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 B1B95/6-31G**

	hartrees
Energy at 0K	-343.217716
Energy at 298.15K	-343.222583
HF Energy	-343.217716
Nuclear repulsion energy	272.697940

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 B1B95/6-31G**

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'	3329	3179	0.37	143.85	0.13	0.23
2	A'	3308	3159	0.16	56.85	0.38	0.55
3	A'	3296	3147	1.25	79.60	0.68	0.81
4	A'	2962	2828	111.69	123.44	0.32	0.49
5	A'	1834	1751	312.34	123.86	0.32	0.49
6	A'	1650	1575	7.93	7.87	0.45	0.62
7	A'	1546	1476	51.22	96.65	0.33	0.50
8	A'	1468	1402	39.59	40.43	0.42	0.59
9	A'	1418	1354	0.47	13.23	0.11	0.20
10	A'	1339	1279	45.35	7.26	0.31	0.47
11	A'	1273	1215	4.24	10.03	0.50	0.67
12	A'	1230	1175	7.18	3.25	0.12	0.22
13	A'	1135	1083	10.35	10.36	0.37	0.54
14	A'	1058	1010	40.86	3.63	0.37	0.53
15	A'	967	924	19.04	5.56	0.12	0.21
16	A'	897	857	11.29	7.23	0.74	0.85
17	A'	774	739	63.93	1.51	0.68	0.81
18	A'	504	482	1.11	7.52	0.33	0.49
19	A'	196	187	5.64	0.92	0.66	0.80
20	A"	1016	970	0.01	6.37	0.75	0.86
21	A"	902	861	1.13	1.18	0.75	0.86
22	A"	848	809	5.28	0.34	0.75	0.86
23	A"	786	751	56.18	0.81	0.75	0.86
24	A"	659	630	1.82	3.09	0.75	0.86
25	A"	611	584	6.81	0.19	0.75	0.86
26	A"	292	279	11.25	0.61	0.75	0.86
27	A"	137	131	1.45	1.72	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17717.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16916.6 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 B1B95/6-31G**

A	B	C
0.27441	0.07060	0.05615

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.499	-0.893
C2	-0.551	-1.728
C3	-1.727	-1.041
C4	0.000	0.369
C5	-1.368	0.328
C6	0.920	1.491
O7	2.127	1.402
H8	-0.313	-2.779
H9	-2.719	-1.464
H10	-2.028	1.182
H11	0.407	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3406	2.2307	1.3571	2.2304	2.4216	2.8143	2.0531	3.2681	3.2698	3.3685
C2	1.3406		1.3622	2.1677	2.2123	3.5391	4.1190	1.0781	2.1845	3.2635	4.3094
C3	2.2307	1.3622		2.2298	1.4160	3.6636	4.5636	2.2408	1.0786	2.2438	4.1123
C4	1.3571	2.1677	2.2298		1.3682	1.4513	2.3649	3.1636	3.2796	2.1851	2.1440
C5	2.2304	2.2123	1.4160	1.3682		2.5662	3.6561	3.2817	2.2453	1.0796	2.7843
C6	2.4216	3.5391	3.6636	1.4513	2.5662		1.2108	4.4449	4.6885	2.9641	1.1086
O7	2.8143	4.1190	4.5636	2.3649	3.6561	1.2108		4.8409	5.6308	4.1612	2.0274
H8	2.0531	1.0781	2.2408	3.1636	3.2817	4.4449	4.8409		2.7422	4.3169	5.3022
H9	3.2681	2.1845	1.0786	3.2796	2.2453	4.6885	5.6308	2.7422		2.7357	5.0283
H10	3.2698	3.2635	2.2438	2.1851	1.0796	2.9641	4.1612	4.3169	2.7357		2.7561
H11	3.3685	4.3094	4.1123	2.1440	2.7843	1.1086	2.0274	5.3022	5.0283	2.7561

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.245	O1	C2	H8	115.742
O1	C4	C5	109.854	O1	C4	C6	119.108
C2	O1	C4	106.940	C2	C3	C5	105.547
C2	C3	H9	126.629	C3	C2	H8	133.013
C3	C5	C4	106.415	C3	C5	H10	127.571
C4	C5	H10	126.015	C4	C6	O7	125.092
C4	C6	H11	113.084	C5	C3	H9	127.824
C5	C4	C6	131.038	O7	C6	H11	121.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.417
2	C	0.100
3	C	-0.223
4	C	0.257
5	C	-0.196
6	C	0.192
7	O	-0.408
8	H	0.196
9	H	0.183
10	H	0.188
11	H	0.128

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

	x	y	z	Total
	-3.946	-1.095	0.000	4.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.017	-2.670	0.000
y	-2.670	-32.989	0.000
z	0.000	0.000	-40.268

Traceless
	x	y	z
x	-6.388	-2.670	0.000
y	-2.670	8.653	0.000
z	0.000	0.000	-2.265

Polar
3z²-r²	-4.530
x²-y²	-10.027
xy	-2.670
xz	0.000
yz	0.000

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

	x	y	z
x	10.406	1.875	0.000
y	1.875	10.168	0.000
z	0.000	0.000	3.314

<r²> (average value of r²) Å²

<r²>	188.907
(<r²>)^1/2	13.744

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-343.219273
Energy at 298.15K	-343.224123
HF Energy	-343.219273
Nuclear repulsion energy	271.834392

