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*

	hartrees
Energy at 0K	-343.250156
Energy at 298.15K	-343.254809
HF Energy	-343.250156
Nuclear repulsion energy	268.674945

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*

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'	3214	3188	1.09	154.31	0.15	0.26
2	A'	3192	3166	1.40	72.89	0.29	0.44
3	A'	3180	3155	2.17	87.98	0.73	0.85
4	A'	2797	2774	136.64	134.41	0.33	0.50
5	A'	1701	1687	266.89	100.89	0.33	0.50
6	A'	1552	1539	5.50	1.51	0.66	0.80
7	A'	1464	1452	40.12	65.61	0.37	0.54
8	A'	1394	1383	32.68	37.29	0.41	0.58
9	A'	1368	1357	0.70	16.53	0.13	0.23
10	A'	1246	1236	44.93	6.49	0.47	0.64
11	A'	1215	1205	1.11	6.74	0.38	0.55
12	A'	1152	1143	3.92	3.84	0.21	0.34
13	A'	1077	1068	7.22	9.69	0.27	0.43
14	A'	1025	1017	35.48	2.49	0.45	0.62
15	A'	907	900	18.18	8.93	0.14	0.24
16	A'	871	864	8.44	6.53	0.75	0.86
17	A'	741	735	56.11	2.78	0.48	0.65
18	A'	485	481	0.69	9.74	0.33	0.50
19	A'	195	194	4.36	0.96	0.68	0.81
20	A"	966	958	0.03	6.39	0.75	0.86
21	A"	849	842	0.90	1.30	0.75	0.86
22	A"	793	787	9.90	0.80	0.75	0.86
23	A"	742	736	40.93	0.95	0.75	0.86
24	A"	629	624	0.92	3.16	0.75	0.86
25	A"	587	582	5.44	0.25	0.75	0.86
26	A"	286	284	8.31	0.66	0.75	0.86
27	A"	135	134	1.01	1.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16881.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 16744.4 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 BLYP/6-31G*

A	B	C
0.26635	0.06854	0.05451

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.518	-0.910
C2	-0.552	-1.761
C3	-1.743	-1.065
C4	0.000	0.379
C5	-1.387	0.320
C6	0.917	1.516
O7	2.147	1.447
H8	-0.305	-2.820
H9	-2.743	-1.493
H10	-2.061	1.175
H11	0.378	2.501

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3676	2.2670	1.3892	2.2680	2.4584	2.8648	2.0802	3.3135	3.3166	3.4133
C2	1.3676		1.3800	2.2102	2.2423	3.5915	4.1925	1.0871	2.2078	3.3012	4.3621
C3	2.2670	1.3800		2.2635	1.4294	3.7067	4.6306	2.2690	1.0880	2.2620	4.1488
C4	1.3892	2.2102	2.2635		1.3887	1.4609	2.3979	3.2135	3.3213	2.2095	2.1550
C5	2.2680	2.2423	1.4294	1.3887		2.5969	3.7098	3.3208	2.2638	1.0887	2.8061
C6	2.4584	3.5915	3.7067	1.4609	2.5969		1.2314	4.5050	4.7388	2.9981	1.1226
O7	2.8648	4.1925	4.6306	2.3979	3.7098	1.2314		4.9215	5.7062	4.2169	2.0587
H8	2.0802	1.0871	2.2690	3.2135	3.3208	4.5050	4.9215		2.7756	4.3636	5.3643
H9	3.3135	2.2078	1.0880	3.3213	2.2638	4.7388	5.7062	2.7756		2.7538	5.0690
H10	3.3166	3.3012	2.2620	2.2095	1.0887	2.9981	4.2169	4.3636	2.7538		2.7765
H11	3.4133	4.3621	4.1488	2.1550	2.8061	1.1226	2.0587	5.3643	5.0690	2.7765

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.189	O1	C2	H8	115.392
O1	C4	C5	109.462	O1	C4	C6	119.188
C2	O1	C4	106.589	C2	C3	C5	105.895
C2	C3	H9	126.496	C3	C2	H8	133.419
C3	C5	C4	106.865	C3	C5	H10	127.349
C4	C5	H10	125.786	C4	C6	O7	125.694
C4	C6	H11	112.394	C5	C3	H9	127.608
C5	C4	C6	131.350	O7	C6	H11	121.912

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.381
2	C	0.111
3	C	-0.142
4	C	0.309
5	C	-0.157
6	C	0.156
7	O	-0.384
8	H	0.146
9	H	0.128
10	H	0.132
11	H	0.083

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

	x	y	z	Total
	-3.915	-1.343	0.000	4.139
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.170	-2.734	0.000
y	-2.734	-34.056	0.000
z	0.000	0.000	-40.272

Traceless
	x	y	z
x	-6.005	-2.734	0.000
y	-2.734	7.665	0.000
z	0.000	0.000	-1.659

Polar
3z²-r²	-3.319
x²-y²	-9.113
xy	-2.734
xz	0.000
yz	0.000

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

	x	y	z
x	10.923	2.185	0.000
y	2.185	11.014	0.000
z	0.000	0.000	3.330

<r²> (average value of r²) Å²

<r²>	194.025
(<r²>)^1/2	13.929

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-343.251803
Energy at 298.15K	-343.256444
HF Energy	-343.251803
Nuclear repulsion energy	267.903003

