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/CEP-31G

	hartrees
Energy at 0K	-62.463203
Energy at 298.15K	-62.468079
HF Energy	-62.463203
Nuclear repulsion energy	136.369051

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/CEP-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'	3342	3342	2.01	118.03	0.21	0.35
2	A'	3311	3311	1.78	40.12	0.41	0.58
3	A'	3295	3295	2.71	58.19	0.72	0.83
4	A'	3024	3024	109.54	113.44	0.31	0.47
5	A'	1701	1701	307.04	239.72	0.30	0.46
6	A'	1617	1617	11.10	0.85	0.70	0.82
7	A'	1524	1524	49.95	146.38	0.34	0.51
8	A'	1441	1441	27.03	36.61	0.35	0.52
9	A'	1399	1399	0.36	16.29	0.15	0.26
10	A'	1323	1323	42.60	8.10	0.51	0.68
11	A'	1262	1262	6.27	8.78	0.42	0.59
12	A'	1194	1194	16.10	7.73	0.09	0.16
13	A'	1105	1105	6.77	12.73	0.43	0.60
14	A'	1061	1061	43.37	5.68	0.39	0.56
15	A'	937	937	18.25	8.21	0.18	0.30
16	A'	896	896	10.03	12.47	0.69	0.81
17	A'	757	757	71.19	1.87	0.68	0.81
18	A'	496	496	1.57	8.45	0.34	0.51
19	A'	201	201	6.14	1.86	0.60	0.75
20	A"	1006	1006	7.99	3.33	0.75	0.86
21	A"	965	965	0.28	0.40	0.75	0.86
22	A"	907	907	12.07	7.29	0.75	0.86
23	A"	819	819	100.05	4.60	0.75	0.86
24	A"	649	649	0.02	3.37	0.75	0.86
25	A"	609	609	9.46	0.41	0.75	0.86
26	A"	295	295	23.61	0.94	0.75	0.86
27	A"	140	140	2.47	1.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17637.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17637.3 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 wB97X-D/CEP-31G

A	B	C
0.26259	0.06693	0.05334

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.533	-0.917
C2	-0.533	-1.799
C3	-1.741	-1.105
C4	0.000	0.372
C5	-1.396	0.303
C6	0.892	1.551
O7	2.141	1.517
H8	-0.276	-2.850
H9	-2.732	-1.541
H10	-2.074	1.149
H11	0.345	2.516

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3841	2.2818	1.3951	2.2820	2.4935	2.9167	2.0956	3.3248	3.3258	3.4377
C2	1.3841		1.3929	2.2360	2.2720	3.6406	4.2599	1.0816	2.2146	3.3262	4.4035
C3	2.2818	1.3929		2.2834	1.4497	3.7399	4.6846	2.2779	1.0832	2.2785	4.1791
C4	1.3951	2.2360	2.2834		1.3973	1.4780	2.4280	3.2340	3.3358	2.2140	2.1711
C5	2.2820	2.2720	1.4497	1.3973		2.6060	3.7395	3.3454	2.2774	1.0842	2.8159
C6	2.4935	3.6406	3.7399	1.4780	2.6060		1.2499	4.5530	4.7641	2.9927	1.1090
O7	2.9167	4.2599	4.6846	2.4280	3.7395	1.2499		4.9908	5.7536	4.2310	2.0554
H8	2.0956	1.0816	2.2779	3.2340	3.3454	4.5530	4.9908		2.7834	4.3840	5.4015
H9	3.3248	2.2146	1.0832	3.3358	2.2774	4.7641	5.7536	2.7834		2.7693	5.0923
H10	3.3258	3.3262	2.2785	2.2140	1.0842	2.9927	4.2310	4.3840	2.7693		2.7785
H11	3.4377	4.4035	4.1791	2.1711	2.8159	1.1090	2.0554	5.4015	5.0923	2.7785

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.508	O1	C2	H8	115.867
O1	C4	C5	109.614	O1	C4	C6	120.402
C2	O1	C4	107.141	C2	C3	C5	106.104
C2	C3	H9	126.403	C3	C2	H8	133.626
C3	C5	C4	106.633	C3	C5	H10	127.523
C4	C5	H10	125.844	C4	C6	O7	125.549
C4	C6	H11	113.344	C5	C3	H9	127.493
C5	C4	C6	129.984	O7	C6	H11	121.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.029
2	C	-0.229
3	C	-0.244
4	C	-0.038
5	C	-0.132
6	C	-0.364
7	O	-0.093
8	H	0.294
9	H	0.318
10	H	0.333
11	H	0.185

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

	x	y	z	Total
	-5.020	-0.962	0.000	5.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.917	-3.466	0.000
y	-3.466	-32.622	0.000
z	0.000	0.000	-41.432

Traceless
	x	y	z
x	-8.890	-3.466	0.000
y	-3.466	11.053	0.000
z	0.000	0.000	-2.163

Polar
3z²-r²	-4.326
x²-y²	-13.295
xy	-3.466
xz	0.000
yz	0.000

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

	x	y	z
x	11.075	1.975	0.000
y	1.975	10.178	0.000
z	0.000	0.000	3.711

<r²> (average value of r²) Å²

<r²>	155.754
(<r²>)^1/2	12.480

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-62.466476
Energy at 298.15K	-62.471323
HF Energy	-62.466476
Nuclear repulsion energy	136.000426

