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 B3PW91/Def2TZVPP

	hartrees
Energy at 0K	-343.350347
Energy at 298.15K	-343.355234
HF Energy	-343.350347
Nuclear repulsion energy	272.543462

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 B3PW91/Def2TZVPP

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'	3283	3283	0.02	162.61	0.11	0.20
2	A'	3265	3265	0.17	44.61	0.41	0.59
3	A'	3255	3255	0.93	80.69	0.69	0.81
4	A'	2907	2907	97.75	141.21	0.30	0.46
5	A'	1780	1780	362.26	145.54	0.33	0.50
6	A'	1611	1611	10.39	8.32	0.48	0.65
7	A'	1514	1514	46.42	103.01	0.26	0.42
8	A'	1440	1440	41.67	43.20	0.41	0.58
9	A'	1396	1396	0.10	22.78	0.11	0.20
10	A'	1307	1307	47.13	6.83	0.47	0.64
11	A'	1251	1251	1.42	11.06	0.32	0.49
12	A'	1201	1201	7.00	3.81	0.11	0.20
13	A'	1118	1118	10.71	13.07	0.22	0.37
14	A'	1043	1043	43.75	4.26	0.40	0.58
15	A'	954	954	17.74	6.95	0.08	0.14
16	A'	901	901	11.48	7.02	0.73	0.85
17	A'	770	770	65.65	1.59	0.68	0.81
18	A'	502	502	0.94	8.42	0.26	0.41
19	A'	202	202	5.84	1.00	0.66	0.80
20	A"	1012	1012	0.22	1.96	0.75	0.86
21	A"	914	914	1.12	1.12	0.75	0.86
22	A"	857	857	4.38	0.28	0.75	0.86
23	A"	785	785	66.47	0.38	0.75	0.86
24	A"	664	664	0.24	1.07	0.75	0.86
25	A"	613	613	8.02	0.22	0.75	0.86
26	A"	298	298	12.89	0.40	0.75	0.86
27	A"	136	136	1.43	1.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17489.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17489.4 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 B3PW91/Def2TZVPP

A	B	C
0.27502	0.07027	0.05597

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

Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.516	-0.894
C2	-0.522	-1.744
C3	-1.707	-1.074
C4	0.000	0.363
C5	-1.367	0.301
C6	0.889	1.509
O7	2.096	1.463
H8	-0.274	-2.793
H9	-2.691	-1.512
H10	-2.038	1.145
H11	0.343	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3422	2.2306	1.3590	2.2303	2.4312	2.8377	2.0569	3.2665	3.2681	3.3724
C2	1.3422		1.3615	2.1714	2.2129	3.5460	4.1406	1.0774	2.1817	3.2629	4.3064
C3	2.2306	1.3615		2.2316	1.4161	3.6622	4.5720	2.2379	1.0773	2.2434	4.0980
C4	1.3590	2.1714	2.2316		1.3686	1.4501	2.3674	3.1680	3.2802	2.1828	2.1385
C5	2.2303	2.2129	1.4161	1.3686		2.5596	3.6534	3.2810	2.2447	1.0782	2.7658
C6	2.4312	3.5460	3.6622	1.4501	2.5596		1.2077	4.4560	4.6846	2.9501	1.1092
O7	2.8377	4.1406	4.5720	2.3674	3.6534	1.2077		4.8716	5.6367	4.1467	2.0235
H8	2.0569	1.0774	2.2379	3.1680	3.2810	4.4560	4.8716		2.7357	4.3148	5.3030
H9	3.2665	2.1817	1.0773	3.2802	2.2447	4.6846	5.6367	2.7357		2.7358	5.0098
H10	3.2681	3.2629	2.2434	2.1828	1.0782	2.9501	4.1467	4.3148	2.7358		2.7274
H11	3.3724	4.3064	4.0980	2.1385	2.7658	1.1092	2.0235	5.3030	5.0098	2.7274

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.174	O1	C2	H8	116.016
O1	C4	C5	109.703	O1	C4	C6	119.839
C2	O1	C4	107.001	C2	C3	C5	105.615
C2	C3	H9	126.514	C3	C2	H8	132.810
C3	C5	C4	106.507	C3	C5	H10	127.637
C4	C5	H10	125.856	C4	C6	O7	125.683
C4	C6	H11	112.674	C5	C3	H9	127.871
C5	C4	C6	130.458	O7	C6	H11	121.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.178
2	C	0.021
3	C	-0.160
4	C	0.181
5	C	-0.171
6	C	0.066
7	O	-0.273
8	H	0.153
9	H	0.146
10	H	0.150
11	H	0.064

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

	x	y	z	Total
	-4.051	-1.275	0.000	4.247
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.913	-3.171	0.000
y	-3.171	-33.914	0.000
z	0.000	0.000	-40.965

Traceless
	x	y	z
x	-6.473	-3.171	0.000
y	-3.171	8.525	0.000
z	0.000	0.000	-2.052

Polar
3z²-r²	-4.103
x²-y²	-9.999
xy	-3.171
xz	0.000
yz	0.000

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

	x	y	z
x	11.533	2.105	0.000
y	2.105	11.539	0.000
z	0.000	0.000	5.332

<r²> (average value of r²) Å²

<r²>	189.898
(<r²>)^1/2	13.780

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/Def2TZVPP

	hartrees
Energy at 0K	-343.351179
Energy at 298.15K	-343.356039
HF Energy	-343.351179
Nuclear repulsion energy	271.734904

