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/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.311209
Energy at 298.15K	-343.316118
HF Energy	-343.311209
Nuclear repulsion energy	271.813628

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/daug-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'	3309	3309	0.02	160.52	0.11	0.20
2	A'	3290	3290	0.25	48.12	0.35	0.52
3	A'	3279	3279	1.04	82.56	0.70	0.83
4	A'	2944	2944	90.07	142.24	0.30	0.47
5	A'	1791	1791	399.74	178.72	0.32	0.48
6	A'	1625	1625	12.33	8.59	0.47	0.64
7	A'	1528	1528	48.32	132.85	0.23	0.37
8	A'	1447	1447	39.09	39.07	0.46	0.63
9	A'	1391	1391	0.06	22.01	0.11	0.20
10	A'	1324	1324	43.44	8.67	0.45	0.62
11	A'	1249	1249	1.48	11.98	0.30	0.46
12	A'	1205	1205	7.21	4.06	0.08	0.15
13	A'	1118	1118	11.31	14.82	0.18	0.30
14	A'	1042	1042	45.07	4.72	0.41	0.58
15	A'	957	957	17.29	7.93	0.08	0.15
16	A'	900	900	11.72	6.04	0.74	0.85
17	A'	770	770	63.23	1.34	0.64	0.78
18	A'	504	504	1.07	8.64	0.21	0.34
19	A'	202	202	6.12	0.91	0.66	0.79
20	A"	1011	1011	0.13	1.14	0.75	0.86
21	A"	903	903	1.62	0.67	0.75	0.86
22	A"	850	850	2.69	1.10	0.75	0.86
23	A"	779	779	69.74	1.34	0.75	0.86
24	A"	662	662	0.31	0.85	0.75	0.86
25	A"	611	611	8.26	0.18	0.75	0.86
26	A"	299	299	13.82	0.34	0.75	0.86
27	A"	137	137	1.43	1.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17561.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17561.6 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/daug-cc-pVDZ

A	B	C
0.27322	0.06998	0.05571

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

Geometric Data calculated at mPW1PW91/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.519	-0.893
C2	-0.519	-1.748
C3	-1.711	-1.079
C4	0.000	0.364
C5	-1.372	0.302
C6	0.889	1.513
O7	2.101	1.466
H8	-0.267	-2.801
H9	-2.699	-1.522
H10	-2.046	1.150
H11	0.342	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3445	2.2374	1.3598	2.2369	2.4346	2.8412	2.0632	3.2785	3.2796	3.3799
C2	1.3445		1.3672	2.1748	2.2203	3.5521	4.1470	1.0826	2.1917	3.2763	4.3170
C3	2.2374	1.3672		2.2379	1.4211	3.6711	4.5834	2.2477	1.0829	2.2540	4.1102
C4	1.3598	2.1748	2.2379		1.3738	1.4529	2.3725	3.1760	3.2926	2.1923	2.1457
C5	2.2369	2.2203	1.4211	1.3738		2.5655	3.6632	3.2936	2.2552	1.0838	2.7738
C6	2.4346	3.5521	3.6711	1.4529	2.5655		1.2123	4.4662	4.6996	2.9577	1.1127
O7	2.8412	4.1470	4.5834	2.3725	3.6632	1.2123		4.8805	5.6541	4.1589	2.0304
H8	2.0632	1.0826	2.2477	3.1760	3.2936	4.4662	4.8805		2.7478	4.3335	5.3180
H9	3.2785	2.1917	1.0829	3.2926	2.2552	4.6996	5.6541	2.7478		2.7510	5.0281
H10	3.2796	3.2763	2.2540	2.1923	1.0838	2.9577	4.1589	4.3335	2.7510		2.7347
H11	3.3799	4.3170	4.1102	2.1457	2.7738	1.1127	2.0304	5.3180	5.0281	2.7347

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.193	O1	C2	H8	116.021
O1	C4	C5	109.824	O1	C4	C6	119.853
C2	O1	C4	107.064	C2	C3	C5	105.535
C2	C3	H9	126.500	C3	C2	H8	132.786
C3	C5	C4	106.384	C3	C5	H10	127.762
C4	C5	H10	125.855	C4	C6	O7	125.546
C4	C6	H11	112.833	C5	C3	H9	127.965
C5	C4	C6	130.323	O7	C6	H11	121.620

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.587
2	C	0.587
3	C	1.119
4	C	2.222
5	C	0.297
6	C	0.444
7	O	-0.676
8	H	-0.876
9	H	-0.909
10	H	-0.988
11	H	-0.633

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

	x	y	z	Total
	-4.170	-1.260	0.000	4.356
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.312	-3.272	0.000
y	-3.272	-34.009	0.000
z	0.000	0.000	-41.339

Traceless
	x	y	z
x	-6.638	-3.272	0.000
y	-3.272	8.816	0.000
z	0.000	0.000	-2.178

Polar
3z²-r²	-4.356
x²-y²	-10.303
xy	-3.272
xz	0.000
yz	0.000

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

	x	y	z
x	12.078	2.202	0.000
y	2.202	12.167	0.000
z	0.000	0.000	6.014

<r²> (average value of r²) Å²

<r²>	190.881
(<r²>)^1/2	13.816

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at mPW1PW91/daug-cc-pVDZ

	hartrees
Energy at 0K	-343.311899
Energy at 298.15K	-343.316772
HF Energy	-343.311899
Nuclear repulsion energy	271.010040

