.90	0.34	0.42	0.59
20	A"	1019	1019	0.05	5.55	0.75	0.86
21	A"	869	869	2.28	1.24	0.75	0.86
22	A"	831	831	11.63	0.01	0.75	0.86
23	A"	764	764	62.32	0.21	0.75	0.86
24	A"	642	642	2.05	1.07	0.75	0.86
25	A"	604	604	9.81	0.28	0.75	0.86
26	A"	253	253	14.22	1.80	0.75	0.86
27	A"	158	158	2.17	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17453.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17453.5 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=FULLultrafine/6-311G*

A	B	C
0.27368	0.06822	0.05461

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.254	-0.265
C2	1.088	-1.607
C3	-0.239	-1.935
C4	0.000	0.288
C5	-0.948	-0.703
C6	-0.089	1.742
O7	-1.140	2.351
H8	1.994	-2.189
H9	-0.651	-2.932
H10	-2.014	-0.543
H11	0.888	2.262

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3521	2.2405	1.3708	2.2453	2.4155	3.5467	2.0618	3.2775	3.2806	2.5535
C2	1.3521		1.3674	2.1851	2.2279	3.5502	4.5424	1.0774	2.1864	3.2800	3.8741
C3	2.2405	1.3674		2.2359	1.4217	3.6805	4.3801	2.2481	1.0784	2.2559	4.3459
C4	1.3708	2.1851	2.2359		1.3711	1.4571	2.3574	3.1805	3.2849	2.1792	2.1646
C5	2.2453	2.2279	1.4217	1.3711		2.5914	3.0600	3.2967	2.2489	1.0784	3.4872
C6	2.4155	3.5502	3.6805	1.4571	2.5914		1.2147	4.4498	4.7078	2.9883	1.1069
O7	3.5467	4.5424	4.3801	2.3574	3.0600	1.2147		5.5177	5.3057	3.0235	2.0303
H8	2.0618	1.0774	2.2481	3.1805	3.2967	4.4498	5.5177		2.7477	4.3339	4.5869
H9	3.2775	2.1864	1.0784	3.2849	2.2489	4.7078	5.3057	2.7477		2.7504	5.4171
H10	3.2806	3.2800	2.2559	2.1792	1.0784	2.9883	3.0235	4.3339	2.7504		4.0365
H11	2.5535	3.8741	4.3459	2.1646	3.4872	1.1069	2.0303	4.5869	5.4171	4.0365

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.943	O1	C2	H8	115.676
O1	C4	C5	109.948	O1	C4	C6	117.303
C2	O1	C4	106.737	C2	C3	C5	106.013
C2	C3	H9	126.339	C3	C2	H8	133.380
C3	C5	C4	106.359	C3	C5	H10	128.408
C4	C5	H10	125.233	C4	C6	O7	123.599
C4	C6	H11	114.492	C5	C3	H9	127.648
C5	C4	C6	132.749	O7	C6	H11	121.909

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)