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 PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.093134
Energy at 298.15K	-343.097866
HF Energy	-343.093134
Nuclear repulsion energy	270.528743

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 PBEPBEultrafine/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'	3207	3207	0.03	184.70	0.11	0.20
2	A'	3189	3189	0.12	48.56	0.42	0.59
3	A'	3180	3180	0.92	88.77	0.70	0.82
4	A'	2801	2801	111.09	156.89	0.31	0.47
5	A'	1701	1701	322.12	123.53	0.34	0.50
6	A'	1551	1551	8.72	3.18	0.57	0.73
7	A'	1464	1464	41.37	84.47	0.28	0.43
8	A'	1392	1392	31.71	29.49	0.44	0.61
9	A'	1346	1346	0.45	19.79	0.11	0.19
10	A'	1262	1262	41.27	6.87	0.46	0.63
11	A'	1207	1207	0.76	8.45	0.26	0.41
12	A'	1156	1156	4.53	2.35	0.10	0.18
13	A'	1080	1080	10.87	13.37	0.15	0.26
14	A'	1015	1015	41.03	2.46	0.43	0.61
15	A'	916	916	16.10	9.16	0.10	0.18
16	A'	872	872	9.79	6.36	0.74	0.85
17	A'	747	747	56.54	2.19	0.51	0.67
18	A'	488	488	0.78	10.18	0.28	0.44
19	A'	197	197	4.99	1.00	0.67	0.80
20	A"	968	968	0.40	2.08	0.75	0.86
21	A"	869	869	0.93	0.85	0.75	0.86
22	A"	812	812	5.52	0.08	0.75	0.86
23	A"	751	751	62.45	0.27	0.75	0.86
24	A"	642	642	0.09	1.15	0.75	0.86
25	A"	593	593	7.39	0.15	0.75	0.86
26	A"	292	292	10.98	0.52	0.75	0.86
27	A"	133	133	1.01	1.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16915.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16915.3 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.27040	0.06938	0.05522

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.524	-0.901
C2	-0.527	-1.756
C3	-1.719	-1.077
C4	0.000	0.370
C5	-1.379	0.301
C6	0.893	1.516
O7	2.113	1.472
H8	-0.275	-2.811
H9	-2.711	-1.518
H10	-2.055	1.151
H11	0.338	2.488

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3548	2.2506	1.3740	2.2509	2.4441	2.8551	2.0706	3.2933	3.2955	3.3938
C2	1.3548		1.3724	2.1896	2.2267	3.5660	4.1693	1.0848	2.1972	3.2839	4.3310
C3	2.2506	1.3724		2.2472	1.4199	3.6805	4.6027	2.2568	1.0847	2.2530	4.1163
C4	1.3740	2.1896	2.2472		1.3808	1.4527	2.3831	3.1923	3.3030	2.1985	2.1453
C5	2.2509	2.2267	1.4199	1.3808		2.5759	3.6830	3.3023	2.2542	1.0856	2.7803
C6	2.4441	3.5660	3.6805	1.4527	2.5759		1.2212	4.4812	4.7101	2.9702	1.1196
O7	2.8551	4.1693	4.6027	2.3831	3.6830	1.2212		4.9031	5.6749	4.1805	2.0457
H8	2.0706	1.0848	2.2568	3.1923	3.3023	4.4812	4.9031		2.7583	4.3433	5.3342
H9	3.2933	2.1972	1.0847	3.3030	2.2542	4.7101	5.6749	2.7583		2.7476	5.0338
H10	3.2955	3.2839	2.2530	2.1985	1.0856	2.9702	4.1805	4.3433	2.7476		2.7412
H11	3.3938	4.3310	4.1163	2.1453	2.7803	1.1196	2.0457	5.3342	5.0338	2.7412

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.223	O1	C2	H8	115.712
O1	C4	C5	109.589	O1	C4	C6	119.662
C2	O1	C4	106.718	C2	C3	C5	105.761
C2	C3	H9	126.417	C3	C2	H8	133.065
C3	C5	C4	106.709	C3	C5	H10	127.616
C4	C5	H10	125.676	C4	C6	O7	125.844
C4	C6	H11	112.380	C5	C3	H9	127.821
C5	C4	C6	130.750	O7	C6	H11	121.776

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.137
2	C	0.007
3	C	-0.135
4	C	0.190
5	C	-0.163
6	C	0.016
7	O	-0.242
8	H	0.143
9	H	0.135
10	H	0.135
11	H	0.050

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

	x	y	z	Total
	-3.995	-1.430	0.000	4.243
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.059	-3.095	0.000
y	-3.095	-34.600	0.000
z	0.000	0.000	-41.290

Traceless
	x	y	z
x	-6.114	-3.095	0.000
y	-3.095	8.075	0.000
z	0.000	0.000	-1.961

Polar
3z²-r²	-3.922
x²-y²	-9.459
xy	-3.095
xz	0.000
yz	0.000

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

	x	y	z
x	12.013	2.301	0.000
y	2.301	12.233	0.000
z	0.000	0.000	5.425

<r²> (average value of r²) Å²

<r²>	192.384
(<r²>)^1/2	13.870

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-343.093996
Energy at 298.15K	-343.098705
HF Energy	-343.093996
Nuclear repulsion energy	269.725257