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 B3PW91/Def2TZVPP

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'	3284	3284	0.16	173.23	0.11	0.19
2	A'	3274	3274	0.89	23.37	0.51	0.68
3	A'	3258	3258	0.61	82.79	0.73	0.84
4	A'	2924	2924	90.72	150.13	0.31	0.47
5	A'	1776	1776	296.91	112.02	0.36	0.52
6	A'	1617	1617	62.72	23.17	0.37	0.54
7	A'	1504	1504	119.07	187.13	0.26	0.41
8	A'	1450	1450	2.29	7.91	0.75	0.86
9	A'	1403	1403	13.01	29.76	0.36	0.53
10	A'	1273	1273	25.78	5.31	0.37	0.54
11	A'	1238	1238	2.15	3.17	0.36	0.53
12	A'	1190	1190	14.23	6.50	0.14	0.24
13	A'	1123	1123	25.35	16.41	0.22	0.36
14	A'	1037	1037	40.39	3.03	0.36	0.52
15	A'	968	968	6.94	7.70	0.12	0.21
16	A'	901	901	7.48	5.92	0.75	0.85
17	A'	759	759	75.13	3.10	0.59	0.74
18	A'	499	499	0.77	6.49	0.30	0.46
19	A'	205	205	6.75	0.37	0.37	0.54
20	A"	1020	1020	0.13	2.88	0.75	0.86
21	A"	921	921	1.40	0.98	0.75	0.86
22	A"	863	863	5.71	0.08	0.75	0.86
23	A"	784	784	62.29	0.59	0.75	0.86
24	A"	652	652	0.39	0.42	0.75	0.86
25	A"	614	614	10.63	0.27	0.75	0.86
26	A"	252	252	13.00	1.53	0.75	0.86
27	A"	158	158	2.79	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17472.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17472.5 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 B3PW91/Def2TZVPP

A	B	C
0.27654	0.06859	0.05496

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

Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.237	-0.293
C2	1.048	-1.622
C3	-0.281	-1.924
C4	0.000	0.286
C5	-0.962	-0.684
C6	-0.048	1.736
O7	-1.073	2.378
H8	1.938	-2.228
H9	-0.710	-2.912
H10	-2.025	-0.507
H11	0.946	2.225

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3420	2.2278	1.3658	2.2338	2.4019	3.5314	2.0583	3.2636	3.2689	2.5345
C2	1.3420		1.3624	2.1766	2.2180	3.5321	4.5271	1.0772	2.1808	3.2687	3.8478
C3	2.2278	1.3624		2.2280	1.4150	3.6676	4.3743	2.2393	1.0775	2.2475	4.3265
C4	1.3658	2.1766	2.2280		1.3666	1.4508	2.3510	3.1746	3.2763	2.1748	2.1573
C5	2.2338	2.2180	1.4150	1.3666		2.5873	3.0640	3.2857	2.2423	1.0773	3.4793
C6	2.4019	3.5321	3.6676	1.4508	2.5873		1.2094	4.4341	4.6953	2.9900	1.1080
O7	3.5314	4.5271	4.3743	2.3510	3.0640	1.2094		5.5031	5.3025	3.0378	2.0255
H8	2.0583	1.0772	2.2393	3.1746	3.2857	4.4341	5.5031		2.7351	4.3207	4.5621
H9	3.2636	2.1808	1.0775	3.2763	2.2423	4.6953	5.3025	2.7351		2.7412	5.3975
H10	3.2689	3.2687	2.2475	2.1748	1.0773	2.9900	3.0378	4.3207	2.7412		4.0363
H11	2.5345	3.8478	4.3265	2.1573	3.4793	1.1080	2.0255	4.5621	5.3975	4.0363

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.927	O1	C2	H8	116.171
O1	C4	C5	109.672	O1	C4	C6	116.990
C2	O1	C4	106.990	C2	C3	C5	105.979
C2	C3	H9	126.323	C3	C2	H8	132.903
C3	C5	C4	106.432	C3	C5	H10	128.271
C4	C5	H10	125.296	C4	C6	O7	123.941
C4	C6	H11	114.267	C5	C3	H9	127.699
C5	C4	C6	133.338	O7	C6	H11	121.792

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.202
2	C	0.012
3	C	-0.138
4	C	0.167
5	C	-0.170
6	C	0.089
7	O	-0.287
8	H	0.154
9	H	0.145
10	H	0.156
11	H	0.073

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

	x	y	z	Total
	1.498	-3.361	0.000	3.680
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.380	4.084	0.000
y	4.084	-40.308	0.000
z	0.000	0.000	-40.924

Traceless
	x	y	z
x	2.236	4.084	0.000
y	4.084	-0.656	0.000
z	0.000	0.000	-1.580

Polar
3z²-r²	-3.160
x²-y²	1.928
xy	4.084
xz	0.000
yz	0.000

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

	x	y	z
x	9.554	-1.144	0.000
y	-1.144	13.478	0.000
z	0.000	0.000	5.300

<r²> (average value of r²) Å²

<r²>	192.193
(<r²>)^1/2	13.863

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/Def2TZVPP

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: B3PW91/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)