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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.309564
Energy at 298.15K	-343.314461
HF Energy	-343.309564
Nuclear repulsion energy	271.784681

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 mPW1PW91/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	3173	0.01	162.28	0.11	0.20
2	A'	3291	3154	0.25	48.16	0.36	0.53
3	A'	3280	3143	1.00	82.31	0.70	0.83
4	A'	2946	2823	89.67	142.44	0.30	0.47
5	A'	1791	1716	398.08	177.26	0.32	0.49
6	A'	1625	1558	12.28	8.57	0.47	0.64
7	A'	1529	1465	48.46	130.93	0.23	0.37
8	A'	1446	1386	39.30	39.09	0.46	0.63
9	A'	1390	1332	0.05	21.47	0.11	0.20
10	A'	1325	1269	43.69	8.77	0.44	0.61
11	A'	1248	1196	1.46	11.81	0.29	0.45
12	A'	1205	1155	7.23	4.02	0.09	0.16
13	A'	1118	1071	11.69	14.72	0.19	0.31
14	A'	1041	998	45.36	4.67	0.41	0.58
15	A'	958	918	17.14	7.74	0.08	0.14
16	A'	900	863	11.70	6.18	0.74	0.85
17	A'	770	738	63.47	1.36	0.64	0.78
18	A'	504	483	1.10	8.57	0.21	0.35
19	A'	203	194	6.19	0.95	0.67	0.80
20	A"	1010	968	0.14	1.11	0.75	0.86
21	A"	893	856	2.28	0.74	0.75	0.86
22	A"	846	811	2.72	1.02	0.75	0.86
23	A"	777	745	68.91	1.27	0.75	0.86
24	A"	660	632	0.24	0.80	0.75	0.86
25	A"	610	585	8.67	0.16	0.75	0.86
26	A"	299	287	13.95	0.35	0.75	0.86
27	A"	136	130	1.49	1.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17555.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16823.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.27316	0.06997	0.05570

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.894
C2	-0.521	-1.748
C3	-1.713	-1.077
C4	0.000	0.364
C5	-1.373	0.303
C6	0.891	1.512
O7	2.103	1.464
H8	-0.270	-2.801
H9	-2.701	-1.520
H10	-2.046	1.153
H11	0.346	2.483

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3445	2.2377	1.3601	2.2370	2.4343	2.8406	2.0639	3.2793	3.2803	3.3805
C2	1.3445		1.3673	2.1750	2.2202	3.5520	4.1466	1.0833	2.1922	3.2770	4.3180
C3	2.2377	1.3673		2.2382	1.4211	3.6715	4.5836	2.2483	1.0836	2.2548	4.1118
C4	1.3601	2.1750	2.2382		1.3739	1.4529	2.3727	3.1770	3.2936	2.1927	2.1465
C5	2.2370	2.2202	1.4211	1.3739		2.5661	3.6638	3.2943	2.2560	1.0845	2.7756
C6	2.4343	3.5520	3.6715	1.4529	2.5661		1.2125	4.4667	4.7008	2.9586	1.1133
O7	2.8406	4.1466	4.5836	2.3727	3.6638	1.2125		4.8805	5.6552	4.1600	2.0308
H8	2.0639	1.0833	2.2483	3.1770	3.2943	4.4667	4.8805		2.7482	4.3349	5.3197
H9	3.2793	2.1922	1.0836	3.2936	2.2560	4.7008	5.6552	2.7482		2.7525	5.0307
H10	3.2803	3.2770	2.2548	2.1927	1.0845	2.9586	4.1600	4.3349	2.7525		2.7363
H11	3.3805	4.3180	4.1118	2.1465	2.7756	1.1133	2.0308	5.3197	5.0307	2.7363

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.204	O1	C2	H8	116.032
O1	C4	C5	109.814	O1	C4	C6	119.809
C2	O1	C4	107.059	C2	C3	C5	105.526
C2	C3	H9	126.484	C3	C2	H8	132.764
C3	C5	C4	106.398	C3	C5	H10	127.783
C4	C5	H10	125.820	C4	C6	O7	125.546
C4	C6	H11	112.862	C5	C3	H9	127.990
C5	C4	C6	130.377	O7	C6	H11	121.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.586
2	C	0.148
3	C	0.776
4	C	0.427
5	C	0.649
6	C	0.666
7	O	-0.577
8	H	-0.412
9	H	-0.399
10	H	-0.491
11	H	-0.199

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

	x	y	z	Total
	-4.194	-1.251	0.000	4.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.368	-3.257	0.000
y	-3.257	-33.958	0.000
z	0.000	0.000	-41.342

Traceless
	x	y	z
x	-6.718	-3.257	0.000
y	-3.257	8.897	0.000
z	0.000	0.000	-2.179

Polar
3z²-r²	-4.358
x²-y²	-10.410
xy	-3.257
xz	0.000
yz	0.000

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

	x	y	z
x	12.045	2.200	0.000
y	2.200	12.079	0.000
z	0.000	0.000	5.941

<r²> (average value of r²) Å²

<r²>	190.910
(<r²>)^1/2	13.817

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-343.310266
Energy at 298.15K	-343.315127
HF Energy	-343.310266
Nuclear repulsion energy	270.983455

