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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.267848
Energy at 298.15K	-343.272730
HF Energy	-343.267848
Nuclear repulsion energy	272.291563

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 B1B95/aug-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	3171	0.01	166.02	0.11	0.20
2	A'	3291	3153	0.20	48.63	0.36	0.53
3	A'	3280	3142	1.09	84.05	0.70	0.82
4	A'	2949	2825	90.49	145.61	0.30	0.46
5	A'	1796	1721	394.99	177.83	0.33	0.49
6	A'	1632	1563	12.21	8.87	0.46	0.63
7	A'	1533	1469	48.25	133.16	0.23	0.37
8	A'	1449	1388	39.19	38.65	0.46	0.63
9	A'	1388	1330	0.42	19.61	0.11	0.19
10	A'	1328	1273	42.56	9.95	0.37	0.54
11	A'	1249	1196	1.83	11.57	0.31	0.48
12	A'	1208	1157	7.35	4.08	0.07	0.14
13	A'	1117	1070	11.74	14.17	0.20	0.33
14	A'	1038	994	45.21	4.66	0.41	0.58
15	A'	957	917	17.17	7.19	0.07	0.14
16	A'	894	856	11.83	6.16	0.74	0.85
17	A'	769	736	62.89	1.32	0.66	0.79
18	A'	502	481	1.11	8.38	0.21	0.35
19	A'	198	190	6.29	0.93	0.66	0.80
20	A"	1007	965	0.12	1.27	0.75	0.86
21	A"	891	854	2.31	0.77	0.75	0.86
22	A"	845	810	2.45	0.81	0.75	0.86
23	A"	776	743	66.87	1.02	0.75	0.86
24	A"	659	631	0.27	0.79	0.75	0.86
25	A"	608	583	8.40	0.16	0.75	0.86
26	A"	298	286	13.69	0.36	0.75	0.86
27	A"	136	130	1.51	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17554.5 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 16815.4 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 B1B95/aug-cc-pVDZ

A	B	C
0.27403	0.07028	0.05594

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.892
C2	-0.528	-1.741
C3	-1.715	-1.066
C4	0.000	0.364
C5	-1.370	0.309
C6	0.897	1.505
O7	2.107	1.446
H8	-0.282	-2.794
H9	-2.704	-1.505
H10	-2.038	1.162
H11	0.362	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3423	2.2337	1.3571	2.2329	2.4284	2.8304	2.0608	3.2741	3.2746	3.3752
C2	1.3423		1.3647	2.1701	2.2158	3.5451	4.1349	1.0821	2.1884	3.2716	4.3128
C3	2.2337	1.3647		2.2332	1.4183	3.6656	4.5735	2.2448	1.0823	2.2516	4.1091
C4	1.3571	2.1701	2.2332		1.3708	1.4516	2.3683	3.1710	3.2875	2.1884	2.1458
C5	2.2329	2.2158	1.4183	1.3708		2.5632	3.6577	3.2887	2.2525	1.0833	2.7762
C6	2.4284	3.5451	3.6656	1.4516	2.5632		1.2110	4.4581	4.6941	2.9553	1.1117
O7	2.8304	4.1349	4.5735	2.3683	3.6577	1.2110		4.8665	5.6441	4.1545	2.0282
H8	2.0608	1.0821	2.2448	3.1710	3.2887	4.4581	4.8665		2.7439	4.3284	5.3127
H9	3.2741	2.1884	1.0823	3.2875	2.2525	4.6941	5.6441	2.7439		2.7493	5.0277
H10	3.2746	3.2716	2.2516	2.1884	1.0833	2.9553	4.1545	4.3284	2.7493		2.7376
H11	3.3752	4.3128	4.1091	2.1458	2.7762	1.1117	2.0282	5.3127	5.0277	2.7376

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.210	O1	C2	H8	116.011
O1	C4	C5	109.875	O1	C4	C6	119.638
C2	O1	C4	107.010	C2	C3	C5	105.524
C2	C3	H9	126.460	C3	C2	H8	132.779
C3	C5	C4	106.382	C3	C5	H10	127.833
C4	C5	H10	125.785	C4	C6	O7	125.378
C4	C6	H11	113.011	C5	C3	H9	128.016
C5	C4	C6	130.488	O7	C6	H11	121.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.531
2	C	0.222
3	C	0.813
4	C	0.318
5	C	0.722
6	C	0.781
7	O	-0.556
8	H	-0.480
9	H	-0.466
10	H	-0.563
11	H	-0.261

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

	x	y	z	Total
	-4.150	-1.196	0.000	4.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.356	-3.133	0.000
y	-3.133	-33.936	0.000
z	0.000	0.000	-41.240

Traceless
	x	y	z
x	-6.767	-3.133	0.000
y	-3.133	8.862	0.000
z	0.000	0.000	-2.094

Polar
3z²-r²	-4.189
x²-y²	-10.420
xy	-3.133
xz	0.000
yz	0.000

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

	x	y	z
x	12.021	2.169	0.000
y	2.169	12.009	0.000
z	0.000	0.000	5.887

<r²> (average value of r²) Å²

<r²>	190.210
(<r²>)^1/2	13.792

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.268572
Energy at 298.15K	-343.273421
HF Energy	-343.268572
Nuclear repulsion energy	271.452482

