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 PBE1PBE/6-311G*

	hartrees
Energy at 0K	-343.039380
Energy at 298.15K	-343.044261
HF Energy	-343.039380
Nuclear repulsion energy	272.638166

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 PBE1PBE/6-311G*

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'	3303	3166	0.64	142.14	0.15	0.26
2	A'	3281	3145	0.34	54.91	0.36	0.53
3	A'	3269	3134	1.75	79.85	0.71	0.83
4	A'	2928	2806	122.26	143.40	0.32	0.49
5	A'	1820	1744	343.59	128.22	0.34	0.51
6	A'	1633	1565	8.41	10.05	0.44	0.61
7	A'	1534	1470	51.08	98.10	0.31	0.47
8	A'	1456	1395	40.84	40.61	0.41	0.58
9	A'	1409	1350	0.27	14.14	0.11	0.20
10	A'	1325	1270	48.10	6.89	0.40	0.58
11	A'	1261	1209	2.20	9.81	0.43	0.60
12	A'	1217	1166	8.24	3.51	0.12	0.22
13	A'	1127	1080	12.59	11.17	0.30	0.46
14	A'	1051	1008	44.84	4.22	0.34	0.51
15	A'	965	925	18.01	5.53	0.11	0.20
16	A'	907	870	10.45	7.34	0.73	0.85
17	A'	776	743	67.92	1.44	0.73	0.84
18	A'	505	484	1.09	7.65	0.32	0.48
19	A'	199	191	5.57	0.97	0.68	0.81
20	A"	1016	974	0.01	4.11	0.75	0.86
21	A"	894	857	1.44	1.06	0.75	0.86
22	A"	844	809	6.26	0.08	0.75	0.86
23	A"	780	747	70.41	0.08	0.75	0.86
24	A"	666	639	0.98	2.30	0.75	0.86
25	A"	613	588	8.99	0.17	0.75	0.86
26	A"	298	286	13.44	0.57	0.75	0.86
27	A"	137	131	1.15	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17606.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16875.3 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 PBE1PBE/6-311G*

A	B	C
0.27474	0.07042	0.05605

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.894
C2	-0.533	-1.737
C3	-1.716	-1.061
C4	0.000	0.364
C5	-1.368	0.313
C6	0.904	1.501
O7	2.108	1.439
H8	-0.284	-2.787
H9	-2.705	-1.494
H10	-2.035	1.163
H11	0.370	2.476

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3402	2.2315	1.3568	2.2312	2.4269	2.8280	2.0522	3.2698	3.2716	3.3725
C2	1.3402		1.3624	2.1671	2.2130	3.5418	4.1301	1.0792	2.1856	3.2654	4.3082
C3	2.2315	1.3624		2.2307	1.4176	3.6643	4.5687	2.2426	1.0796	2.2466	4.1066
C4	1.3568	2.1671	2.2307		1.3687	1.4522	2.3660	3.1633	3.2819	2.1866	2.1441
C5	2.2312	2.2130	1.4176	1.3687		2.5632	3.6533	3.2836	2.2483	1.0807	2.7747
C6	2.4269	3.5418	3.6643	1.4522	2.5632		1.2056	4.4488	4.6897	2.9585	1.1113
O7	2.8280	4.1301	4.5687	2.3660	3.6533	1.2056		4.8554	5.6363	4.1524	2.0231
H8	2.0522	1.0792	2.2426	3.1633	3.2836	4.4488	4.8554		2.7446	4.3203	5.3030
H9	3.2698	2.1856	1.0796	3.2819	2.2483	4.6897	5.6363	2.7446		2.7400	5.0220
H10	3.2716	3.2654	2.2466	2.1866	1.0807	2.9585	4.1524	4.3203	2.7400		2.7410
H11	3.3725	4.3082	4.1066	2.1441	2.7747	1.1113	2.0231	5.3030	5.0220	2.7410

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.313	O1	C2	H8	115.618
O1	C4	C5	109.898	O1	C4	C6	119.487
C2	O1	C4	106.934	C2	C3	C5	105.488
C2	C3	H9	126.628	C3	C2	H8	133.069
C3	C5	C4	106.367	C3	C5	H10	127.604
C4	C5	H10	126.030	C4	C6	O7	125.542
C4	C6	H11	112.846	C5	C3	H9	127.884
C5	C4	C6	130.615	O7	C6	H11	121.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.216
2	C	-0.020
3	C	-0.281
4	C	0.142
5	C	-0.255
6	C	0.067
7	O	-0.294
8	H	0.235
9	H	0.225
10	H	0.230
11	H	0.169

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

	x	y	z	Total
	-3.938	-1.185	0.000	4.112
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.454	-2.927	0.000
y	-2.927	-33.460	0.000
z	0.000	0.000	-41.208

Traceless
	x	y	z
x	-6.120	-2.927	0.000
y	-2.927	8.872	0.000
z	0.000	0.000	-2.751

Polar
3z²-r²	-5.503
x²-y²	-9.995
xy	-2.927
xz	0.000
yz	0.000

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

	x	y	z
x	10.682	1.892	0.000
y	1.892	10.546	0.000
z	0.000	0.000	3.986

<r²> (average value of r²) Å²

<r²>	189.566
(<r²>)^1/2	13.768

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-343.041067
Energy at 298.15K	-343.045940
HF Energy	-343.041067
Nuclear repulsion energy	271.833603

