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 B2PLYP/6-31G

	hartrees
Energy at 0K	-342.788392
Energy at 298.15K	-342.793195
HF Energy	-342.548163
Nuclear repulsion energy	267.809901

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 B2PLYP/6-31G

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'	3351	3351	0.06	122.59	0.17	0.28
2	A'	3312	3312	0.75	81.74	0.28	0.43
3	A'	3295	3295	1.42	67.11	0.67	0.80
4	A'	3000	3000	100.54	133.02	0.30	0.46
5	A'	1673	1673	209.69	151.84	0.33	0.49
6	A'	1593	1593	9.22	2.09	0.19	0.33
7	A'	1504	1504	47.50	108.66	0.38	0.55
8	A'	1436	1436	30.48	45.93	0.27	0.43
9	A'	1407	1407	2.16	12.09	0.26	0.41
10	A'	1292	1292	34.37	4.68	0.67	0.80
11	A'	1269	1269	1.51	5.70	0.56	0.72
12	A'	1179	1179	5.27	10.34	0.16	0.28
13	A'	1079	1079	16.94	7.50	0.75	0.86
14	A'	1063	1063	19.27	3.85	0.29	0.45
15	A'	918	918	14.98	8.87	0.15	0.27
16	A'	907	907	14.85	8.16	0.59	0.74
17	A'	755	755	61.48	2.60	0.58	0.74
18	A'	504	504	1.44	9.69	0.34	0.51
19	A'	206	206	4.66	1.51	0.66	0.79
20	A"	1012	1012	0.39	6.98	0.75	0.86
21	A"	885	885	0.00	1.77	0.75	0.86
22	A"	840	840	11.86	0.22	0.75	0.86
23	A"	772	772	68.34	0.52	0.75	0.86
24	A"	635	635	2.50	2.65	0.75	0.86
25	A"	604	604	7.41	0.36	0.75	0.86
26	A"	284	284	14.20	0.96	0.75	0.86
27	A"	135	135	1.44	1.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17454.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17454.6 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 B2PLYP/6-31G

A	B	C
0.26510	0.06811	0.05419

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.523	-0.915
C2	-0.567	-1.781
C3	-1.740	-1.066
C4	0.000	0.389
C5	-1.380	0.322
C6	0.905	1.522
O7	2.154	1.456
H8	-0.328	-2.831
H9	-2.737	-1.476
H10	-2.054	1.165
H11	0.392	2.498

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3921	2.2679	1.4054	2.2697	2.4671	2.8779	2.0959	3.3081	3.3122	3.4160
C2	1.3921		1.3740	2.2435	2.2553	3.6167	4.2288	1.0759	2.1918	3.3010	4.3858
C3	2.2679	1.3740		2.2684	1.4343	3.7009	4.6391	2.2597	1.0784	2.2535	4.1532
C4	1.4054	2.2435	2.2684		1.3814	1.4502	2.4034	3.2365	3.3125	2.1959	2.1451
C5	2.2697	2.2553	1.4343	1.3814		2.5810	3.7109	3.3235	2.2533	1.0797	2.8060
C6	2.4671	3.6167	3.7009	1.4502	2.5810		1.2501	4.5241	4.7180	2.9811	1.1030
O7	2.8779	4.2288	4.6391	2.4034	3.7109	1.2501		4.9532	5.7026	4.2180	2.0470
H8	2.0959	1.0759	2.2597	3.2365	3.3235	4.5241	4.9532		2.7636	4.3528	5.3772
H9	3.3081	2.1918	1.0784	3.3125	2.2533	4.7180	5.7026	2.7636		2.7285	5.0585
H10	3.3122	3.3010	2.2535	2.1959	1.0797	2.9811	4.2180	4.3528	2.7285		2.7858
H11	3.4160	4.3858	4.1532	2.1451	2.8060	1.1030	2.0470	5.3772	5.0585	2.7858

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.143	O1	C2	H8	115.667
O1	C4	C5	109.062	O1	C4	C6	119.520
C2	O1	C4	106.638	C2	C3	C5	106.831
C2	C3	H9	126.267	C3	C2	H8	134.189
C3	C5	C4	107.326	C3	C5	H10	126.796
C4	C5	H10	125.878	C4	C6	O7	125.605
C4	C6	H11	113.621	C5	C3	H9	126.902
C5	C4	C6	131.417	O7	C6	H11	120.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.493
2	C	0.128
3	C	-0.204
4	C	0.202
5	C	-0.127
6	C	0.196
7	O	-0.390
8	H	0.198
9	H	0.177
10	H	0.184
11	H	0.128

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

	x	y	z	Total
	-4.597	-0.987	0.000	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.177	-2.607	0.004
y	-2.607	-33.799	0.000
z	0.004	0.000	-41.201

Traceless
	x	y	z
x	-7.677	-2.607	0.004
y	-2.607	9.390	0.000
z	0.004	0.000	-1.713

Polar
3z²-r²	-3.426
x²-y²	-11.378
xy	-2.607
xz	0.004
yz	0.000

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

	x	y	z
x	10.586	1.873	-0.000
y	1.873	10.055	-0.000
z	-0.000	-0.000	2.918

<r²> (average value of r²) Å²

<r²>	195.468
(<r²>)^1/2	13.981

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-342.791556
Energy at 298.15K	-342.796345
HF Energy	-342.551858
Nuclear repulsion energy	267.084251

