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

	hartrees
Energy at 0K	-343.275017
Energy at 298.15K	-343.279713
HF Energy	-343.275017
Nuclear repulsion energy	269.350492

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

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'	3203	3186	0.57	165.54	0.12	0.22
2	A'	3185	3167	0.55	50.45	0.42	0.59
3	A'	3174	3157	1.56	89.35	0.71	0.83
4	A'	2772	2757	125.01	126.03	0.33	0.50
5	A'	1703	1694	267.07	101.71	0.31	0.48
6	A'	1538	1529	6.91	2.36	0.57	0.73
7	A'	1453	1445	35.59	57.72	0.35	0.51
8	A'	1379	1371	36.75	43.60	0.35	0.52
9	A'	1361	1353	0.11	13.36	0.14	0.25
10	A'	1237	1230	41.38	5.94	0.49	0.66
11	A'	1202	1196	1.11	6.99	0.36	0.53
12	A'	1149	1143	3.14	3.78	0.19	0.32
13	A'	1071	1065	7.18	10.05	0.23	0.37
14	A'	1020	1014	36.78	2.27	0.48	0.65
15	A'	906	901	16.76	9.07	0.12	0.21
16	A'	873	868	8.38	5.90	0.75	0.85
17	A'	743	738	54.65	2.52	0.47	0.64
18	A'	486	484	0.58	9.59	0.30	0.46
19	A'	194	193	4.38	0.85	0.66	0.79
20	A"	977	972	0.05	4.67	0.75	0.86
21	A"	834	830	1.34	1.06	0.75	0.86
22	A"	789	785	9.45	0.52	0.75	0.86
23	A"	752	748	39.63	0.49	0.75	0.86
24	A"	636	633	0.50	2.59	0.75	0.86
25	A"	589	585	5.32	0.25	0.75	0.86
26	A"	291	289	7.96	0.47	0.75	0.86
27	A"	136	135	1.02	1.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16825.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16732.7 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 BLYP/6-31G(2df,p)

A	B	C
0.26807	0.06876	0.05472

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.520	-0.907
C2	-0.542	-1.761
C3	-1.734	-1.072
C4	0.000	0.376
C5	-1.384	0.312
C6	0.910	1.516
O7	2.133	1.462
H8	-0.290	-2.816
H9	-2.729	-1.505
H10	-2.058	1.164
H11	0.355	2.492

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3627	2.2606	1.3842	2.2614	2.4543	2.8655	2.0741	3.3039	3.3068	3.4028
C2	1.3627		1.3774	2.2042	2.2379	3.5842	4.1879	1.0848	2.2024	3.2944	4.3463
C3	2.2606	1.3774		2.2591	1.4279	3.7000	4.6231	2.2644	1.0849	2.2591	4.1311
C4	1.3842	2.2042	2.2591		1.3857	1.4589	2.3933	3.2050	3.3143	2.2036	2.1457
C5	2.2614	2.2379	1.4279	1.3857		2.5907	3.7000	3.3142	2.2607	1.0858	2.7885
C6	2.4543	3.5842	3.7000	1.4589	2.5907		1.2240	4.4955	4.7295	2.9884	1.1223
O7	2.8655	4.1879	4.6231	2.3933	3.7000	1.2240		4.9165	5.6954	4.2010	2.0543
H8	2.0741	1.0848	2.2644	3.2050	3.3142	4.4955	4.9165		2.7690	4.3549	5.3471
H9	3.3039	2.2024	1.0849	3.3143	2.2607	4.7295	5.6954	2.7690		2.7519	5.0484
H10	3.3068	3.2944	2.2591	2.2036	1.0858	2.9884	4.2010	4.3549	2.7519		2.7542
H11	3.4028	4.3463	4.1311	2.1457	2.7885	1.1223	2.0543	5.3471	5.0484	2.7542

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.180	O1	C2	H8	115.404
O1	C4	C5	109.458	O1	C4	C6	119.341
C2	O1	C4	106.726	C2	C3	C5	105.823
C2	C3	H9	126.467	C3	C2	H8	133.416
C3	C5	C4	106.814	C3	C5	H10	127.466
C4	C5	H10	125.721	C4	C6	O7	126.037
C4	C6	H11	111.801	C5	C3	H9	127.710
C5	C4	C6	131.202	O7	C6	H11	122.162

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.108
2	C	0.002
3	C	-0.142
4	C	0.276
5	C	-0.214
6	C	0.033
7	O	-0.245
8	H	0.130
9	H	0.104
10	H	0.107
11	H	0.056

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

	x	y	z	Total
	-3.777	-1.375	0.000	4.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.037	-2.813	0.000
y	-2.813	-34.310	0.000
z	0.000	0.000	-40.036

Traceless
	x	y	z
x	-5.864	-2.813	0.000
y	-2.813	7.226	0.000
z	0.000	0.000	-1.362

Polar
3z²-r²	-2.725
x²-y²	-8.727
xy	-2.813
xz	0.000
yz	0.000

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

	x	y	z
x	11.052	2.221	0.000
y	2.221	11.387	0.000
z	0.000	0.000	3.990

<r²> (average value of r²) Å²

<r²>	193.314
(<r²>)^1/2	13.904

Conformer 2 (OCCO trans)

