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 LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-341.532811
Energy at 298.15K	-341.537588
Nuclear repulsion energy	273.138476

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3168	0.80
2	A'	3201	3150	1.71
3	A'	3194	3143	0.32
4	A'	2787	2742	105.15
5	A'	1786	1758	270.08
6	A'	1587	1562	9.76
7	A'	1493	1469	44.24
8	A'	1418	1395	29.17
9	A'	1351	1329	2.80
10	A'	1318	1297	26.77
11	A'	1241	1221	3.09
12	A'	1185	1166	3.39
13	A'	1090	1073	13.70
14	A'	1013	997	41.40
15	A'	944	929	13.80
16	A'	880	866	9.54
17	A'	763	751	50.53
18	A'	496	488	1.12
19	A'	185	183	5.08
20	A"	982	966	0.02
21	A"	850	836	1.24
22	A"	799	786	4.90
23	A"	758	745	52.40
24	A"	664	653	0.47
25	A"	602	592	6.55
26	A"	301	296	8.79
27	A"	138	135	0.91

Unscaled Zero Point Vibrational Energy (zpe) 17122.6 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 16848.6 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 LSDA/6-31G(2df,p)

A	B	C
0.27442	0.07106	0.05644

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.512	-0.883
C2	-0.519	-1.731
C3	-1.709	-1.060
C4	0.000	0.368
C5	-1.371	0.307
C6	0.892	1.494
O7	2.102	1.432
H8	-0.262	-2.789
H9	-2.702	-1.504
H10	-2.043	1.164
H11	0.335	2.473

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3347	2.2285	1.3519	2.2284	2.4073	2.8086	2.0566	3.2735	3.2744	3.3610
C2	1.3347		1.3666	2.1618	2.2095	3.5198	4.1076	1.0884	2.1948	3.2719	4.2897
C3	2.2285	1.3666		2.2270	1.4085	3.6452	4.5535	2.2546	1.0874	2.2490	4.0817
C4	1.3519	2.1618	2.2270		1.3725	1.4366	2.3560	3.1672	3.2868	2.1927	2.1318
C5	2.2284	2.2095	1.4085	1.3725		2.5553	3.6506	3.2888	2.2477	1.0887	2.7570
C6	2.4073	3.5198	3.6452	1.4366	2.5553		1.2114	4.4351	4.6800	2.9534	1.1264
O7	2.8086	4.1076	4.5535	2.3560	3.6506	1.2114		4.8376	5.6299	4.1534	2.0504
H8	2.0566	1.0884	2.2546	3.1672	3.2888	4.4351	4.8376		2.7573	4.3355	5.2953
H9	3.2735	2.1948	1.0874	3.2868	2.2477	4.6800	5.6299	2.7573		2.7484	5.0040
H10	3.2744	3.2719	2.2490	2.1927	1.0887	2.9534	4.1534	4.3355	2.7484		2.7144
H11	3.3610	4.2897	4.0817	2.1318	2.7570	1.1264	2.0504	5.2953	5.0040	2.7144

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.169	O1	C2	H8	115.779
O1	C4	C5	109.754	O1	C4	C6	119.347
C2	O1	C4	107.155	C2	C3	C5	105.522
C2	C3	H9	126.485	C3	C2	H8	133.052
C3	C5	C4	106.400	C3	C5	H10	128.019
C4	C5	H10	125.581	C4	C6	O7	125.470
C4	C6	H11	111.990	C5	C3	H9	127.993
C5	C4	C6	130.899	O7	C6	H11	122.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.069
2	C	-0.061
3	C	-0.204
4	C	0.248
5	C	-0.260
6	C	-0.013
7	O	-0.236
8	H	0.180
9	H	0.160
10	H	0.163
11	H	0.092

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

	x	y	z	Total
	-3.765	-1.441	0.000	4.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.531	-2.848	0.000
y	-2.848	-33.752	0.000
z	0.000	0.000	-40.110

Traceless
	x	y	z
x	-5.600	-2.848	0.000
y	-2.848	7.568	0.000
z	0.000	0.000	-1.968

Polar
3z²-r²	-3.937
x²-y²	-8.779
xy	-2.848
xz	0.000
yz	0.000

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

	x	y	z
x	10.771	2.101	0.000
y	2.101	11.174	0.000
z	0.000	0.000	3.991

<r²> (average value of r²) Å²

<r²>	188.171
(<r²>)^1/2	13.718

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-341.534151
Energy at 298.15K	-341.538921
Nuclear repulsion energy	272.393133

