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	-343.292890
Energy at 298.15K	-343.297744
Nuclear repulsion energy	272.153430

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)
1	A'	3287	3165	0.85
2	A'	3266	3144	0.59
3	A'	3254	3132	1.91
4	A'	2906	2797	125.96
5	A'	1797	1730	339.79
6	A'	1617	1556	7.81
7	A'	1521	1464	49.86
8	A'	1444	1390	39.55
9	A'	1404	1352	0.04
10	A'	1308	1259	50.35
11	A'	1254	1207	1.42
12	A'	1204	1159	8.00
13	A'	1119	1078	11.80
14	A'	1048	1009	43.99
15	A'	955	920	18.39
16	A'	903	870	10.11
17	A'	770	741	68.00
18	A'	502	483	0.99
19	A'	200	192	5.40
20	A"	1010	972	0.02
21	A"	889	856	1.33
22	A"	838	807	6.93
23	A"	775	746	69.72
24	A"	661	637	0.86
25	A"	610	587	8.91
26	A"	296	285	13.33
27	A"	135	130	1.14

Unscaled Zero Point Vibrational Energy (zpe) 17486.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16833.9 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
0.27399	0.07011	0.05583

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	0.513	-0.896
C2	-0.531	-1.742
C3	-1.716	-1.067
C4	0.000	0.365
C5	-1.370	0.309
C6	0.900	1.506
O7	2.107	1.451
H8	-0.280	-2.792
H9	-2.705	-1.501
H10	-2.041	1.156
H11	0.362	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3436	2.2350	1.3613	2.2349	2.4330	2.8377	2.0549	3.2736	3.2757	3.3780
C2	1.3436		1.3639	2.1732	2.2160	3.5496	4.1423	1.0793	2.1871	3.2681	4.3144
C3	2.2350	1.3639		2.2348	1.4186	3.6692	4.5778	2.2446	1.0798	2.2467	4.1095
C4	1.3613	2.1732	2.2348		1.3708	1.4533	2.3707	3.1694	3.2858	2.1886	2.1444
C5	2.2349	2.2160	1.4186	1.3708		2.5663	3.6597	3.2868	2.2488	1.0808	2.7761
C6	2.4330	3.5496	3.6692	1.4533	2.5663		1.2080	4.4569	4.6943	2.9617	1.1118
O7	2.8377	4.1423	4.5778	2.3707	3.6597	1.2080		4.8685	5.6452	4.1582	2.0251
H8	2.0549	1.0793	2.2446	3.1694	3.2868	4.4569	4.8685		2.7472	4.3230	5.3096
H9	3.2736	2.1871	1.0798	3.2858	2.2488	4.6943	5.6452	2.7472		2.7388	5.0240
H10	3.2757	3.2681	2.2467	2.1886	1.0808	2.9617	4.1582	4.3230	2.7388		2.7425
H11	3.3780	4.3144	4.1095	2.1444	2.7761	1.1118	2.0251	5.3096	5.0240	2.7425

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.270	O1	C2	H8	115.586
O1	C4	C5	109.772	O1	C4	C6	119.594
C2	O1	C4	106.920	C2	C3	C5	105.562
C2	C3	H9	126.616	C3	C2	H8	133.144
C3	C5	C4	106.475	C3	C5	H10	127.505
C4	C5	H10	126.020	C4	C6	O7	125.695
C4	C6	H11	112.756	C5	C3	H9	127.822
C5	C4	C6	130.634	O7	C6	H11	121.549

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.219
2	C	-0.017
3	C	-0.276
4	C	0.142
5	C	-0.250
6	C	0.069
7	O	-0.296
8	H	0.232
9	H	0.222
10	H	0.228
11	H	0.165

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

	x	y	z	Total
	-3.980	-1.224	0.000	4.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.439	-2.972	0.000
y	-2.972	-33.471	0.000
z	0.000	0.000	-41.120

Traceless
	x	y	z
x	-6.144	-2.972	0.000
y	-2.972	8.808	0.000
z	0.000	0.000	-2.665

Polar
3z²-r²	-5.330
x²-y²	-9.968
xy	-2.972
xz	0.000
yz	0.000

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

	x	y	z
x	10.745	1.946	0.000
y	1.946	10.664	0.000
z	0.000	0.000	3.992

<r²> (average value of r²) Å²

<r²>	190.182
(<r²>)^1/2	13.791

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-343.294612
Energy at 298.15K	-343.299458
Nuclear repulsion energy	271.363261

