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 wB97X-D/STO-3G

	hartrees
Energy at 0K	-338.835867
Energy at 298.15K	-338.840266
HF Energy	-338.835867
Nuclear repulsion energy	265.869992

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 wB97X-D/STO-3G

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'	3571	3571	25.53	83.32	0.12	0.22
2	A'	3548	3548	19.99	23.60	0.75	0.85
3	A'	3529	3529	19.41	54.72	0.61	0.76
4	A'	3243	3243	31.59	54.36	0.39	0.57
5	A'	1844	1844	69.71	72.28	0.27	0.43
6	A'	1733	1733	0.51	1.20	0.50	0.66
7	A'	1606	1606	25.03	66.08	0.35	0.52
8	A'	1534	1534	33.95	68.97	0.41	0.58
9	A'	1470	1470	3.84	9.28	0.23	0.38
10	A'	1404	1404	23.22	4.34	0.45	0.62
11	A'	1327	1327	23.99	14.39	0.37	0.54
12	A'	1239	1239	4.45	2.78	0.51	0.68
13	A'	1180	1180	3.15	9.77	0.51	0.68
14	A'	1107	1107	15.71	4.53	0.46	0.63
15	A'	986	986	5.71	4.06	0.10	0.19
16	A'	936	936	4.09	5.99	0.69	0.82
17	A'	768	768	42.47	1.72	0.71	0.83
18	A'	503	503	1.23	3.66	0.36	0.53
19	A'	187	187	1.68	0.84	0.65	0.79
20	A"	974	974	1.60	6.38	0.75	0.86
21	A"	957	957	0.06	0.30	0.75	0.86
22	A"	888	888	2.62	0.92	0.75	0.86
23	A"	803	803	26.58	1.23	0.75	0.86
24	A"	645	645	0.75	0.43	0.75	0.86
25	A"	624	624	0.82	1.49	0.75	0.86
26	A"	262	262	4.80	0.69	0.75	0.86
27	A"	120	120	1.11	0.95	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18493.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18493.9 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 wB97X-D/STO-3G

A	B	C
0.26251	0.06674	0.05321

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.489	-0.946
C2	-0.648	-1.752
C3	-1.797	-1.000
C4	0.000	0.374
C5	-1.381	0.374
C6	0.995	1.506
O7	2.239	1.376
H8	-0.470	-2.833
H9	-2.821	-1.377
H10	-2.024	1.256
H11	0.483	2.505

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3933	2.2864	1.4076	2.2884	2.5033	2.9075	2.1166	3.3373	3.3407	3.4512
C2	1.3933		1.3737	2.2227	2.2486	3.6484	4.2563	1.0954	2.2050	3.3080	4.4049
C3	2.2864	1.3737		2.2623	1.4351	3.7514	4.6834	2.2631	1.0909	2.2674	4.1815
C4	1.4076	2.2227	2.2623		1.3811	1.5066	2.4527	3.2414	3.3203	2.2075	2.1851
C5	2.2884	2.2486	1.4351	1.3811		2.6318	3.7562	3.3335	2.2667	1.0917	2.8317
C6	2.5033	3.6484	3.7514	1.5066	2.6318		1.2511	4.5793	4.7822	3.0286	1.1230
O7	2.9075	4.2563	4.6834	2.4527	3.7562	1.2511		5.0051	5.7601	4.2643	2.0881
H8	2.1166	1.0954	2.2631	3.2414	3.3335	4.5793	5.0051		2.7649	4.3744	5.4226
H9	3.3373	2.2050	1.0909	3.3203	2.2667	4.7822	5.7601	2.7649		2.7514	5.0978
H10	3.3407	3.3080	2.2674	2.2075	1.0917	3.0286	4.2643	4.3744	2.7514		2.8004
H11	3.4512	4.4049	4.1815	2.1851	2.8317	1.1230	2.0881	5.4226	5.0978	2.8004

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.445	O1	C2	H8	116.015
O1	C4	C5	110.285	O1	C4	C6	118.375
C2	O1	C4	105.045	C2	C3	C5	106.346
C2	C3	H9	126.560	C3	C2	H8	132.540
C3	C5	C4	106.879	C3	C5	H10	127.091
C4	C5	H10	126.031	C4	C6	O7	125.347
C4	C6	H11	111.566	C5	C3	H9	127.095
C5	C4	C6	131.340	O7	C6	H11	123.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.120
2	C	0.011
3	C	-0.115
4	C	0.056
5	C	-0.107
6	C	0.083
7	O	-0.167
8	H	0.103
9	H	0.093
10	H	0.093
11	H	0.069

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

	x	y	z	Total
	-2.232	-0.340	0.000	2.257
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.576	-1.273	0.000
y	-1.273	-32.061	0.000
z	0.000	0.000	-36.824

Traceless
	x	y	z
x	-5.134	-1.273	0.000
y	-1.273	6.139	0.000
z	0.000	0.000	-1.006

Polar
3z²-r²	-2.011
x²-y²	-7.515
xy	-1.273
xz	0.000
yz	0.000

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

	x	y	z
x	7.069	1.349	0.000
y	1.349	6.576	0.000
z	0.000	0.000	1.070

<r²> (average value of r²) Å²

<r²>	196.150
(<r²>)^1/2	14.005

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-338.836553
Energy at 298.15K	-338.840954
HF Energy	-338.836553
Nuclear repulsion energy	265.088308