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*

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'	3214	3188	1.24	168.04	0.15	0.26
2	A'	3203	3177	0.10	38.11	0.33	0.49
3	A'	3184	3159	2.17	100.81	0.66	0.80
4	A'	2825	2802	129.30	145.20	0.34	0.51
5	A'	1695	1681	211.96	77.86	0.36	0.53
6	A'	1557	1545	50.31	8.99	0.36	0.53
7	A'	1453	1442	104.39	122.06	0.33	0.49
8	A'	1411	1400	1.11	4.34	0.53	0.70
9	A'	1372	1360	13.28	29.30	0.42	0.59
10	A'	1239	1229	24.82	4.10	0.48	0.65
11	A'	1170	1161	3.85	1.55	0.60	0.75
12	A'	1147	1138	7.75	5.75	0.14	0.25
13	A'	1079	1071	18.36	12.04	0.26	0.41
14	A'	1016	1008	32.68	0.76	0.30	0.47
15	A'	924	916	6.77	9.53	0.16	0.27
16	A'	870	863	6.37	6.04	0.73	0.85
17	A'	735	729	62.97	3.77	0.52	0.68
18	A'	479	475	0.77	8.36	0.37	0.54
19	A'	198	197	5.86	0.24	0.42	0.59
20	A"	976	968	0.19	7.50	0.75	0.86
21	A"	860	853	1.37	1.63	0.75	0.86
22	A"	800	794	11.78	1.28	0.75	0.86
23	A"	736	730	37.08	0.84	0.75	0.86
24	A"	619	614	0.67	1.32	0.75	0.86
25	A"	588	583	7.95	0.62	0.75	0.86
26	A"	252	250	9.43	1.79	0.75	0.86
27	A"	157	156	1.84	1.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16880.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 16743.8 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*

A	B	C
0.26749	0.06694	0.05354

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.270	-0.278
C2	1.084	-1.634
C3	-0.261	-1.948
C4	0.000	0.297
C5	-0.961	-0.703
C6	-0.074	1.756
O7	-1.136	2.384
H8	1.992	-2.231
H9	-0.688	-2.949
H10	-2.036	-0.539
H11	0.923	2.267

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3683	2.2654	1.3946	2.2713	2.4382	3.5887	2.0821	3.3117	3.3165	2.5685
C2	1.3683		1.3810	2.2145	2.2468	3.5819	4.5906	1.0870	2.2068	3.3067	3.9038
C3	2.2654	1.3810		2.2601	1.4283	3.7082	4.4197	2.2706	1.0882	2.2667	4.3775
C4	1.3946	2.2145	2.2601		1.3869	1.4604	2.3762	3.2189	3.3179	2.2006	2.1750
C5	2.2713	2.2468	1.4283	1.3869		2.6136	3.0923	3.3250	2.2619	1.0876	3.5167
C6	2.4382	3.5819	3.7082	1.4604	2.6136		1.2337	4.4906	4.7441	3.0184	1.1204
O7	3.5887	4.5906	4.4197	2.3762	3.0923	1.2337		5.5756	5.3516	3.0582	2.0619
H8	2.0821	1.0870	2.2706	3.2189	3.3250	4.4906	5.5756		2.7749	4.3693	4.6232
H9	3.3117	2.2068	1.0882	3.3179	2.2619	4.7441	5.3516	2.7749		2.7612	5.4584
H10	3.3165	3.3067	2.2667	2.2006	1.0876	3.0184	3.0582	4.3693	2.7612		4.0770
H11	2.5685	3.9038	4.3775	2.1750	3.5167	1.1204	2.0619	4.6232	5.4584	4.0770

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.970	O1	C2	H8	115.516
O1	C4	C5	109.483	O1	C4	C6	117.281
C2	O1	C4	106.543	C2	C3	C5	106.209
C2	C3	H9	126.290	C3	C2	H8	133.515
C3	C5	C4	106.795	C3	C5	H10	128.062
C4	C5	H10	125.142	C4	C6	O7	123.553
C4	C6	H11	114.220	C5	C3	H9	127.501
C5	C4	C6	133.236	O7	C6	H11	122.227

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.399
2	C	0.106
3	C	-0.141
4	C	0.302
5	C	-0.142
6	C	0.155
7	O	-0.388
8	H	0.145
9	H	0.128
10	H	0.143
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
	1.353	-3.375	0.000	3.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.281	3.516	0.000
y	3.516	-39.769	0.000
z	0.000	0.000	-40.241

Traceless
	x	y	z
x	1.724	3.516	0.000
y	3.516	-0.508	0.000
z	0.000	0.000	-1.216

Polar
3z²-r²	-2.433
x²-y²	1.488
xy	3.516
xz	0.000
yz	0.000

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

	x	y	z
x	8.917	-1.216	0.000
y	-1.216	13.010	0.000
z	0.000	0.000	3.330

<r²> (average value of r²) Å²

<r²>	196.298
(<r²>)^1/2	14.011

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)