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 PBE1PBE/6-311G*

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'	3303	3166	0.77	151.12	0.15	0.26
2	A'	3290	3154	0.06	30.41	0.34	0.51
3	A'	3274	3138	1.27	86.87	0.71	0.83
4	A'	2948	2825	114.18	155.01	0.33	0.49
5	A'	1814	1738	287.61	97.77	0.36	0.53
6	A'	1640	1572	57.65	26.55	0.37	0.54
7	A'	1525	1461	116.19	168.08	0.29	0.45
8	A'	1466	1405	3.24	9.79	0.72	0.84
9	A'	1414	1356	14.18	23.17	0.38	0.55
10	A'	1282	1229	29.69	4.80	0.34	0.51
11	A'	1261	1208	0.73	3.04	0.48	0.65
12	A'	1203	1153	15.05	4.82	0.16	0.27
13	A'	1132	1085	26.13	14.42	0.29	0.45
14	A'	1045	1002	42.33	2.81	0.30	0.46
15	A'	978	938	6.15	5.48	0.15	0.26
16	A'	907	869	7.07	6.44	0.75	0.86
17	A'	764	732	74.89	2.62	0.65	0.79
18	A'	503	482	1.06	6.18	0.38	0.55
19	A'	204	195	6.98	0.34	0.41	0.58
20	A"	1025	982	0.04	5.54	0.75	0.86
21	A"	904	866	2.16	1.26	0.75	0.86
22	A"	851	816	7.78	0.00	0.75	0.86
23	A"	778	746	65.17	0.21	0.75	0.86
24	A"	656	629	0.67	1.01	0.75	0.86
25	A"	615	590	12.58	0.37	0.75	0.86
26	A"	258	247	14.30	1.75	0.75	0.86
27	A"	162	155	2.15	1.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17599.6 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16869.3 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 PBE1PBE/6-311G*

A	B	C
0.27600	0.06877	0.05505

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.248	-0.261
C2	1.090	-1.593
C3	-0.231	-1.929
C4	0.000	0.286
C5	-0.942	-0.704
C6	-0.096	1.735
O7	-1.142	2.339
H8	2.000	-2.173
H9	-0.638	-2.930
H10	-2.011	-0.547
H11	0.883	2.258

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3410	2.2295	1.3622	2.2342	2.4063	3.5312	2.0542	3.2676	3.2707	2.5455
C2	1.3410		1.3632	2.1718	2.2178	3.5328	4.5209	1.0791	2.1846	3.2718	3.8565
C3	2.2295	1.3632		2.2274	1.4168	3.6670	4.3645	2.2442	1.0798	2.2530	4.3333
C4	1.3622	2.1718	2.2274		1.3667	1.4524	2.3493	3.1691	3.2783	2.1764	2.1608
C5	2.2342	2.2178	1.4168	1.3667		2.5817	3.0495	3.2882	2.2464	1.0797	3.4793
C6	2.4063	3.5328	3.6670	1.4524	2.5817		1.2076	4.4343	4.6962	2.9790	1.1100
O7	3.5312	4.5209	4.3645	2.3493	3.0495	1.2076		5.4976	5.2927	3.0142	2.0263
H8	2.0542	1.0791	2.2442	3.1691	3.2882	4.4343	5.4976		2.7442	4.3271	4.5694
H9	3.2676	2.1846	1.0798	3.2783	2.2464	4.6962	5.2927	2.7442		2.7495	5.4062
H10	3.2707	3.2718	2.2530	2.1764	1.0797	2.9790	3.0142	4.3271	2.7495		4.0302
H11	2.5455	3.8565	4.3333	2.1608	3.4793	1.1100	2.0263	4.5694	5.4062	4.0302

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.063	O1	C2	H8	115.741
O1	C4	C5	109.916	O1	C4	C6	117.468
C2	O1	C4	106.909	C2	C3	C5	105.822
C2	C3	H9	126.426	C3	C2	H8	133.196
C3	C5	C4	106.290	C3	C5	H10	128.466
C4	C5	H10	125.244	C4	C6	O7	123.800
C4	C6	H11	114.321	C5	C3	H9	127.752
C5	C4	C6	132.616	O7	C6	H11	121.879

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.239
2	C	-0.023
3	C	-0.278
4	C	0.135
5	C	-0.219
6	C	0.053
7	O	-0.301
8	H	0.234
9	H	0.225
10	H	0.236
11	H	0.179

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

	x	y	z	Total
	1.527	-3.218	0.000	3.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.270	3.831	0.000
y	3.831	-39.494	0.000
z	0.000	0.000	-41.177

Traceless
	x	y	z
x	2.065	3.831	0.000
y	3.831	0.230	0.000
z	0.000	0.000	-2.295

Polar
3z²-r²	-4.590
x²-y²	1.224
xy	3.831
xz	0.000
yz	0.000

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

	x	y	z
x	8.902	-1.100	0.000
y	-1.100	12.319	0.000
z	0.000	0.000	3.963

<r²> (average value of r²) Å²

<r²>	191.801
(<r²>)^1/2	13.849

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)