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3169	1.19
2	A'	3210	3159	3.35
3	A'	3197	3145	0.41
4	A'	2805	2760	98.70
5	A'	1778	1750	231.55
6	A'	1597	1571	51.32
7	A'	1486	1462	87.03
8	A'	1423	1400	0.04
9	A'	1370	1348	12.89
10	A'	1260	1240	11.33
11	A'	1248	1228	5.45
12	A'	1175	1156	6.41
13	A'	1100	1082	24.03
14	A'	1004	988	43.86
15	A'	954	938	3.40
16	A'	879	865	5.01
17	A'	745	733	54.26
18	A'	498	490	1.03
19	A'	186	183	6.78
20	A"	996	980	0.00
21	A"	864	850	2.06
22	A"	807	794	9.86
23	A"	754	742	44.69
24	A"	653	643	0.43
25	A"	605	595	9.32
26	A"	263	259	9.24
27	A"	164	161	1.38

Unscaled Zero Point Vibrational Energy (zpe) 17120.4 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 16846.5 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 LSDA/6-31G(2df,p)

A	B	C
0.27532	0.06947	0.05548

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.241
C2	1.110	-1.569
C3	-0.211	-1.923
C4	0.000	0.290
C5	-0.933	-0.715
C6	-0.114	1.721
O7	-1.174	2.312
H8	2.034	-2.143
H9	-0.606	-2.936
H10	-2.010	-0.563
H11	0.879	2.252

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3350	2.2262	1.3558	2.2310	2.3883	3.5184	2.0584	3.2711	3.2731	2.5201
C2	1.3350		1.3678	2.1653	2.2142	3.5105	4.5028	1.0882	2.1943	3.2782	3.8279
C3	2.2262	1.3678		2.2231	1.4073	3.6456	4.3426	2.2564	1.0876	2.2552	4.3147
C4	1.3558	2.1653	2.2231		1.3710	1.4358	2.3376	3.1716	3.2829	2.1833	2.1495
C5	2.2310	2.2142	1.4073	1.3710		2.5700	3.0359	3.2931	2.2455	1.0879	3.4757
C6	2.3883	3.5105	3.6456	1.4358	2.5700		1.2134	4.4213	4.6837	2.9685	1.1250
O7	3.5184	4.5028	4.3426	2.3376	3.0359	1.2134		5.4898	5.2786	2.9934	2.0531
H8	2.0584	1.0882	2.2564	3.1716	3.2931	4.4213	5.4898		2.7572	4.3422	4.5444
H9	3.2711	2.1943	1.0876	3.2829	2.2455	4.6837	5.2786	2.7572		2.7578	5.3964
H10	3.2731	3.2782	2.2552	2.1833	1.0879	2.9685	2.9934	4.3422	2.7578		4.0328
H11	2.5201	3.8279	4.3147	2.1495	3.4757	1.1250	2.0531	4.5444	5.3964	4.0328

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.904	O1	C2	H8	115.930
O1	C4	C5	109.803	O1	C4	C6	117.606
C2	O1	C4	107.159	C2	C3	C5	105.847
C2	C3	H9	126.288	C3	C2	H8	133.167
C3	C5	C4	106.287	C3	C5	H10	128.881
C4	C5	H10	124.832	C4	C6	O7	123.651
C4	C6	H11	113.595	C5	C3	H9	127.864
C5	C4	C6	132.591	O7	C6	H11	122.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.078
2	C	-0.074
3	C	-0.197
4	C	0.245
5	C	-0.266
6	C	-0.012
7	O	-0.228
8	H	0.179
9	H	0.159
10	H	0.176
11	H	0.095

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

	x	y	z	Total
	1.531	-3.275	0.000	3.615
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.795	3.393	0.000
y	3.393	-39.184	0.000
z	0.000	0.000	-40.087

Traceless
	x	y	z
x	1.840	3.393	0.000
y	3.393	-0.242	0.000
z	0.000	0.000	-1.598

Polar
3z²-r²	-3.195
x²-y²	1.388
xy	3.393
xz	0.000
yz	0.000

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

	x	y	z
x	9.031	-1.219	0.000
y	-1.219	12.918	0.000
z	0.000	0.000	3.985

<r²> (average value of r²) Å²

<r²>	190.242
(<r²>)^1/2	13.793

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)