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/CEP-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'	3341	3341	2.66	122.98	0.21	0.34
2	A'	3316	3316	0.60	28.83	0.37	0.54
3	A'	3300	3300	1.76	59.73	0.75	0.85
4	A'	3059	3059	93.16	126.86	0.31	0.47
5	A'	1678	1678	281.37	165.02	0.31	0.48
6	A'	1645	1645	45.12	50.58	0.36	0.53
7	A'	1526	1526	87.54	230.88	0.32	0.48
8	A'	1439	1439	4.42	5.50	0.45	0.63
9	A'	1400	1400	14.96	23.35	0.39	0.56
10	A'	1282	1282	32.89	4.11	0.40	0.57
11	A'	1247	1247	5.06	3.51	0.43	0.61
12	A'	1183	1183	16.22	11.87	0.09	0.17
13	A'	1103	1103	21.34	15.08	0.52	0.69
14	A'	1050	1050	38.46	4.17	0.33	0.50
15	A'	955	955	8.73	8.94	0.20	0.34
16	A'	896	896	5.39	10.93	0.74	0.85
17	A'	750	750	76.99	2.74	0.72	0.84
18	A'	489	489	2.08	8.78	0.37	0.54
19	A'	198	198	8.82	0.74	0.48	0.65
20	A"	1014	1014	5.03	4.73	0.75	0.86
21	A"	972	972	0.54	0.45	0.75	0.86
22	A"	915	915	13.39	6.35	0.75	0.86
23	A"	816	816	94.83	5.12	0.75	0.86
24	A"	640	640	0.39	2.31	0.75	0.86
25	A"	608	608	13.41	0.72	0.75	0.86
26	A"	266	266	26.33	2.17	0.75	0.86
27	A"	155	155	5.76	0.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17622.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17622.1 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/CEP-31G

A	B	C
0.26422	0.06550	0.05249

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.276	-0.283
C2	1.098	-1.657
C3	-0.260	-1.968
C4	0.000	0.297
C5	-0.971	-0.704
C6	-0.069	1.773
O7	-1.148	2.411
H8	2.001	-2.253
H9	-0.688	-2.963
H10	-2.041	-0.537
H11	0.910	2.290

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3851	2.2801	1.4022	2.2864	2.4573	3.6244	2.0982	3.3231	3.3269	2.5992
C2	1.3851		1.3928	2.2413	2.2774	3.6228	4.6465	1.0816	2.2131	3.3325	3.9513
C3	2.2801	1.3928		2.2803	1.4503	3.7461	4.4684	2.2780	1.0833	2.2851	4.4161
C4	1.4022	2.2413	2.2803		1.3948	1.4773	2.4053	3.2409	3.3322	2.2045	2.1909
C5	2.2864	2.2774	1.4503	1.3948		2.6363	3.1203	3.3505	2.2763	1.0830	3.5362
C6	2.4573	3.6228	3.7461	1.4773	2.6363		1.2534	4.5264	4.7764	3.0367	1.1075
O7	3.6244	4.6465	4.4684	2.4053	3.1203	1.2534		5.6268	5.3936	3.0798	2.0618
H8	2.0982	1.0816	2.2780	3.2409	3.3505	4.5264	5.6268		2.7815	4.3905	4.6716
H9	3.3231	2.2131	1.0833	3.3322	2.2763	4.7764	5.3936	2.7815		2.7778	5.4911
H10	3.3269	3.3325	2.2851	2.2045	1.0830	3.0367	3.0798	4.3905	2.7778		4.0864
H11	2.5992	3.9513	4.4161	2.1909	3.5362	1.1075	2.0618	4.6716	5.4911	4.0864

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.334	O1	C2	H8	116.014
O1	C4	C5	109.654	O1	C4	C6	117.134
C2	O1	C4	107.044	C2	C3	C5	106.439
C2	C3	H9	126.249	C3	C2	H8	133.652
C3	C5	C4	106.528	C3	C5	H10	128.271
C4	C5	H10	125.200	C4	C6	O7	123.279
C4	C6	H11	115.154	C5	C3	H9	127.312
C5	C4	C6	133.212	O7	C6	H11	121.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.059
2	C	-0.238
3	C	-0.248
4	C	-0.224
5	C	-0.054
6	C	-0.192
7	O	-0.111
8	H	0.292
9	H	0.317
10	H	0.346
11	H	0.170

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

	x	y	z	Total
	1.608	-3.712	0.000	4.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.670	5.341	0.000
y	5.341	-40.148	0.000
z	0.000	0.000	-41.374

Traceless
	x	y	z
x	1.090	5.341	0.000
y	5.341	0.374	0.000
z	0.000	0.000	-1.464

Polar
3z²-r²	-2.929
x²-y²	0.477
xy	5.341
xz	0.000
yz	0.000

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

	x	y	z
x	8.892	-1.301	0.000
y	-1.301	12.214	0.000
z	0.000	0.000	3.651

<r²> (average value of r²) Å²

<r²>	157.393
(<r²>)^1/2	12.546

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: wB97X-D/CEP-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: wB97X-D/CEP-31G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)