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 mPW1PW91/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	3173	0.07	172.47	0.11	0.20
2	A'	3299	3162	1.22	27.48	0.41	0.58
3	A'	3283	3146	0.63	84.05	0.73	0.84
4	A'	2963	2840	82.84	151.58	0.30	0.46
5	A'	1784	1709	324.28	137.25	0.35	0.52
6	A'	1635	1567	72.69	27.26	0.37	0.54
7	A'	1520	1457	114.81	218.74	0.24	0.39
8	A'	1451	1391	1.46	9.56	0.75	0.86
9	A'	1401	1343	13.59	26.57	0.36	0.53
10	A'	1273	1220	25.26	5.67	0.23	0.37
11	A'	1247	1195	0.23	4.91	0.57	0.73
12	A'	1193	1143	13.79	6.19	0.12	0.21
13	A'	1125	1078	27.47	18.33	0.17	0.29
14	A'	1035	992	42.07	3.24	0.36	0.53
15	A'	970	930	6.82	8.83	0.12	0.21
16	A'	900	863	7.58	5.02	0.73	0.85
17	A'	758	727	73.86	3.07	0.53	0.69
18	A'	500	479	1.08	6.26	0.24	0.39
19	A'	205	196	7.12	0.36	0.27	0.42
20	A"	1018	975	0.12	1.79	0.75	0.86
21	A"	899	862	1.94	0.86	0.75	0.86
22	A"	848	813	4.04	0.57	0.75	0.86
23	A"	776	744	65.47	1.68	0.75	0.86
24	A"	647	620	0.59	0.40	0.75	0.86
25	A"	611	586	10.91	0.20	0.75	0.86
26	A"	250	239	14.16	1.59	0.75	0.86
27	A"	158	151	3.03	0.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17529.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16798.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.27442	0.06834	0.05472

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.288
C2	1.058	-1.620
C3	-0.275	-1.931
C4	0.000	0.287
C5	-0.964	-0.689
C6	-0.052	1.739
O7	-1.086	2.376
H8	1.955	-2.226
H9	-0.701	-2.927
H10	-2.033	-0.513
H11	0.942	2.238

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3441	2.2348	1.3674	2.2409	2.4047	3.5374	2.0653	3.2762	3.2815	2.5434
C2	1.3441		1.3682	2.1803	2.2256	3.5378	4.5348	1.0832	2.1912	3.2831	3.8592
C3	2.2348	1.3682		2.2344	1.4201	3.6768	4.3827	2.2496	1.0838	2.2590	4.3423
C4	1.3674	2.1803	2.2344		1.3718	1.4536	2.3550	3.1838	3.2895	2.1846	2.1664
C5	2.2409	2.2256	1.4201	1.3718		2.5941	3.0679	3.2992	2.2535	1.0836	3.4928
C6	2.4047	3.5378	3.6768	1.4536	2.5941		1.2143	4.4445	4.7115	2.9992	1.1121
O7	3.5374	4.5348	4.3827	2.3550	3.0679	1.2143		5.5164	5.3175	3.0402	2.0329
H8	2.0653	1.0832	2.2496	3.1838	3.2992	4.4445	5.5164		2.7472	4.3410	4.5771
H9	3.2762	2.1912	1.0838	3.2895	2.2535	4.7115	5.3175	2.7472		2.7579	5.4199
H10	3.2815	3.2831	2.2590	2.1846	1.0836	2.9992	3.0402	4.3410	2.7579		4.0516
H11	2.5434	3.8592	4.3423	2.1664	3.4928	1.1121	2.0329	4.5771	5.4199	4.0516

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.958	O1	C2	H8	116.197
O1	C4	C5	109.786	O1	C4	C6	116.923
C2	O1	C4	107.040	C2	C3	C5	105.906
C2	C3	H9	126.281	C3	C2	H8	132.846
C3	C5	C4	106.310	C3	C5	H10	128.417
C4	C5	H10	125.273	C4	C6	O7	123.694
C4	C6	H11	114.560	C5	C3	H9	127.813
C5	C4	C6	133.292	O7	C6	H11	121.747

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.552
2	C	0.123
3	C	0.839
4	C	0.376
5	C	0.614
6	C	0.735
7	O	-0.575
8	H	-0.413
9	H	-0.395
10	H	-0.465
11	H	-0.287

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

	x	y	z	Total
	1.544	-3.401	0.000	3.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.686	4.333	0.000
y	4.333	-40.542	0.000
z	0.000	0.000	-41.297

Traceless
	x	y	z
x	2.234	4.333	0.000
y	4.333	-0.550	0.000
z	0.000	0.000	-1.683

Polar
3z²-r²	-3.367
x²-y²	1.856
xy	4.333
xz	0.000
yz	0.000

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

	x	y	z
x	9.962	-1.249	0.000
y	-1.249	14.062	0.000
z	0.000	0.000	5.894

<r²> (average value of r²) Å²

<r²>	193.171
(<r²>)^1/2	13.899

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)