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 HF/6-31+G**

	hartrees
Energy at 0K	-341.372656
Energy at 298.15K	-341.377841
HF Energy	-341.372656
Nuclear repulsion energy	274.081261

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 HF/6-31+G**

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'	3463	3131	0.36	113.42	0.17	0.30
2	A'	3435	3106	0.35	62.28	0.34	0.51
3	A'	3420	3093	2.50	71.62	0.65	0.79
4	A'	3165	2862	79.77	110.64	0.35	0.52
5	A'	1986	1795	483.49	200.39	0.31	0.48
6	A'	1772	1602	9.95	34.95	0.40	0.57
7	A'	1653	1494	59.91	181.89	0.21	0.34
8	A'	1560	1411	47.35	71.68	0.37	0.54
9	A'	1523	1377	2.58	19.59	0.06	0.11
10	A'	1404	1269	52.40	7.10	0.70	0.82
11	A'	1347	1218	15.95	23.68	0.37	0.54
12	A'	1289	1166	23.72	9.31	0.18	0.30
13	A'	1207	1092	6.95	17.48	0.42	0.59
14	A'	1103	998	39.90	17.45	0.53	0.69
15	A'	1035	936	28.34	4.20	0.05	0.10
16	A'	971	878	14.43	9.73	0.71	0.83
17	A'	820	742	85.57	2.16	0.73	0.85
18	A'	536	484	1.57	5.39	0.21	0.35
19	A'	222	201	8.58	1.15	0.67	0.80
20	A"	1125	1017	0.04	5.84	0.75	0.86
21	A"	1026	928	1.97	3.36	0.75	0.86
22	A"	973	880	6.56	1.88	0.75	0.86
23	A"	871	787	87.83	1.13	0.75	0.86
24	A"	701	634	1.43	3.18	0.75	0.86
25	A"	653	591	12.24	0.63	0.75	0.86
26	A"	306	277	21.36	0.83	0.75	0.86
27	A"	143	129	3.30	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18854.7 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 17048.4 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 HF/6-31+G**

A	B	C
0.27909	0.07083	0.05649

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.489	-0.894
C2	-0.551	-1.726
C3	-1.717	-1.051
C4	0.000	0.359
C5	-1.350	0.332
C6	0.922	1.496
O7	2.109	1.411
H8	-0.323	-2.771
H9	-2.702	-1.470
H10	-2.002	1.182
H11	0.419	2.466

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3321	2.2122	1.3449	2.2106	2.4285	2.8177	2.0447	3.2426	3.2431	3.3611
C2	1.3321		1.3476	2.1567	2.2082	3.5427	4.1136	1.0690	2.1660	3.2503	4.3034
C3	2.2122	1.3476		2.2222	1.4316	3.6680	4.5507	2.2137	1.0698	2.2516	4.1158
C4	1.3449	2.1567	2.2222		1.3504	1.4637	2.3573	3.1460	3.2627	2.1650	2.1488
C5	2.2106	2.2082	1.4316	1.3504		2.5528	3.6238	3.2685	2.2530	1.0712	2.7722
C6	2.4285	3.5427	3.6680	1.4637	2.5528		1.1902	4.4441	4.6828	2.9412	1.0934
O7	2.8177	4.1136	4.5507	2.3573	3.6238	1.1902		4.8377	5.6080	4.1180	1.9924
H8	2.0447	1.0690	2.2137	3.1460	3.2685	4.4441	4.8377		2.7113	4.2947	5.2892
H9	3.2426	2.1660	1.0698	3.2627	2.2530	4.6828	5.6080	2.7113		2.7430	5.0237
H10	3.2431	3.2503	2.2516	2.1650	1.0712	2.9412	4.1180	4.2947	2.7430		2.7410
H11	3.3611	4.3034	4.1158	2.1488	2.7722	1.0934	1.9924	5.2892	5.0237	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	111.283	O1	C2	H8	116.335
O1	C4	C5	110.200	O1	C4	C6	119.626
C2	O1	C4	107.338	C2	C3	C5	105.187
C2	C3	H9	126.900	C3	C2	H8	132.383
C3	C5	C4	105.992	C3	C5	H10	127.631
C4	C5	H10	126.377	C4	C6	O7	124.986
C4	C6	H11	113.563	C5	C3	H9	127.913
C5	C4	C6	130.174	O7	C6	H11	121.451

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.371
2	C	0.178
3	C	-0.305
4	C	0.040
5	C	0.179
6	C	0.041
7	O	-0.475
8	H	0.190
9	H	0.193
10	H	0.198
11	H	0.133

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

	x	y	z	Total
	-4.461	-0.691	0.000	4.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.835	-3.200	0.000
y	-3.200	-33.239	0.000
z	0.000	0.000	-42.051

Traceless
	x	y	z
x	-8.190	-3.200	0.000
y	-3.200	10.704	0.000
z	0.000	0.000	-2.514

Polar
3z²-r²	-5.027
x²-y²	-12.596
xy	-3.200
xz	0.000
yz	0.000

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

	x	y	z
x	11.028	1.425	0.000
y	1.425	9.801	0.000
z	0.000	0.000	5.237

<r²> (average value of r²) Å²

<r²>	188.886
(<r²>)^1/2	13.744

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-341.374105
Energy at 298.15K	-341.379245
HF Energy	-341.374105
Nuclear repulsion energy	273.148627

