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	-62.576511
Energy at 298.15K	-62.581344
HF Energy	-62.576511
Nuclear repulsion energy	137.744904

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'	3308	3308	2.31	135.77	0.20	0.33
2	A'	3286	3286	1.95	44.88	0.40	0.57
3	A'	3273	3273	2.33	69.32	0.72	0.84
4	A'	2982	2982	114.98	104.23	0.33	0.50
5	A'	1819	1819	399.23	177.59	0.31	0.47
6	A'	1639	1639	11.44	18.53	0.39	0.56
7	A'	1539	1539	47.49	120.95	0.31	0.47
8	A'	1455	1455	37.99	44.24	0.41	0.58
9	A'	1405	1405	2.68	12.90	0.09	0.17
10	A'	1330	1330	50.24	11.51	0.40	0.57
11	A'	1256	1256	3.14	11.21	0.43	0.60
12	A'	1216	1216	13.05	5.20	0.11	0.20
13	A'	1116	1116	15.24	11.09	0.38	0.55
14	A'	1040	1040	45.89	5.96	0.34	0.51
15	A'	953	953	17.29	4.86	0.17	0.30
16	A'	884	884	11.91	11.74	0.72	0.84
17	A'	763	763	67.25	1.21	0.74	0.85
18	A'	493	493	1.12	7.03	0.34	0.50
19	A'	196	196	6.42	1.20	0.61	0.76
20	A"	1011	1011	2.45	1.58	0.75	0.86
21	A"	935	935	2.66	0.30	0.75	0.86
22	A"	882	882	13.42	7.33	0.75	0.86
23	A"	808	808	89.29	4.67	0.75	0.86
24	A"	649	649	0.40	3.94	0.75	0.86
25	A"	601	601	7.96	0.21	0.75	0.86
26	A"	295	295	18.04	0.53	0.75	0.86
27	A"	138	138	1.99	1.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17635.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17635.8 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
0.26746	0.06834	0.05443

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	0.519	-0.904
C2	-0.526	-1.765
C3	-1.737	-1.089
C4	0.000	0.359
C5	-1.390	0.311
C6	0.907	1.531
O7	2.128	1.480
H8	-0.268	-2.820
H9	-2.728	-1.534
H10	-2.060	1.167
H11	0.358	2.501

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3536	2.2640	1.3659	2.2630	2.4656	2.8760	2.0708	3.3078	3.3076	3.4094
C2	1.3536		1.3875	2.1883	2.2485	3.5937	4.1916	1.0860	2.2147	3.3090	4.3570
C3	2.2640	1.3875		2.2619	1.4422	3.7225	4.6410	2.2708	1.0863	2.2789	4.1573
C4	1.3659	2.1883	2.2619		1.3910	1.4817	2.4048	3.1903	3.3209	2.2126	2.1719
C5	2.2630	2.2485	1.4422	1.3910		2.6012	3.7072	3.3258	2.2790	1.0870	2.8029
C6	2.4656	3.5937	3.7225	1.4817	2.6012		1.2217	4.5063	4.7550	2.9894	1.1151
O7	2.8760	4.1916	4.6410	2.4048	3.7072	1.2217		4.9217	5.7154	4.1995	2.0433
H8	2.0708	1.0860	2.2708	3.1903	3.3258	4.5063	4.9217		2.7765	4.3711	5.3579
H9	3.3078	2.2147	1.0863	3.3209	2.2790	4.7550	5.7154	2.7765		2.7824	5.0806
H10	3.3076	3.3090	2.2789	2.2126	1.0870	2.9894	4.1995	4.3711	2.7824		2.7621
H11	3.4094	4.3570	4.1573	2.1719	2.8029	1.1151	2.0433	5.3579	5.0806	2.7621

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.358	O1	C2	H8	115.731
O1	C4	C5	110.332	O1	C4	C6	119.913
C2	O1	C4	107.156	C2	C3	C5	105.224
C2	C3	H9	126.660	C3	C2	H8	132.911
C3	C5	C4	105.930	C3	C5	H10	128.032
C4	C5	H10	126.038	C4	C6	O7	125.362
C4	C6	H11	112.758	C5	C3	H9	128.116
C5	C4	C6	129.755	O7	C6	H11	121.880

Electronic energy levels

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

Number	Element	Mulliken
1	O	0.064
2	C	-0.281
3	C	-0.248
4	C	-0.003
5	C	-0.188
6	C	-0.416
7	O	-0.081
8	H	0.296
9	H	0.330
10	H	0.347
11	H	0.180

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

	x	y	z	Total
	-4.217	-1.048	0.000	4.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.768	-3.358	0.000
y	-3.358	-32.458	0.000
z	0.000	0.000	-40.975

Traceless
	x	y	z
x	-7.052	-3.358	0.000
y	-3.358	9.913	0.000
z	0.000	0.000	-2.861

Polar
3z²-r²	-5.722
x²-y²	-11.310
xy	-3.358
xz	0.000
yz	0.000

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

	x	y	z
x	11.020	1.948	0.000
y	1.948	10.423	0.000
z	0.000	0.000	4.088

<r²> (average value of r²) Å²

<r²>	152.718
(<r²>)^1/2	12.358

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-62.577742
Energy at 298.15K	-62.582541
HF Energy	-62.577742
Nuclear repulsion energy	137.327873