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 B1B95/6-31G**

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'	3329	3179	0.54	154.10	0.13	0.23
2	A'	3317	3167	0.24	29.87	0.34	0.51
3	A'	3301	3152	0.92	88.19	0.72	0.83
4	A'	2980	2845	105.14	133.64	0.32	0.49
5	A'	1829	1746	262.05	95.96	0.35	0.51
6	A'	1656	1581	53.11	21.39	0.36	0.53
7	A'	1536	1467	117.91	163.78	0.31	0.47
8	A'	1477	1410	3.60	12.11	0.70	0.82
9	A'	1426	1361	13.40	19.63	0.39	0.56
10	A'	1290	1232	29.03	5.19	0.27	0.42
11	A'	1279	1221	0.64	4.59	0.53	0.69
12	A'	1214	1159	12.98	2.64	0.13	0.22
13	A'	1140	1089	22.23	13.69	0.34	0.51
14	A'	1050	1003	38.56	1.92	0.22	0.36
15	A'	982	937	7.47	5.97	0.16	0.28
16	A'	897	856	7.35	6.32	0.75	0.86
17	A'	760	725	72.41	2.80	0.62	0.76
18	A'	502	479	0.97	6.14	0.37	0.54
19	A'	198	189	6.74	0.31	0.41	0.58
20	A"	1024	978	0.14	7.60	0.75	0.86
21	A"	910	869	1.54	1.55	0.75	0.86
22	A"	854	815	6.95	0.60	0.75	0.86
23	A"	785	749	51.99	0.80	0.75	0.86
24	A"	650	620	1.83	1.44	0.75	0.86
25	A"	612	584	9.54	0.49	0.75	0.86
26	A"	254	242	12.23	1.63	0.75	0.86
27	A"	161	154	2.78	1.29	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17704.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16904.5 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 B1B95/6-31G**

A	B	C
0.27583	0.06883	0.05508

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.247	-0.261
C2	1.089	-1.593
C3	-0.232	-1.928
C4	0.000	0.286
C5	-0.942	-0.704
C6	-0.092	1.735
O7	-1.144	2.338
H8	1.997	-2.174
H9	-0.639	-2.927
H10	-2.009	-0.549
H11	0.885	2.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3417	2.2289	1.3621	2.2336	2.4033	3.5313	2.0552	3.2661	3.2693	2.5426
C2	1.3417		1.3627	2.1721	2.2170	3.5311	4.5207	1.0780	2.1830	3.2694	3.8544
C3	2.2289	1.3627		2.2265	1.4153	3.6655	4.3621	2.2422	1.0787	2.2497	4.3305
C4	1.3621	2.1721	2.2265		1.3665	1.4513	2.3487	3.1690	3.2762	2.1760	2.1593
C5	2.2336	2.2170	1.4153	1.3665		2.5823	3.0480	3.2861	2.2438	1.0785	3.4781
C6	2.4033	3.5311	3.6655	1.4513	2.5823		1.2125	4.4322	4.6937	2.9818	1.1074
O7	3.5313	4.5207	4.3621	2.3487	3.0480	1.2125		5.4975	5.2887	3.0135	2.0307
H8	2.0552	1.0780	2.2422	3.1690	3.2861	4.4322	5.4975		2.7412	4.3232	4.5677
H9	3.2661	2.1830	1.0787	3.2762	2.2438	4.6937	5.2887	2.7412		2.7445	5.4024
H10	3.2693	3.2694	2.2497	2.1760	1.0785	2.9818	3.0135	4.3232	2.7445		4.0305
H11	2.5426	3.8544	4.3305	2.1593	3.4781	1.1074	2.0307	4.5677	5.4024	4.0305

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.011	O1	C2	H8	115.861
O1	C4	C5	109.888	O1	C4	C6	117.316
C2	O1	C4	106.904	C2	C3	C5	105.878
C2	C3	H9	126.412	C3	C2	H8	133.128
C3	C5	C4	106.319	C3	C5	H10	128.359
C4	C5	H10	125.322	C4	C6	O7	123.448
C4	C6	H11	114.444	C5	C3	H9	127.711
C5	C4	C6	132.796	O7	C6	H11	122.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.438
2	C	0.094
3	C	-0.221
4	C	0.249
5	C	-0.177
6	C	0.189
7	O	-0.413
8	H	0.194
9	H	0.183
10	H	0.201
11	H	0.137

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

	x	y	z	Total
	1.486	-3.209	0.000	3.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.873	3.750	0.000
y	3.750	-39.028	0.000
z	0.000	0.000	-40.237

Traceless
	x	y	z
x	1.760	3.750	0.000
y	3.750	0.026	0.000
z	0.000	0.000	-1.786

Polar
3z²-r²	-3.572
x²-y²	1.156
xy	3.750
xz	0.000
yz	0.000

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

	x	y	z
x	8.561	-1.115	0.000
y	-1.115	11.975	0.000
z	0.000	0.000	3.313

<r²> (average value of r²) Å²

<r²>	191.327
(<r²>)^1/2	13.832

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)