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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.390722
Energy at 298.15K	-343.395457
HF Energy	-343.390722
Nuclear repulsion energy	269.536323

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 BLYP/aug-cc-pVTZ

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'	3195	3184	0.02	168.63	0.13	0.23
2	A'	3175	3164	0.35	75.50	0.29	0.45
3	A'	3165	3154	1.27	84.22	0.72	0.83
4	A'	2793	2783	111.41	173.56	0.32	0.48
5	A'	1663	1657	350.66	157.58	0.33	0.50
6	A'	1532	1527	8.54	2.17	0.74	0.85
7	A'	1447	1442	35.62	84.41	0.24	0.38
8	A'	1378	1374	38.76	47.62	0.39	0.57
9	A'	1353	1349	2.19	29.66	0.12	0.21
10	A'	1231	1227	44.21	9.24	0.63	0.77
11	A'	1206	1202	2.08	8.55	0.15	0.26
12	A'	1132	1128	4.87	6.36	0.08	0.15
13	A'	1064	1060	7.24	13.68	0.15	0.27
14	A'	1015	1012	40.55	2.96	0.47	0.64
15	A'	901	898	18.64	11.08	0.11	0.21
16	A'	874	871	8.59	5.36	0.75	0.86
17	A'	739	737	59.26	2.28	0.48	0.65
18	A'	486	484	0.68	10.44	0.22	0.36
19	A'	201	200	4.91	0.94	0.67	0.80
20	A"	968	965	0.27	1.20	0.75	0.86
21	A"	876	873	0.72	0.37	0.75	0.86
22	A"	816	813	5.86	1.04	0.75	0.86
23	A"	751	749	61.70	1.65	0.75	0.86
24	A"	634	632	0.02	0.70	0.75	0.86
25	A"	591	589	7.31	0.12	0.75	0.86
26	A"	289	288	11.88	0.53	0.75	0.86
27	A"	133	132	1.14	1.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16804.6 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 16747.5 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 BLYP/aug-cc-pVTZ

A	B	C
0.26890	0.06877	0.05477

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.907
C2	-0.533	-1.767
C3	-1.723	-1.082
C4	0.000	0.374
C5	-1.381	0.301
C6	0.894	1.523
O7	2.119	1.484
H8	-0.283	-2.819
H9	-2.714	-1.518
H10	-2.058	1.146
H11	0.342	2.493

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3654	2.2577	1.3853	2.2585	2.4579	2.8716	2.0768	3.2984	3.3014	3.4055
C2	1.3654		1.3732	2.2060	2.2349	3.5863	4.1948	1.0815	2.1949	3.2879	4.3491
C3	2.2577	1.3732		2.2559	1.4249	3.6929	4.6198	2.2565	1.0821	2.2532	4.1289
C4	1.3853	2.2060	2.2559		1.3825	1.4562	2.3917	3.2054	3.3079	2.1978	2.1469
C5	2.2585	2.2349	1.4249	1.3825		2.5821	3.6936	3.3076	2.2550	1.0829	2.7880
C6	2.4579	3.5863	3.6929	1.4562	2.5821		1.2254	4.4991	4.7184	2.9755	1.1160
O7	2.8716	4.1948	4.6198	2.3917	3.6936	1.2254		4.9275	5.6885	4.1898	2.0437
H8	2.0768	1.0815	2.2565	3.2054	3.3076	4.4991	4.9275		2.7572	4.3443	5.3490
H9	3.2984	2.1949	1.0821	3.3079	2.2550	4.7184	5.6885	2.7572		2.7435	5.0423
H10	3.3014	3.2879	2.2532	2.1978	1.0829	2.9755	4.1898	4.3443	2.7435		2.7517
H11	3.4055	4.3491	4.1289	2.1469	2.7880	1.1160	2.0437	5.3490	5.0423	2.7517

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.055	O1	C2	H8	115.664
O1	C4	C5	109.375	O1	C4	C6	119.745
C2	O1	C4	106.640	C2	C3	C5	106.001
C2	C3	H9	126.343	C3	C2	H8	133.281
C3	C5	C4	106.929	C3	C5	H10	127.388
C4	C5	H10	125.683	C4	C6	O7	126.004
C4	C6	H11	112.488	C5	C3	H9	127.656
C5	C4	C6	130.880	O7	C6	H11	121.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.279
2	C	-0.437
3	C	-0.312
4	C	0.766
5	C	-0.661
6	C	0.003
7	O	-0.632
8	H	0.597
9	H	0.374
10	H	0.258
11	H	0.322

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

	x	y	z	Total
	-4.228	-1.412	0.000	4.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.149	-3.212	0.000
y	-3.212	-35.263	0.000
z	0.000	0.000	-41.628

Traceless
	x	y	z
x	-6.704	-3.212	0.000
y	-3.212	8.126	0.000
z	0.000	0.000	-1.422

Polar
3z²-r²	-2.844
x²-y²	-9.886
xy	-3.212
xz	0.000
yz	0.000

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

	x	y	z
x	12.800	2.440	0.000
y	2.440	13.051	0.000
z	0.000	0.000	6.224

<r²> (average value of r²) Å²

<r²>	194.124
(<r²>)^1/2	13.933

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.391731
Energy at 298.15K	-343.396440
HF Energy	-343.391731
Nuclear repulsion energy	268.716569

