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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-343.291296
Energy at 298.15K	-343.296105
HF Energy	-343.291296
Nuclear repulsion energy	267.156248

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 B3LYP/LANL2DZ

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'	3334	3204	0.12	127.49	0.14	0.25
2	A'	3301	3173	0.54	58.67	0.31	0.48
3	A'	3285	3157	1.68	63.37	0.70	0.82
4	A'	2984	2868	94.98	106.89	0.32	0.48
5	A'	1675	1610	302.21	186.07	0.31	0.47
6	A'	1584	1522	5.34	0.42	0.60	0.75
7	A'	1491	1434	44.53	115.70	0.37	0.54
8	A'	1424	1369	42.24	59.65	0.24	0.39
9	A'	1393	1339	0.39	12.76	0.33	0.50
10	A'	1286	1236	34.82	4.88	0.72	0.84
11	A'	1249	1200	3.83	8.05	0.48	0.65
12	A'	1171	1126	8.84	8.74	0.11	0.20
13	A'	1079	1037	9.49	11.29	0.42	0.59
14	A'	1054	1013	40.19	3.51	0.33	0.50
15	A'	916	880	17.14	8.38	0.14	0.25
16	A'	897	862	11.30	11.10	0.65	0.79
17	A'	750	721	62.89	2.63	0.59	0.74
18	A'	497	478	1.49	10.56	0.33	0.50
19	A'	202	194	5.16	1.76	0.66	0.79
20	A"	998	960	3.41	1.18	0.75	0.86
21	A"	939	903	0.20	0.10	0.75	0.86
22	A"	875	841	13.24	2.55	0.75	0.86
23	A"	797	766	98.07	1.30	0.75	0.86
24	A"	646	621	0.22	2.96	0.75	0.86
25	A"	608	584	9.94	0.78	0.75	0.86
26	A"	287	276	20.13	0.61	0.75	0.86
27	A"	137	131	1.74	1.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17428.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16752.0 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 B3LYP/LANL2DZ

A	B	C
0.26479	0.06745	0.05376

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.542	-0.915
C2	-0.526	-1.799
C3	-1.723	-1.108
C4	0.000	0.379
C5	-1.386	0.289
C6	0.874	1.546
O7	2.123	1.530
H8	-0.272	-2.847
H9	-2.712	-1.541
H10	-2.073	1.124
H11	0.309	2.499

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3861	2.2729	1.4024	2.2731	2.4835	2.9122	2.0967	3.3132	3.3157	3.4219
C2	1.3861		1.3822	2.2403	2.2587	3.6262	4.2547	1.0786	2.2010	3.3070	4.3785
C3	2.2729	1.3822		2.2757	1.4375	3.7132	4.6640	2.2651	1.0796	2.2589	4.1402
C4	1.4024	2.2403	2.2757		1.3890	1.4583	2.4153	3.2374	3.3227	2.2031	2.1429
C5	2.2731	2.2587	1.4375	1.3890		2.5858	3.7220	3.3288	2.2604	1.0808	2.7852
C6	2.4835	3.6262	3.7132	1.4583	2.5858		1.2493	4.5405	4.7317	2.9771	1.1074
O7	2.9122	4.2547	4.6640	2.4153	3.7220	1.2493		4.9902	5.7281	4.2158	2.0559
H8	2.0967	1.0786	2.2651	3.2374	3.3288	4.5405	4.9902		2.7673	4.3604	5.3779
H9	3.3132	2.2010	1.0796	3.3227	2.2604	4.7317	5.7281	2.7673		2.7404	5.0451
H10	3.3157	3.3070	2.2589	2.2031	1.0808	2.9771	4.2158	4.3604	2.7404		2.7512
H11	3.4219	4.3785	4.1402	2.1429	2.7852	1.1074	2.0559	5.3779	5.0451	2.7512

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.376	O1	C2	H8	116.013
O1	C4	C5	109.040	O1	C4	C6	120.471
C2	O1	C4	106.906	C2	C3	C5	106.441
C2	C3	H9	126.336	C3	C2	H8	133.610
C3	C5	C4	107.236	C3	C5	H10	126.964
C4	C5	H10	125.800	C4	C6	O7	126.091
C4	C6	H11	112.557	C5	C3	H9	127.223
C5	C4	C6	130.489	O7	C6	H11	121.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.230
2	C	-0.117
3	C	-0.235
4	C	0.308
5	C	-0.346
6	C	-0.125
7	O	-0.220
8	H	0.268
9	H	0.260
10	H	0.263
11	H	0.174

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.990	-1.185	0.000	5.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.384	-3.455	0.000
y	-3.455	-33.352	0.000
z	0.000	0.000	-41.699

Traceless
	x	y	z
x	-7.859	-3.455	0.000
y	-3.455	10.190	0.000
z	0.000	0.000	-2.331

Polar
3z²-r²	-4.662
x²-y²	-12.033
xy	-3.455
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.849	2.188	0.000
y	2.188	10.407	0.000
z	0.000	0.000	3.476