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)
1	A'	3287	3165	0.98
2	A'	3275	3153	0.02
3	A'	3258	3137	1.48
4	A'	2927	2818	117.13
5	A'	1791	1724	281.99
6	A'	1624	1563	57.07
7	A'	1511	1454	117.02
8	A'	1456	1401	2.67
9	A'	1408	1355	13.93
10	A'	1275	1227	28.78
11	A'	1242	1196	2.13
12	A'	1192	1147	14.88
13	A'	1124	1082	25.62
14	A'	1043	1004	40.92
15	A'	970	933	6.28
16	A'	903	870	7.12
17	A'	760	732	74.80
18	A'	499	481	0.99
19	A'	204	197	6.90
20	A"	1018	980	0.02
21	A"	899	866	2.02
22	A"	845	814	8.89
23	A"	773	744	64.03
24	A"	651	626	0.56
25	A"	612	589	12.57
26	A"	256	247	14.29
27	A"	161	155	2.14

Unscaled Zero Point Vibrational Energy (zpe) 17481.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 16829.3 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	0.06849	0.05485

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	1.249	-0.269
C2	1.083	-1.603
C3	-0.242	-1.931
C4	0.000	0.287
C5	-0.947	-0.701
C6	-0.087	1.738
O7	-1.130	2.351
H8	1.990	-2.188
H9	-0.655	-2.929
H10	-2.015	-0.541
H11	0.896	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3445	2.2329	1.3668	2.2379	2.4106	3.5387	2.0570	3.2714	3.2750	2.5481
C2	1.3445		1.3647	2.1782	2.2210	3.5397	4.5310	1.0792	2.1860	3.2745	3.8623
C3	2.2329	1.3647		2.2315	1.4177	3.6724	4.3732	2.2464	1.0800	2.2528	4.3378
C4	1.3668	2.1782	2.2315		1.3688	1.4534	2.3530	3.1755	3.2822	2.1785	2.1619
C5	2.2379	2.2210	1.4177	1.3688		2.5862	3.0575	3.2915	2.2469	1.0798	3.4832
C6	2.4106	3.5397	3.6724	1.4534	2.5862		1.2101	4.4411	4.7014	2.9852	1.1103
O7	3.5387	4.5310	4.3732	2.3530	3.0575	1.2101		5.5075	5.3012	3.0243	2.0283
H8	2.0570	1.0792	2.2464	3.1755	3.2915	4.4411	5.5075		2.7468	4.3298	4.5752
H9	3.2714	2.1860	1.0800	3.2822	2.2469	4.7014	5.3012	2.7468		2.7478	5.4108
H10	3.2750	3.2745	2.2528	2.1785	1.0798	2.9852	3.0243	4.3298	2.7478		4.0359
H11	2.5481	3.8623	4.3378	2.1619	3.4832	1.1103	2.0283	4.5752	5.4108	4.0359

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.011	O1	C2	H8	115.714
O1	C4	C5	109.780	O1	C4	C6	117.432
C2	O1	C4	106.904	C2	C3	C5	105.903
C2	C3	H9	126.410	C3	C2	H8	133.276
C3	C5	C4	106.403	C3	C5	H10	128.336
C4	C5	H10	125.262	C4	C6	O7	123.866
C4	C6	H11	114.310	C5	C3	H9	127.687
C5	C4	C6	132.788	O7	C6	H11	121.824

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.242
2	C	-0.020
3	C	-0.273
4	C	0.134
5	C	-0.214
6	C	0.054
7	O	-0.303
8	H	0.231
9	H	0.222
10	H	0.233
11	H	0.177

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

	x	y	z	Total
	1.502	-3.276	0.000	3.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.222	3.851	0.000
y	3.851	-39.538	0.000
z	0.000	0.000	-41.089

Traceless
	x	y	z
x	2.092	3.851	0.000
y	3.851	0.117	0.000
z	0.000	0.000	-2.209

Polar
3z²-r²	-4.417
x²-y²	1.317
xy	3.851
xz	0.000
yz	0.000

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

	x	y	z
x	8.929	-1.110	0.000
y	-1.110	12.473	0.000
z	0.000	0.000	3.968

<r²> (average value of r²) Å²

<r²>	192.394
(<r²>)^1/2	13.871

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)