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 BLYP/aug-cc-pVTZ

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'	3195	3184	0.07	181.56	0.13	0.22
2	A'	3183	3173	0.42	41.78	0.30	0.46
3	A'	3168	3158	1.05	94.95	0.68	0.81
4	A'	2819	2809	98.65	178.94	0.32	0.49
5	A'	1657	1651	271.39	120.65	0.36	0.53
6	A'	1538	1533	68.54	11.35	0.39	0.56
7	A'	1436	1431	111.02	174.50	0.24	0.39
8	A'	1394	1389	1.44	3.64	0.20	0.33
9	A'	1355	1351	15.50	42.25	0.40	0.57
10	A'	1232	1228	23.72	5.34	0.45	0.62
11	A'	1147	1143	6.10	0.37	0.75	0.86
12	A'	1131	1127	7.75	13.98	0.07	0.13
13	A'	1068	1065	23.63	14.70	0.19	0.31
14	A'	1009	1005	35.33	1.44	0.49	0.65
15	A'	916	913	7.15	12.68	0.14	0.25
16	A'	874	871	6.38	4.80	0.67	0.80
17	A'	735	733	68.18	3.70	0.48	0.65
18	A'	479	478	0.73	8.26	0.24	0.39
19	A'	205	204	6.27	0.31	0.25	0.40
20	A"	974	971	0.29	2.00	0.75	0.86
21	A"	885	882	0.83	0.57	0.75	0.86
22	A"	822	819	8.12	0.37	0.75	0.86
23	A"	748	745	56.72	2.11	0.75	0.86
24	A"	622	620	0.06	0.17	0.75	0.86
25	A"	593	591	9.90	0.19	0.75	0.86
26	A"	247	246	12.65	1.97	0.75	0.86
27	A"	154	153	2.33	1.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16792.6 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 16735.5 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 BLYP/aug-cc-pVTZ

A	B	C
0.27052	0.06709	0.05376

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.322
C2	1.023	-1.667
C3	-0.325	-1.935
C4	0.000	0.294
C5	-0.984	-0.673
C6	-0.012	1.751
O7	-1.036	2.428
H8	1.904	-2.294
H9	-0.781	-2.916
H10	-2.049	-0.479
H11	0.999	2.218

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3645	2.2544	1.3941	2.2622	2.4269	3.5767	2.0779	3.2949	3.3029	2.5521
C2	1.3645		1.3742	2.2126	2.2404	3.5713	4.5844	1.0814	2.1941	3.2939	3.8852
C3	2.2544	1.3742		2.2527	1.4238	3.6985	4.4208	2.2580	1.0822	2.2566	4.3583
C4	1.3941	2.2126	2.2527		1.3801	1.4561	2.3722	3.2138	3.3042	2.1897	2.1672
C5	2.2622	2.2404	1.4238	1.3801		2.6111	3.1018	3.3126	2.2525	1.0819	3.5056
C6	2.4269	3.5713	3.6985	1.4561	2.6111		1.2278	4.4760	4.7296	3.0192	1.1139
O7	3.5767	4.5844	4.4208	2.3722	3.1018	1.2278		5.5633	5.3508	3.0784	2.0458
H8	2.0779	1.0814	2.2580	3.2138	3.3126	4.4760	5.5633		2.7562	4.3501	4.6020
H9	3.2949	2.1941	1.0822	3.3042	2.2525	4.7296	5.3508	2.7562		2.7477	5.4336
H10	3.3029	3.2939	2.2566	2.1897	1.0819	3.0192	3.0784	4.3501	2.7477		4.0691
H11	2.5521	3.8852	4.3583	2.1672	3.5056	1.1139	2.0458	4.6020	5.4336	4.0691

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.805	O1	C2	H8	115.844
O1	C4	C5	109.258	O1	C4	C6	116.725
C2	O1	C4	106.654	C2	C3	C5	106.378
C2	C3	H9	126.139	C3	C2	H8	133.351
C3	C5	C4	106.905	C3	C5	H10	127.944
C4	C5	H10	125.151	C4	C6	O7	123.999
C4	C6	H11	114.312	C5	C3	H9	127.483
C5	C4	C6	134.017	O7	C6	H11	121.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.338
2	C	-0.477
3	C	-0.328
4	C	0.685
5	C	-0.556
6	C	-0.041
7	O	-0.620
8	H	0.601
9	H	0.373
10	H	0.335
11	H	0.365

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

	x	y	z	Total
	1.365	-3.609	0.000	3.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.505	4.162	0.000
y	4.162	-41.816	0.000
z	0.000	0.000	-41.584

Traceless
	x	y	z
x	2.196	4.162	0.000
y	4.162	-1.272	0.000
z	0.000	0.000	-0.924

Polar
3z²-r²	-1.847
x²-y²	2.312
xy	4.162
xz	0.000
yz	0.000

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

	x	y	z
x	10.514	-1.258	0.000
y	-1.258	15.277	0.000
z	0.000	0.000	6.178

<r²> (average value of r²) Å²

<r²>	196.533
(<r²>)^1/2	14.019

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)