<r²> (average value of r²) Å²

<r²>	196.798
(<r²>)^1/2	14.028

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-343.294420
Energy at 298.15K	-343.299223
HF Energy	-343.294420
Nuclear repulsion energy	266.459427

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 B3LYP/LANL2DZ

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'	3333	3204	0.08	131.80	0.14	0.25
2	A'	3307	3179	1.21	38.53	0.24	0.39
3	A'	3291	3163	1.29	69.76	0.71	0.83
4	A'	3021	2903	73.95	114.25	0.32	0.49
5	A'	1655	1591	243.67	127.02	0.31	0.47
6	A'	1607	1545	58.29	39.05	0.35	0.52
7	A'	1489	1431	101.72	208.70	0.33	0.49
8	A'	1431	1376	14.46	9.77	0.16	0.28
9	A'	1393	1339	12.47	27.43	0.44	0.61
10	A'	1270	1221	26.79	3.97	0.71	0.83
11	A'	1211	1164	6.50	0.60	0.72	0.83
12	A'	1166	1121	9.31	14.74	0.12	0.22
13	A'	1079	1037	23.33	12.39	0.46	0.63
14	A'	1042	1001	36.30	1.59	0.27	0.42
15	A'	936	899	7.19	10.04	0.17	0.28
16	A'	898	863	4.35	9.83	0.75	0.86
17	A'	751	722	70.17	3.39	0.64	0.78
18	A'	489	470	1.81	9.25	0.38	0.56
19	A'	201	193	7.91	0.61	0.48	0.65
20	A"	1016	977	2.97	2.90	0.75	0.86
21	A"	948	911	0.80	0.41	0.75	0.86
22	A"	885	850	14.17	1.89	0.75	0.86
23	A"	793	762	92.53	1.89	0.75	0.86
24	A"	639	614	1.46	0.99	0.75	0.86
25	A"	606	583	13.14	1.22	0.75	0.86
26	A"	262	252	23.25	1.75	0.75	0.86
27	A"	156	150	3.86	0.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17436.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16760.0 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 B3LYP/LANL2DZ

A	B	C
0.26707	0.06590	0.05286

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.265	-0.320
C2	1.040	-1.688
C3	-0.317	-1.948
C4	0.000	0.302
C5	-0.984	-0.675
C6	-0.017	1.759
O7	-1.066	2.444
H8	1.919	-2.314
H9	-0.779	-2.925
H10	-2.047	-0.485
H11	0.983	2.229

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3866	2.2708	1.4097	2.2769	2.4428	3.6158	2.0987	3.3110	3.3163	2.5644
C2	1.3866		1.3826	2.2459	2.2639	3.6061	4.6383	1.0785	2.1998	3.3136	3.9175
C3	2.2708	1.3826		2.2729	1.4375	3.7200	4.4560	2.2658	1.0798	2.2656	4.3752
C4	1.4097	2.2459	2.2729		1.3867	1.4573	2.3926	3.2445	3.3196	2.1933	2.1631
C5	2.2769	2.2639	1.4375	1.3867		2.6193	3.1201	3.3337	2.2592	1.0798	3.5075
C6	2.4428	3.6061	3.7200	1.4573	2.6193		1.2528	4.5101	4.7457	3.0265	1.1050
O7	3.6158	4.6383	4.4560	2.3926	3.1201	1.2528		5.6170	5.3766	3.0893	2.0606
H8	2.0987	1.0785	2.2658	3.2445	3.3337	4.5101	5.6170		2.7658	4.3672	4.6384
H9	3.3110	2.1998	1.0798	3.3196	2.2592	4.7457	5.3766	2.7658		2.7495	5.4466
H10	3.3163	3.3136	2.2656	2.1933	1.0798	3.0265	3.0893	4.3672	2.7495		4.0682
H11	2.5644	3.9175	4.3752	2.1631	3.5075	1.1050	2.0606	4.6384	5.4466	4.0682

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.174	O1	C2	H8	116.159
O1	C4	C5	109.017	O1	C4	C6	116.855
C2	O1	C4	106.864	C2	C3	C5	106.776
C2	C3	H9	126.150	C3	C2	H8	133.667
C3	C5	C4	107.168	C3	C5	H10	127.742
C4	C5	H10	125.090	C4	C6	O7	123.805
C4	C6	H11	114.477	C5	C3	H9	127.074
C5	C4	C6	134.127	O7	C6	H11	121.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.261
2	C	-0.123
3	C	-0.234
4	C	0.276
5	C	-0.301
6	C	-0.122
7	O	-0.227
8	H	0.266
9	H	0.260
10	H	0.281
11	H	0.186

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.331	-3.913	0.000	4.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.296	4.894	0.000
y	4.894	-40.667	0.000
z	0.000	0.000	-41.652

Traceless
	x	y	z
x	1.863	4.894	0.000
y	4.894	-0.193	0.000
z	0.000	0.000	-1.670

Polar
3z²-r²	-3.341
x²-y²	1.371
xy	4.894
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.616	-1.302	0.000
y	-1.302	12.582	0.000
z	0.000	0.000	3.480

<r²> (average value of r²) Å²

<r²>	199.025
(<r²>)^1/2	14.108

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)