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 PBEPBEultrafine/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'	3207	3207	0.19	195.72	0.11	0.19
2	A'	3197	3197	0.65	25.32	0.57	0.73
3	A'	3182	3182	0.65	92.05	0.73	0.84
4	A'	2819	2819	102.69	166.84	0.31	0.48
5	A'	1696	1696	261.79	97.27	0.36	0.53
6	A'	1558	1558	60.24	13.34	0.36	0.53
7	A'	1455	1455	103.29	146.92	0.27	0.42
8	A'	1401	1401	0.24	5.31	0.64	0.78
9	A'	1358	1358	11.94	25.48	0.36	0.53
10	A'	1235	1235	21.58	4.52	0.34	0.51
11	A'	1180	1180	1.94	1.77	0.52	0.68
12	A'	1150	1150	9.51	4.45	0.09	0.17
13	A'	1086	1086	23.99	16.83	0.14	0.25
14	A'	1008	1008	38.46	0.95	0.34	0.51
15	A'	931	931	5.51	9.85	0.13	0.23
16	A'	872	872	6.14	5.56	0.73	0.84
17	A'	736	736	63.81	3.52	0.51	0.67
18	A'	485	485	0.70	8.57	0.31	0.48
19	A'	200	200	6.30	0.32	0.38	0.55
20	A"	977	977	0.28	3.02	0.75	0.86
21	A"	878	878	1.24	0.72	0.75	0.86
22	A"	817	817	7.71	0.01	0.75	0.86
23	A"	748	748	57.66	0.45	0.75	0.86
24	A"	630	630	0.14	0.35	0.75	0.86
25	A"	595	595	10.01	0.24	0.75	0.86
26	A"	250	250	11.45	1.79	0.75	0.86
27	A"	156	156	1.79	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16902.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16902.4 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.27163	0.06774	0.05422

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.250	-0.296
C2	1.051	-1.636
C3	-0.289	-1.934
C4	0.000	0.291
C5	-0.970	-0.689
C6	-0.044	1.744
O7	-1.079	2.395
H8	1.948	-2.247
H9	-0.726	-2.927
H10	-2.039	-0.508
H11	0.962	2.232

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3546	2.2473	1.3809	2.2540	2.4154	3.5591	2.0721	3.2900	3.2959	2.5442
C2	1.3546		1.3735	2.1956	2.2323	3.5529	4.5599	1.0846	2.1965	3.2903	3.8690
C3	2.2473	1.3735		2.2438	1.4187	3.6855	4.4006	2.2589	1.0850	2.2572	4.3494
C4	1.3809	2.1956	2.2438		1.3788	1.4529	2.3646	3.1996	3.2992	2.1905	2.1658
C5	2.2540	2.2323	1.4187	1.3788		2.6026	3.0861	3.3075	2.2516	1.0847	3.5016
C6	2.4154	3.5529	3.6855	1.4529	2.6026		1.2231	4.4601	4.7201	3.0085	1.1182
O7	3.5591	4.5599	4.4006	2.3646	3.0861	1.2231		5.5420	5.3342	3.0582	2.0475
H8	2.0721	1.0846	2.2589	3.1996	3.3075	4.4601	5.5420		2.7583	4.3498	4.5861
H9	3.2900	2.1965	1.0850	3.2992	2.2516	4.7201	5.3342	2.7583		2.7527	5.4279
H10	3.2959	3.2903	2.2572	2.1905	1.0847	3.0085	3.0582	4.3498	2.7527		4.0639
H11	2.5442	3.8690	4.3494	2.1658	3.5016	1.1182	2.0475	4.5861	5.4279	4.0639

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	115.872
O1	C4	C5	109.520	O1	C4	C6	116.914
C2	O1	C4	106.761	C2	C3	C5	106.147
C2	C3	H9	126.220	C3	C2	H8	133.201
C3	C5	C4	106.645	C3	C5	H10	128.247
C4	C5	H10	125.108	C4	C6	O7	123.942
C4	C6	H11	114.148	C5	C3	H9	127.634
C5	C4	C6	133.566	O7	C6	H11	121.910

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.158
2	C	-0.003
3	C	-0.111
4	C	0.174
5	C	-0.171
6	C	0.050
7	O	-0.255
8	H	0.144
9	H	0.134
10	H	0.142
11	H	0.056

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

	x	y	z	Total
	1.440	-3.457	0.000	3.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.726	3.847	0.000
y	3.847	-40.734	0.000
z	0.000	0.000	-41.254

Traceless
	x	y	z
x	2.267	3.847	0.000
y	3.847	-0.744	0.000
z	0.000	0.000	-1.524

Polar
3z²-r²	-3.047
x²-y²	2.007
xy	3.847
xz	0.000
yz	0.000

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

	x	y	z
x	9.938	-1.216	0.000
y	-1.216	14.305	0.000
z	0.000	0.000	5.394

<r²> (average value of r²) Å²

<r²>	194.691
(<r²>)^1/2	13.953

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)