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/daug-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'	3310	3310	0.07	169.73	0.11	0.20
2	A'	3298	3298	1.21	27.87	0.39	0.57
3	A'	3281	3281	0.67	83.90	0.72	0.84
4	A'	2962	2962	83.56	151.92	0.30	0.47
5	A'	1783	1783	325.27	138.50	0.34	0.51
6	A'	1635	1635	72.59	27.06	0.36	0.53
7	A'	1520	1520	114.91	221.93	0.24	0.39
8	A'	1452	1452	1.42	9.50	0.75	0.86
9	A'	1401	1401	13.15	26.23	0.36	0.53
10	A'	1274	1274	25.60	5.78	0.26	0.41
11	A'	1247	1247	0.38	4.80	0.55	0.71
12	A'	1192	1192	13.71	6.42	0.11	0.20
13	A'	1125	1125	26.93	18.54	0.17	0.29
14	A'	1036	1036	41.95	3.41	0.36	0.53
15	A'	970	970	6.97	9.09	0.12	0.21
16	A'	900	900	7.47	4.95	0.73	0.85
17	A'	758	758	73.60	3.01	0.52	0.68
18	A'	500	500	1.05	6.29	0.24	0.39
19	A'	204	204	7.01	0.36	0.25	0.40
20	A"	1018	1018	0.10	1.91	0.75	0.86
21	A"	910	910	1.69	0.86	0.75	0.86
22	A"	852	852	4.87	0.57	0.75	0.86
23	A"	778	778	64.82	1.78	0.75	0.86
24	A"	649	649	0.61	0.39	0.75	0.86
25	A"	611	611	10.60	0.24	0.75	0.86
26	A"	250	250	14.01	1.57	0.75	0.86
27	A"	158	158	2.94	0.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17537.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17537.2 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/daug-cc-pVDZ

A	B	C
0.27448	0.06835	0.05472

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

Geometric Data calculated at mPW1PW91/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.241	-0.288
C2	1.058	-1.619
C3	-0.274	-1.931
C4	0.000	0.287
C5	-0.964	-0.689
C6	-0.053	1.740
O7	-1.087	2.376
H8	1.956	-2.224
H9	-0.700	-2.927
H10	-2.032	-0.514
H11	0.940	2.239

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3441	2.2345	1.3672	2.2406	2.4047	3.5371	2.0646	3.2754	3.2807	2.5439
C2	1.3441		1.3681	2.1802	2.2257	3.5379	4.5346	1.0824	2.1907	3.2825	3.8596
C3	2.2345	1.3681		2.2342	1.4200	3.6768	4.3823	2.2490	1.0831	2.2582	4.3423
C4	1.3672	2.1802	2.2342		1.3717	1.4537	2.3548	3.1830	3.2886	2.1843	2.1664
C5	2.2406	2.2257	1.4200	1.3717		2.5941	3.0675	3.2985	2.2527	1.0829	3.4925
C6	2.4047	3.5379	3.6768	1.4537	2.5941		1.2141	4.4438	4.7107	2.9992	1.1114
O7	3.5371	4.5346	4.3823	2.3548	3.0675	1.2141		5.5154	5.3163	3.0400	2.0319
H8	2.0646	1.0824	2.2490	3.1830	3.2985	4.4438	5.5154		2.7468	4.3396	4.5770
H9	3.2754	2.1907	1.0831	3.2886	2.2527	4.7107	5.3163	2.7468		2.7564	5.4191
H10	3.2807	3.2825	2.2582	2.1843	1.0829	2.9992	3.0400	4.3396	2.7564		4.0510
H11	2.5439	3.8596	4.3423	2.1664	3.4925	1.1114	2.0319	4.5770	5.4191	4.0510

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	116.189
O1	C4	C5	109.787	O1	C4	C6	116.931
C2	O1	C4	107.052	C2	C3	C5	105.914
C2	C3	H9	126.299	C3	C2	H8	132.867
C3	C5	C4	106.304	C3	C5	H10	128.399
C4	C5	H10	125.297	C4	C6	O7	123.682
C4	C6	H11	114.589	C5	C3	H9	127.787
C5	C4	C6	133.282	O7	C6	H11	121.729

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.210
2	C	0.912
3	C	1.355
4	C	1.123
5	C	0.059
6	C	0.838
7	O	-0.639
8	H	-0.882
9	H	-0.845
10	H	-0.896
11	H	-0.815

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

	x	y	z	Total
	1.542	-3.388	0.000	3.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.669	4.294	0.000
y	4.294	-40.540	0.000
z	0.000	0.000	-41.295

Traceless
	x	y	z
x	2.248	4.294	0.000
y	4.294	-0.558	0.000
z	0.000	0.000	-1.690

Polar
3z²-r²	-3.381
x²-y²	1.871
xy	4.294
xz	0.000
yz	0.000

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

	x	y	z
x	10.018	-1.241	0.000
y	-1.241	14.137	0.000
z	0.000	0.000	5.966

<r²> (average value of r²) Å²

<r²>	193.140
(<r²>)^1/2	13.897

All results from a given calculation for C₅H₄O₂ (furfural)

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)