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 HF/6-31+G**

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'	3463	3131	0.40	116.22	0.18	0.30
2	A'	3444	3114	0.38	42.51	0.24	0.38
3	A'	3428	3099	1.66	77.36	0.69	0.82
4	A'	3183	2878	72.27	120.96	0.33	0.49
5	A'	1977	1788	402.56	131.87	0.35	0.51
6	A'	1782	1611	63.40	60.85	0.40	0.57
7	A'	1644	1486	120.94	303.48	0.22	0.36
8	A'	1570	1419	12.48	22.67	0.59	0.74
9	A'	1515	1369	14.40	27.76	0.38	0.55
10	A'	1369	1238	23.92	7.05	0.63	0.77
11	A'	1337	1209	19.59	7.22	0.22	0.36
12	A'	1270	1149	33.38	14.87	0.09	0.16
13	A'	1207	1091	26.33	21.22	0.54	0.70
14	A'	1099	994	31.66	18.80	0.48	0.64
15	A'	1050	949	16.46	5.71	0.18	0.31
16	A'	970	877	10.37	7.89	0.75	0.86
17	A'	812	734	111.18	3.74	0.69	0.81
18	A'	529	478	1.88	3.69	0.25	0.40
19	A'	225	204	8.36	0.63	0.40	0.58
20	A"	1133	1024	0.14	7.45	0.75	0.86
21	A"	1029	931	2.42	4.21	0.75	0.86
22	A"	982	888	5.89	1.13	0.75	0.86
23	A"	873	789	83.57	1.34	0.75	0.86
24	A"	690	623	1.92	1.92	0.75	0.86
25	A"	653	590	15.09	0.66	0.75	0.86
26	A"	259	234	18.87	1.89	0.75	0.86
27	A"	157	142	8.11	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18823.2 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 17019.9 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 HF/6-31+G**

A	B	C
0.28171	0.06894	0.05539

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.223	-0.301
C2	1.036	-1.621
C3	-0.278	-1.924
C4	0.000	0.277
C5	-0.962	-0.667
C6	-0.041	1.742
O7	-1.055	2.370
H8	1.916	-2.227
H9	-0.707	-2.904
H10	-2.017	-0.486
H11	0.936	2.229

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3338	2.2104	1.3522	2.2151	2.4021	3.5097	2.0473	3.2406	3.2445	2.5463
C2	1.3338		1.3476	2.1624	2.2139	3.5315	4.5054	1.0688	2.1638	3.2565	3.8520
C3	2.2104	1.3476		2.2186	1.4315	3.6738	4.3639	2.2145	1.0700	2.2567	4.3273
C4	1.3522	2.1624	2.2186		1.3478	1.4656	2.3436	3.1531	3.2589	2.1562	2.1653
C5	2.2151	2.2139	1.4315	1.3478		2.5789	3.0383	3.2739	2.2518	1.0700	3.4630
C6	2.4021	3.5315	3.6738	1.4656	2.5789		1.1921	4.4255	4.6937	2.9776	1.0923
O7	3.5097	4.5054	4.3639	2.3436	3.0383	1.1921		5.4733	5.2857	3.0137	1.9958
H8	2.0473	1.0688	2.2145	3.1531	3.2739	4.4255	5.4733		2.7091	4.3009	4.5629
H9	3.2406	2.1638	1.0700	3.2589	2.2518	4.6937	5.2857	2.7091		2.7501	5.3902
H10	3.2445	3.2565	2.2567	2.1562	1.0700	2.9776	3.0137	4.3009	2.7501		4.0116
H11	2.5463	3.8520	4.3273	2.1653	3.4630	1.0923	1.9958	4.5629	5.3902	4.0116

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.049	O1	C2	H8	116.457
O1	C4	C5	110.251	O1	C4	C6	116.910
C2	O1	C4	107.234	C2	C3	C5	105.579
C2	C3	H9	126.645	C3	C2	H8	132.494
C3	C5	C4	105.887	C3	C5	H10	128.302
C4	C5	H10	125.811	C4	C6	O7	123.403
C4	C6	H11	114.887	C5	C3	H9	127.775
C5	C4	C6	132.839	O7	C6	H11	121.710

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.369
2	C	0.156
3	C	-0.283
4	C	-0.225
5	C	0.233
6	C	0.248
7	O	-0.498
8	H	0.187
9	H	0.192
10	H	0.214
11	H	0.144

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

	x	y	z	Total
	1.606	-3.242	0.000	3.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.275	4.976	0.000
y	4.976	-40.934	0.000
z	0.000	0.000	-41.962

Traceless
	x	y	z
x	2.173	4.976	0.000
y	4.976	-0.315	0.000
z	0.000	0.000	-1.858

Polar
3z²-r²	-3.716
x²-y²	1.659
xy	4.976
xz	0.000
yz	0.000

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

	x	y	z
x	9.053	-0.830	0.000
y	-0.830	11.523	0.000
z	0.000	0.000	5.168

<r²> (average value of r²) Å²

<r²>	191.447
(<r²>)^1/2	13.836

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: HF/6-31+G**

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: HF/6-31+G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)