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 B3PW91/6-311G**

	hartrees
Energy at 0K	-343.300266
Energy at 298.15K	-343.305149
HF Energy	-343.300266
Nuclear repulsion energy	272.193581

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 B3PW91/6-311G**

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'	3285	3163	0.04	151.29	0.14	0.25
2	A'	3265	3144	0.11	51.83	0.39	0.56
3	A'	3254	3133	1.20	81.72	0.70	0.82
4	A'	2901	2794	115.50	148.69	0.32	0.48
5	A'	1794	1727	335.89	123.41	0.34	0.51
6	A'	1613	1554	8.60	8.77	0.45	0.62
7	A'	1516	1460	48.26	95.28	0.31	0.47
8	A'	1438	1385	40.05	41.16	0.41	0.58
9	A'	1396	1345	0.05	16.64	0.11	0.21
10	A'	1306	1258	49.72	6.86	0.42	0.60
11	A'	1247	1201	1.13	9.41	0.40	0.57
12	A'	1201	1157	7.77	3.37	0.12	0.22
13	A'	1116	1075	11.81	11.50	0.30	0.46
14	A'	1043	1005	44.19	3.87	0.36	0.53
15	A'	955	919	18.41	5.98	0.12	0.21
16	A'	902	869	9.74	7.37	0.74	0.85
17	A'	769	741	68.08	1.48	0.71	0.83
18	A'	502	483	1.00	7.96	0.32	0.48
19	A'	199	192	5.43	1.00	0.68	0.81
20	A"	1014	977	0.03	3.57	0.75	0.86
21	A"	904	870	1.02	0.90	0.75	0.86
22	A"	850	819	5.59	0.10	0.75	0.86
23	A"	781	753	68.13	0.08	0.75	0.86
24	A"	661	637	0.74	2.24	0.75	0.86
25	A"	610	588	8.38	0.18	0.75	0.86
26	A"	297	286	13.25	0.54	0.75	0.86
27	A"	136	131	1.19	1.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17477.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16832.1 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 B3PW91/6-311G**

A	B	C
0.27389	0.07018	0.05586

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.895
C2	-0.533	-1.742
C3	-1.716	-1.065
C4	0.000	0.366
C5	-1.370	0.311
C6	0.902	1.505
O7	2.109	1.445
H8	-0.286	-2.792
H9	-2.704	-1.498
H10	-2.038	1.159
H11	0.362	2.477

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3441	2.2345	1.3608	2.2348	2.4323	2.8338	2.0574	3.2721	3.2745	3.3754
C2	1.3441		1.3639	2.1735	2.2168	3.5500	4.1395	1.0786	2.1856	3.2682	4.3123
C3	2.2345	1.3639		2.2342	1.4186	3.6691	4.5754	2.2426	1.0788	2.2467	4.1062
C4	1.3608	2.1735	2.2342		1.3707	1.4537	2.3694	3.1703	3.2843	2.1872	2.1420
C5	2.2348	2.2168	1.4186	1.3707		2.5667	3.6589	3.2865	2.2481	1.0798	2.7729
C6	2.4323	3.5500	3.6691	1.4537	2.5667		1.2081	4.4584	4.6934	2.9609	1.1116
O7	2.8338	4.1395	4.5754	2.3694	3.6589	1.2081		4.8673	5.6420	4.1571	2.0287
H8	2.0574	1.0786	2.2426	3.1703	3.2865	4.4584	4.8673		2.7427	4.3218	5.3083
H9	3.2721	2.1856	1.0788	3.2843	2.2481	4.6934	5.6420	2.7427		2.7391	5.0200
H10	3.2745	3.2682	2.2467	2.1872	1.0798	2.9609	4.1571	4.3218	2.7391		2.7382
H11	3.3754	4.3123	4.1062	2.1420	2.7729	1.1116	2.0287	5.3083	5.0200	2.7382

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.205	O1	C2	H8	115.823
O1	C4	C5	109.805	O1	C4	C6	119.547
C2	O1	C4	106.940	C2	C3	C5	105.616
C2	C3	H9	126.549	C3	C2	H8	132.972
C3	C5	C4	106.433	C3	C5	H10	127.593
C4	C5	H10	125.974	C4	C6	O7	125.524
C4	C6	H11	112.550	C5	C3	H9	127.835
C5	C4	C6	130.648	O7	C6	H11	121.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.221
2	C	0.089
3	C	-0.179
4	C	0.089
5	C	-0.130
6	C	0.192
7	O	-0.295
8	H	0.131
9	H	0.123
10	H	0.123
11	H	0.078

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

	x	y	z	Total
	-3.951	-1.190	0.000	4.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.533	-2.928	0.000
y	-2.928	-33.522	0.000
z	0.000	0.000	-40.968

Traceless
	x	y	z
x	-6.287	-2.928	0.000
y	-2.928	8.728	0.000
z	0.000	0.000	-2.441

Polar
3z²-r²	-4.881
x²-y²	-10.010
xy	-2.928
xz	0.000
yz	0.000

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

	x	y	z
x	10.804	1.945	0.000
y	1.945	10.728	0.000
z	0.000	0.000	4.066

<r²> (average value of r²) Å²

<r²>	190.071
(<r²>)^1/2	13.787

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-343.301990
Energy at 298.15K	-343.306864
HF Energy	-343.301990
Nuclear repulsion energy	271.389546