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'	3307	3307	2.96	150.41	0.20	0.33
2	A'	3295	3295	0.36	23.12	0.48	0.65
3	A'	3276	3276	1.77	71.46	0.73	0.85
4	A'	3001	3001	110.23	123.45	0.33	0.49
5	A'	1806	1806	337.84	127.38	0.32	0.48
6	A'	1650	1650	70.73	46.75	0.36	0.53
7	A'	1534	1534	99.34	201.02	0.30	0.46
8	A'	1460	1460	4.97	11.95	0.72	0.84
9	A'	1409	1409	11.92	21.29	0.38	0.55
10	A'	1275	1275	28.49	7.54	0.20	0.33
11	A'	1260	1260	1.34	5.36	0.61	0.76
12	A'	1198	1198	19.68	5.67	0.14	0.25
13	A'	1121	1121	30.71	14.71	0.39	0.56
14	A'	1033	1033	42.05	5.20	0.29	0.45
15	A'	966	966	7.61	5.79	0.24	0.38
16	A'	883	883	7.64	10.08	0.75	0.86
17	A'	746	746	76.62	2.76	0.68	0.81
18	A'	491	491	1.21	6.35	0.38	0.55
19	A'	199	199	7.18	0.49	0.41	0.58
20	A"	1016	1016	1.01	3.68	0.75	0.86
21	A"	944	944	3.02	0.19	0.75	0.86
22	A"	887	887	16.12	6.14	0.75	0.86
23	A"	802	802	82.86	5.48	0.75	0.86
24	A"	638	638	0.25	2.96	0.75	0.86
25	A"	601	601	11.33	0.24	0.75	0.86
26	A"	253	253	18.53	1.48	0.75	0.86
27	A"	156	156	3.80	1.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17604.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17604.5 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 wB97X-D/CEP-31G*

A	B	C
0.26795	0.06691	0.05354

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	1.263	-0.253
C2	1.122	-1.601
C3	-0.218	-1.963
C4	0.000	0.285
C5	-0.955	-0.724
C6	-0.108	1.763
O7	-1.178	2.360
H8	2.045	-2.173
H9	-0.612	-2.976
H10	-2.030	-0.571
H11	0.868	2.302

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3549	2.2619	1.3728	2.2670	2.4384	3.5752	2.0731	3.3054	3.3080	2.5850
C2	1.3549		1.3878	2.1946	2.2541	3.5819	4.5796	1.0860	2.2127	3.3156	3.9105
C3	2.2619	1.3878		2.2592	1.4418	3.7281	4.4283	2.2722	1.0864	2.2849	4.4007
C4	1.3728	2.1946	2.2592		1.3896	1.4818	2.3853	3.1978	3.3180	2.2033	2.1948
C5	2.2670	2.2541	1.4418	1.3896		2.6275	3.0920	3.3313	2.2775	1.0858	3.5321
C6	2.4384	3.5819	3.7281	1.4818	2.6275		1.2243	4.4868	4.7656	3.0238	1.1145
O7	3.5752	4.5796	4.4283	2.3853	3.0920	1.2243		5.5615	5.3654	3.0527	2.0460
H8	2.0731	1.0860	2.2722	3.1978	3.3313	4.4868	5.5615		2.7752	4.3782	4.6269
H9	3.3054	2.2127	1.0864	3.3180	2.2775	4.7656	5.3654	2.7752		2.7912	5.4806
H10	3.3080	3.3156	2.2849	2.2033	1.0858	3.0238	3.0527	4.3782	2.7912		4.0804
H11	2.5850	3.9105	4.4007	2.1948	3.5321	1.1145	2.0460	4.6269	5.4806	4.0804

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.110	O1	C2	H8	115.842
O1	C4	C5	110.302	O1	C4	C6	117.292
C2	O1	C4	107.134	C2	C3	C5	105.605
C2	C3	H9	126.410	C3	C2	H8	133.049
C3	C5	C4	105.850	C3	C5	H10	128.830
C4	C5	H10	125.321	C4	C6	O7	123.351
C4	C6	H11	114.683	C5	C3	H9	127.985
C5	C4	C6	132.406	O7	C6	H11	121.966

Electronic energy levels

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

Number	Element	Mulliken
1	O	0.038
2	C	-0.292
3	C	-0.250
4	C	-0.189
5	C	-0.124
6	C	-0.230
7	O	-0.097
8	H	0.294
9	H	0.330
10	H	0.359
11	H	0.161

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

	x	y	z	Total
	1.750	-3.217	0.000	3.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.012	4.574	0.000
y	4.574	-39.079	0.000
z	0.000	0.000	-40.917

Traceless
	x	y	z
x	1.987	4.574	0.000
y	4.574	0.385	0.000
z	0.000	0.000	-2.372

Polar
3z²-r²	-4.744
x²-y²	1.068
xy	4.574
xz	0.000
yz	0.000

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

	x	y	z
x	8.985	-1.189	0.000
y	-1.189	12.344	0.000
z	0.000	0.000	4.036

<r²> (average value of r²) Å²

<r²>	154.325
(<r²>)^1/2	12.423

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)