Jump to S1C1

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

	hartrees
Energy at 0K	-343.276474
Energy at 298.15K	-343.281164
HF Energy	-343.276474
Nuclear repulsion energy	268.625838

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

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'	3204	3186	0.67	178.22	0.12	0.21
2	A'	3194	3177	0.00	23.95	0.62	0.76
3	A'	3178	3160	1.35	95.15	0.72	0.84
4	A'	2796	2781	118.50	136.55	0.34	0.51
5	A'	1696	1687	214.87	80.94	0.34	0.51
6	A'	1542	1534	49.61	10.13	0.34	0.51
7	A'	1440	1432	99.52	112.97	0.30	0.46
8	A'	1402	1394	1.11	3.53	0.51	0.68
9	A'	1357	1350	12.83	30.78	0.43	0.60
10	A'	1227	1221	21.25	4.38	0.47	0.64
11	A'	1165	1159	3.31	1.47	0.62	0.76
12	A'	1145	1139	6.65	6.04	0.13	0.23
13	A'	1074	1068	18.79	12.39	0.22	0.37
14	A'	1011	1005	33.27	0.67	0.34	0.51
15	A'	923	918	6.15	9.63	0.14	0.25
16	A'	873	868	6.25	5.28	0.74	0.85
17	A'	737	733	62.14	3.58	0.53	0.69
18	A'	480	478	0.60	8.25	0.33	0.50
19	A'	197	196	5.77	0.18	0.34	0.51
20	A"	992	987	0.13	5.51	0.75	0.86
21	A"	851	846	2.29	1.31	0.75	0.86
22	A"	798	793	13.14	0.90	0.75	0.86
23	A"	744	740	33.70	0.39	0.75	0.86
24	A"	628	624	0.25	0.83	0.75	0.86
25	A"	591	587	7.60	0.62	0.75	0.86
26	A"	257	256	8.48	1.59	0.75	0.86
27	A"	159	158	1.72	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16829.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16737.2 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 BLYP/6-31G(2df,p)

A	B	C
0.26931	0.06720	0.05378

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.261	-0.287
C2	1.070	-1.636
C3	-0.274	-1.944
C4	0.000	0.295
C5	-0.966	-0.697
C6	-0.063	1.752
O7	-1.109	2.391
H8	1.974	-2.236
H9	-0.704	-2.940
H10	-2.037	-0.525
H11	0.943	2.245

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3631	2.2589	1.3890	2.2644	2.4307	3.5765	2.0757	3.3020	3.3067	2.5521
C2	1.3631		1.3784	2.2079	2.2422	3.5725	4.5794	1.0846	2.2017	3.2996	3.8839
C3	2.2589	1.3784		2.2556	1.4266	3.7017	4.4151	2.2661	1.0851	2.2631	4.3624
C4	1.3890	2.2079	2.2556		1.3840	1.4581	2.3717	3.2097	3.3107	2.1957	2.1664
C5	2.2644	2.2422	1.4266	1.3840		2.6094	3.0911	3.3182	2.2587	1.0847	3.5068
C6	2.4307	3.5725	3.7017	1.4581	2.6094		1.2264	4.4779	4.7354	3.0134	1.1204
O7	3.5765	4.5794	4.4151	2.3717	3.0911	1.2264		5.5605	5.3467	3.0604	2.0573
H8	2.0757	1.0846	2.2661	3.2097	3.3182	4.4779	5.5605		2.7686	4.3602	4.5988
H9	3.3020	2.2017	1.0851	3.3107	2.2587	4.7354	5.3467	2.7686		2.7581	5.4408
H10	3.3067	3.2996	2.2631	2.1957	1.0847	3.0134	3.0604	4.3602	2.7581		4.0687
H11	2.5521	3.8839	4.3624	2.1664	3.5068	1.1204	2.0573	4.5988	5.4408	4.0687

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.961	O1	C2	H8	115.521
O1	C4	C5	109.490	O1	C4	C6	117.226
C2	O1	C4	106.690	C2	C3	C5	106.127
C2	C3	H9	126.272	C3	C2	H8	133.518
C3	C5	C4	106.732	C3	C5	H10	128.111
C4	C5	H10	125.157	C4	C6	O7	123.904
C4	C6	H11	113.678	C5	C3	H9	127.601
C5	C4	C6	133.284	O7	C6	H11	122.418

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.117
2	C	-0.009
3	C	-0.136
4	C	0.274
5	C	-0.219
6	C	0.037
7	O	-0.240
8	H	0.129
9	H	0.103
10	H	0.120
11	H	0.058

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

	x	y	z	Total
	1.340	-3.296	0.000	3.558
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.172	3.419	0.000
y	3.419	-39.914	0.000
z	0.000	0.000	-40.013

Traceless
	x	y	z
x	1.791	3.419	0.000
y	3.419	-0.821	0.000
z	0.000	0.000	-0.970

Polar
3z²-r²	-1.940
x²-y²	1.742
xy	3.419
xz	0.000
yz	0.000

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

	x	y	z
x	9.101	-1.146	0.000
y	-1.146	13.335	0.000
z	0.000	0.000	3.985

<r²> (average value of r²) Å²

<r²>	195.475
(<r²>)^1/2	13.981

All results from a given calculation for C₅H₄O₂ (furfural)

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

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)