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 wB97X-D/STO-3G

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'	3570	3570	24.93	81.51	0.12	0.21
2	A'	3551	3551	20.83	21.76	0.74	0.85
3	A'	3529	3529	21.08	54.85	0.62	0.76
4	A'	3244	3244	31.86	57.64	0.39	0.56
5	A'	1841	1841	48.60	45.07	0.28	0.43
6	A'	1739	1739	13.02	9.52	0.31	0.47
7	A'	1602	1602	60.68	111.47	0.31	0.48
8	A'	1539	1539	21.47	57.20	0.46	0.63
9	A'	1479	1479	21.08	10.40	0.65	0.79
10	A'	1380	1380	4.05	3.04	0.65	0.79
11	A'	1321	1321	24.50	6.87	0.19	0.33
12	A'	1226	1226	2.69	2.14	0.46	0.63
13	A'	1184	1184	8.50	11.62	0.51	0.67
14	A'	1101	1101	11.86	2.77	0.30	0.46
15	A'	1004	1004	4.65	4.15	0.13	0.23
16	A'	936	936	2.60	5.66	0.72	0.84
17	A'	762	762	48.32	2.67	0.72	0.84
18	A'	493	493	0.50	3.52	0.38	0.56
19	A'	194	194	1.94	0.28	0.46	0.63
20	A"	976	976	1.84	5.72	0.75	0.86
21	A"	958	958	0.06	0.45	0.75	0.86
22	A"	894	894	2.81	1.69	0.75	0.86
23	A"	803	803	26.21	1.32	0.75	0.86
24	A"	645	645	1.23	0.23	0.75	0.86
25	A"	619	619	0.98	1.16	0.75	0.86
26	A"	246	246	5.29	1.47	0.75	0.86
27	A"	134	134	2.24	0.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18483.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18483.6 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 wB97X-D/STO-3G

A	B	C
0.26465	0.06492	0.05214

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.294	-0.274
C2	1.094	-1.654
C3	-0.243	-1.967
C4	0.000	0.282
C5	-0.952	-0.718
C6	-0.094	1.785
O7	-1.173	2.419
H8	1.999	-2.270
H9	-0.675	-2.969
H10	-2.034	-0.571
H11	0.912	2.285

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3934	2.2862	1.4082	2.2889	2.4838	3.6526	2.1169	3.3371	3.3406	2.5878
C2	1.3934		1.3733	2.2232	2.2495	3.6385	4.6613	1.0954	2.2045	3.3099	3.9428
C3	2.2862	1.3733		2.2622	1.4361	3.7558	4.4841	2.2626	1.0909	2.2708	4.4064
C4	1.4082	2.2232	2.2622		1.3807	1.5066	2.4382	3.2420	3.3202	2.2054	2.2011
C5	2.2889	2.2495	1.4361	1.3807		2.6468	3.1455	3.3343	2.2676	1.0919	3.5348
C6	2.4838	3.6385	3.7558	1.5066	2.6468		1.2514	4.5642	4.7899	3.0523	1.1233
O7	3.6526	4.6613	4.4841	2.4382	3.1455	1.2514		5.6618	5.4113	3.1118	2.0895
H8	2.1169	1.0954	2.2626	3.2420	3.3343	4.5642	5.6618		2.7641	4.3764	4.6833
H9	3.3371	2.2045	1.0909	3.3202	2.2676	4.7899	5.4113	2.7641		2.7561	5.4885
H10	3.3406	3.3099	2.2708	2.2054	1.0919	3.0523	3.1118	4.3764	2.7561		4.1031
H11	2.5878	3.9428	4.4064	2.2011	3.5348	1.1233	2.0895	4.6833	5.4885	4.1031

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.442	O1	C2	H8	116.030
O1	C4	C5	110.311	O1	C4	C6	116.846
C2	O1	C4	105.034	C2	C3	C5	106.375
C2	C3	H9	126.541	C3	C2	H8	132.528
C3	C5	C4	106.838	C3	C5	H10	127.336
C4	C5	H10	125.826	C4	C6	O7	124.003
C4	C6	H11	112.826	C5	C3	H9	127.084
C5	C4	C6	132.843	O7	C6	H11	123.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.128
2	C	0.010
3	C	-0.114
4	C	0.055
5	C	-0.102
6	C	0.082
7	O	-0.170
8	H	0.102
9	H	0.093
10	H	0.099
11	H	0.072

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

	x	y	z	Total
	0.989	-1.655	0.000	1.928
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.935	2.197	0.000
y	2.197	-36.265	0.000
z	0.000	0.000	-36.817

Traceless
	x	y	z
x	0.606	2.197	0.000
y	2.197	0.112	0.000
z	0.000	0.000	-0.717

Polar
3z²-r²	-1.434
x²-y²	0.329
xy	2.197
xz	0.000
yz	0.000

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

	x	y	z
x	5.602	-0.929	0.000
y	-0.929	7.983	0.000
z	0.000	0.000	1.067

<r²> (average value of r²) Å²

<r²>	198.812
(<r²>)^1/2	14.100

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/STO-3G

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: wB97X-D/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)