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 B3PW91/6-311G**

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'	3285	3164	0.13	161.00	0.14	0.25
2	A'	3274	3153	0.64	27.57	0.41	0.58
3	A'	3257	3137	0.80	87.76	0.72	0.83
4	A'	2922	2815	106.52	159.95	0.32	0.49
5	A'	1788	1722	278.43	93.81	0.37	0.54
6	A'	1620	1560	59.36	24.61	0.36	0.53
7	A'	1506	1451	113.77	166.94	0.29	0.45
8	A'	1449	1396	2.70	8.32	0.75	0.85
9	A'	1400	1349	13.11	25.18	0.37	0.54
10	A'	1269	1222	28.51	4.66	0.37	0.54
11	A'	1239	1193	1.32	2.56	0.47	0.64
12	A'	1189	1145	14.75	5.03	0.14	0.24
13	A'	1121	1080	25.67	14.64	0.28	0.44
14	A'	1037	998	42.03	2.37	0.31	0.48
15	A'	969	933	6.27	6.02	0.15	0.26
16	A'	902	868	6.61	6.53	0.75	0.86
17	A'	759	731	74.87	2.74	0.63	0.77
18	A'	499	481	0.98	6.47	0.38	0.55
19	A'	204	197	6.94	0.34	0.41	0.58
20	A"	1023	985	0.00	4.98	0.75	0.86
21	A"	912	878	1.53	1.04	0.75	0.86
22	A"	857	826	7.05	0.00	0.75	0.86
23	A"	780	751	63.14	0.21	0.75	0.86
24	A"	651	627	0.42	0.98	0.75	0.86
25	A"	612	590	12.12	0.38	0.75	0.86
26	A"	258	248	14.17	1.72	0.75	0.86
27	A"	161	155	2.25	1.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17470.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16826.0 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 B3PW91/6-311G**

A	B	C
0.27527	0.06852	0.05487

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.271
C2	1.080	-1.605
C3	-0.246	-1.930
C4	0.000	0.287
C5	-0.949	-0.699
C6	-0.082	1.739
O7	-1.125	2.353
H8	1.983	-2.194
H9	-0.660	-2.926
H10	-2.016	-0.537
H11	0.904	2.249

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3449	2.2323	1.3665	2.2379	2.4095	3.5371	2.0595	3.2697	3.2739	2.5425
C2	1.3449		1.3647	2.1786	2.2218	3.5399	4.5303	1.0785	2.1845	3.2744	3.8576
C3	2.2323	1.3647		2.2309	1.4177	3.6724	4.3718	2.2442	1.0790	2.2524	4.3337
C4	1.3665	2.1786	2.2309		1.3688	1.4538	2.3519	3.1765	3.2808	2.1776	2.1594
C5	2.2379	2.2218	1.4177	1.3688		2.5872	3.0565	3.2912	2.2461	1.0789	3.4814
C6	2.4095	3.5399	3.6724	1.4538	2.5872		1.2102	4.4424	4.7008	2.9859	1.1100
O7	3.5371	4.5303	4.3718	2.3519	3.0565	1.2102		5.5077	5.2994	3.0233	2.0317
H8	2.0595	1.0785	2.2442	3.1765	3.2912	4.4424	5.5077		2.7422	4.3284	4.5721
H9	3.2697	2.1845	1.0790	3.2808	2.2461	4.7008	5.2994	2.7422		2.7474	5.4060
H10	3.2739	3.2744	2.2524	2.1776	1.0789	2.9859	3.0233	4.3284	2.7474		4.0349
H11	2.5425	3.8576	4.3337	2.1594	3.4814	1.1100	2.0317	4.5721	5.4060	4.0349

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	115.959
O1	C4	C5	109.802	O1	C4	C6	117.345
C2	O1	C4	106.929	C2	C3	C5	105.963
C2	C3	H9	126.341	C3	C2	H8	133.098
C3	C5	C4	106.363	C3	C5	H10	128.385
C4	C5	H10	125.252	C4	C6	O7	123.721
C4	C6	H11	114.089	C5	C3	H9	127.696
C5	C4	C6	132.852	O7	C6	H11	122.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.243
2	C	0.086
3	C	-0.177
4	C	0.078
5	C	-0.099
6	C	0.185
7	O	-0.302
8	H	0.130
9	H	0.123
10	H	0.128
11	H	0.091

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

	x	y	z	Total
	1.495	-3.243	0.000	3.571
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.296	3.840	0.000
y	3.840	-39.620	0.000
z	0.000	0.000	-40.939

Traceless
	x	y	z
x	1.984	3.840	0.000
y	3.840	-0.003	0.000
z	0.000	0.000	-1.981

Polar
3z²-r²	-3.962
x²-y²	1.324
xy	3.840
xz	0.000
yz	0.000

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

	x	y	z
x	8.985	-1.104	0.000
y	-1.104	12.540	0.000
z	0.000	0.000	4.041

<r²> (average value of r²) Å²

<r²>	192.327
(<r²>)^1/2	13.868

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)