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 B2PLYP/6-31G

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'	3350	3350	0.01	127.80	0.17	0.29
2	A'	3318	3318	0.95	57.13	0.19	0.32
3	A'	3303	3303	1.18	77.51	0.71	0.83
4	A'	3044	3044	81.45	132.04	0.30	0.46
5	A'	1650	1650	172.92	108.83	0.35	0.52
6	A'	1621	1621	47.03	33.71	0.33	0.50
7	A'	1505	1505	88.46	189.01	0.33	0.50
8	A'	1437	1437	8.15	6.37	0.13	0.24
9	A'	1403	1403	16.52	24.06	0.45	0.62
10	A'	1291	1291	27.00	4.09	0.75	0.86
11	A'	1217	1217	7.83	0.73	0.73	0.85
12	A'	1178	1178	4.56	14.62	0.15	0.25
13	A'	1076	1076	15.46	8.85	0.75	0.85
14	A'	1053	1053	23.45	2.20	0.38	0.55
15	A'	941	941	9.74	9.23	0.14	0.25
16	A'	908	908	5.37	6.84	0.75	0.86
17	A'	760	760	71.75	2.63	0.71	0.83
18	A'	490	490	1.79	8.94	0.37	0.54
19	A'	204	204	7.68	0.47	0.54	0.70
20	A"	1013	1013	0.26	7.50	0.75	0.86
21	A"	893	893	0.17	1.99	0.75	0.86
22	A"	850	850	13.95	0.46	0.75	0.86
23	A"	769	769	63.88	0.56	0.75	0.86
24	A"	625	625	1.73	0.93	0.75	0.86
25	A"	605	605	11.49	0.82	0.75	0.86
26	A"	258	258	17.47	2.19	0.75	0.86
27	A"	155	155	3.82	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17457.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17457.4 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 B2PLYP/6-31G

A	B	C
0.26800	0.06639	0.05321

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.269	-0.312
C2	1.043	-1.686
C3	-0.308	-1.940
C4	0.000	0.304
C5	-0.976	-0.670
C6	-0.022	1.754
O7	-1.080	2.424
H8	1.922	-2.306
H9	-0.772	-2.913
H10	-2.039	-0.488
H11	0.965	2.239

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3926	2.2660	1.4104	2.2728	2.4359	3.6065	2.0982	3.3060	3.3124	2.5687
C2	1.3926		1.3746	2.2472	2.2601	3.6012	4.6268	1.0759	2.1906	3.3068	3.9257
C3	2.2660	1.3746		2.2648	1.4343	3.7044	4.4317	2.2606	1.0785	2.2591	4.3678
C4	1.4104	2.2472	2.2648		1.3791	1.4497	2.3796	3.2416	3.3087	2.1877	2.1617
C5	2.2728	2.2601	1.4343	1.3791		2.6049	3.0963	3.3281	2.2523	1.0788	3.4969
C6	2.4359	3.6012	3.7044	1.4497	2.6049		1.2532	4.5012	4.7269	3.0158	1.0996
O7	3.6065	4.6268	4.4317	2.3796	3.0963	1.2532		5.6029	5.3465	3.0660	2.0540
H8	2.0982	1.0759	2.2606	3.2416	3.3281	4.5012	5.6029		2.7621	4.3588	4.6442
H9	3.3060	2.1906	1.0785	3.3087	2.2523	4.7269	5.3465	2.7621		2.7363	5.4367
H10	3.3124	3.3068	2.2591	2.1877	1.0788	3.0158	3.0660	4.3588	2.7363		4.0570
H11	2.5687	3.9257	4.3678	2.1617	3.4969	1.0996	2.0540	4.6442	5.4367	4.0570

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	109.942	O1	C2	H8	115.824
O1	C4	C5	109.132	O1	C4	C6	116.780
C2	O1	C4	106.586	C2	C3	C5	107.130
C2	C3	H9	126.085	C3	C2	H8	134.233
C3	C5	C4	107.211	C3	C5	H10	127.467
C4	C5	H10	125.323	C4	C6	O7	123.218
C4	C6	H11	115.294	C5	C3	H9	126.785
C5	C4	C6	134.088	O7	C6	H11	121.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.518
2	C	0.127
3	C	-0.205
4	C	0.188
5	C	-0.105
6	C	0.200
7	O	-0.402
8	H	0.196
9	H	0.177
10	H	0.198
11	H	0.144

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

	x	y	z	Total
	1.152	-3.591	0.000	3.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.741	4.265	0.001
y	4.265	-40.459	0.003
z	0.001	0.003	-41.163

Traceless
	x	y	z
x	1.070	4.265	0.001
y	4.265	-0.007	0.003
z	0.001	0.003	-1.062

Polar
3z²-r²	-2.125
x²-y²	0.718
xy	4.265
xz	0.001
yz	0.003

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

	x	y	z
x	8.545	-1.139	0.000
y	-1.139	12.003	-0.000
z	0.000	-0.000	2.908

<r²> (average value of r²) Å²

<r²>	197.867
(<r²>)^1/2	14.067

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)