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 B1B95/aug-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	3172	0.08	175.59	0.11	0.19
2	A'	3299	3160	1.06	28.54	0.39	0.56
3	A'	3283	3145	0.67	85.52	0.73	0.84
4	A'	2964	2840	83.84	154.93	0.30	0.46
5	A'	1790	1714	324.03	138.14	0.35	0.52
6	A'	1641	1572	70.75	26.92	0.37	0.54
7	A'	1525	1461	114.56	221.68	0.24	0.39
8	A'	1453	1392	1.80	10.94	0.75	0.86
9	A'	1400	1341	13.62	23.42	0.36	0.53
10	A'	1273	1219	24.58	6.05	0.16	0.28
11	A'	1251	1199	0.14	6.00	0.60	0.75
12	A'	1194	1144	13.24	5.15	0.11	0.20
13	A'	1125	1077	27.18	17.91	0.18	0.30
14	A'	1032	988	42.39	3.17	0.34	0.50
15	A'	970	930	7.19	8.18	0.12	0.21
16	A'	894	856	7.26	5.02	0.73	0.85
17	A'	755	723	73.06	2.97	0.54	0.70
18	A'	499	478	0.98	6.20	0.25	0.40
19	A'	202	193	7.26	0.35	0.27	0.42
20	A"	1015	973	0.11	1.94	0.75	0.86
21	A"	897	859	1.96	0.90	0.75	0.86
22	A"	847	811	3.60	0.41	0.75	0.86
23	A"	776	743	63.77	1.40	0.75	0.86
24	A"	646	618	0.64	0.37	0.75	0.86
25	A"	610	584	10.55	0.21	0.75	0.86
26	A"	250	239	13.82	1.62	0.75	0.86
27	A"	158	151	3.12	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17528.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 16790.8 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 B1B95/aug-cc-pVDZ

A	B	C
0.27538	0.06859	0.05491

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.239	-0.286
C2	1.057	-1.616
C3	-0.272	-1.927
C4	0.000	0.286
C5	-0.961	-0.689
C6	-0.054	1.737
O7	-1.088	2.371
H8	1.955	-2.220
H9	-0.696	-2.923
H10	-2.029	-0.513
H11	0.938	2.236

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3421	2.2307	1.3642	2.2366	2.4003	3.5312	2.0622	3.2708	3.2757	2.5400
C2	1.3421		1.3654	2.1757	2.2214	3.5319	4.5270	1.0819	2.1873	3.2779	3.8539
C3	2.2307	1.3654		2.2295	1.4173	3.6705	4.3747	2.2463	1.0825	2.2559	4.3358
C4	1.3642	2.1757	2.2295		1.3688	1.4521	2.3517	3.1779	3.2835	2.1805	2.1646
C5	2.2366	2.2214	1.4173	1.3688		2.5898	3.0622	3.2938	2.2501	1.0823	3.4878
C6	2.4003	3.5319	3.6705	1.4521	2.5898		1.2127	4.4372	4.7041	2.9936	1.1107
O7	3.5312	4.5270	4.3747	2.3517	3.0622	1.2127		5.5073	5.3085	3.0331	2.0303
H8	2.0622	1.0819	2.2463	3.1779	3.2938	4.4372	5.5073		2.7430	4.3347	4.5705
H9	3.2708	2.1873	1.0825	3.2835	2.2501	4.7041	5.3085	2.7430		2.7548	5.4121
H10	3.2757	3.2779	2.2559	2.1805	1.0823	2.9936	3.0331	4.3347	2.7548		4.0449
H11	2.5400	3.8539	4.3358	2.1646	3.4878	1.1107	2.0303	4.5705	5.4121	4.0449

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.945	O1	C2	H8	116.167
O1	C4	C5	109.842	O1	C4	C6	116.891
C2	O1	C4	107.009	C2	C3	C5	105.917
C2	C3	H9	126.247	C3	C2	H8	132.888
C3	C5	C4	106.287	C3	C5	H10	128.479
C4	C5	H10	125.234	C4	C6	O7	123.640
C4	C6	H11	114.604	C5	C3	H9	127.836
C5	C4	C6	133.268	O7	C6	H11	121.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.493
2	C	0.201
3	C	0.869
4	C	0.285
5	C	0.680
6	C	0.852
7	O	-0.549
8	H	-0.482
9	H	-0.462
10	H	-0.542
11	H	-0.360

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

	x	y	z	Total
	1.534	-3.351	0.000	3.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.717	4.284	0.000
y	4.284	-40.490	0.000
z	0.000	0.000	-41.198

Traceless
	x	y	z
x	2.127	4.284	0.000
y	4.284	-0.532	0.000
z	0.000	0.000	-1.595

Polar
3z²-r²	-3.190
x²-y²	1.773
xy	4.284
xz	0.000
yz	0.000

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

	x	y	z
x	9.948	-1.238	0.000
y	-1.238	13.988	0.000
z	0.000	0.000	5.842

<r²> (average value of r²) Å²

<r²>	192.563
(<r²>)^1/2	13.877

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)