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/cc-pVDZ

	hartrees
Energy at 0K	-342.980718
Energy at 298.15K	-342.985436
HF Energy	-342.980718
Nuclear repulsion energy	269.466561

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/cc-pVDZ

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'	3215	3196	0.02	186.51	0.12	0.22
2	A'	3197	3178	0.07	47.87	0.42	0.60
3	A'	3186	3167	1.06	98.94	0.72	0.84
4	A'	2783	2767	134.79	162.59	0.32	0.48
5	A'	1727	1717	284.21	98.52	0.34	0.51
6	A'	1561	1552	7.59	3.04	0.49	0.65
7	A'	1474	1465	42.31	80.42	0.32	0.49
8	A'	1393	1385	26.19	22.72	0.47	0.64
9	A'	1339	1331	0.20	11.95	0.11	0.20
10	A'	1272	1264	39.35	7.28	0.34	0.51
11	A'	1196	1190	0.24	6.67	0.39	0.56
12	A'	1158	1151	4.55	2.18	0.22	0.36
13	A'	1074	1068	12.31	11.29	0.22	0.37
14	A'	1002	996	40.18	3.24	0.47	0.64
15	A'	915	910	15.38	8.29	0.14	0.25
16	A'	866	861	7.74	6.21	0.75	0.86
17	A'	744	740	53.25	1.99	0.52	0.69
18	A'	487	484	0.84	9.47	0.33	0.50
19	A'	190	189	4.12	0.91	0.69	0.81
20	A"	969	963	0.03	5.10	0.75	0.86
21	A"	864	859	0.73	0.97	0.75	0.86
22	A"	803	798	4.61	0.32	0.75	0.86
23	A"	746	742	49.56	0.70	0.75	0.86
24	A"	640	636	0.21	3.21	0.75	0.86
25	A"	590	587	6.31	0.16	0.75	0.86
26	A"	292	290	8.63	0.75	0.75	0.86
27	A"	135	134	0.65	2.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16907.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16809.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.26746	0.06903	0.05487

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.522	-0.903
C2	-0.536	-1.755
C3	-1.734	-1.070
C4	0.000	0.372
C5	-1.387	0.313
C6	0.907	1.514
O7	2.132	1.454
H8	-0.282	-2.820
H9	-2.735	-1.511
H10	-2.065	1.173
H11	0.348	2.498

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3582	2.2616	1.3775	2.2624	2.4477	2.8544	2.0785	3.3132	3.3159	3.4051
C2	1.3582		1.3803	2.1940	2.2364	3.5740	4.1732	1.0941	2.2132	3.3031	4.3441
C3	2.2616	1.3803		2.2554	1.4258	3.6954	4.6168	2.2735	1.0942	2.2670	4.1309
C4	1.3775	2.1940	2.2554		1.3878	1.4587	2.3905	3.2043	3.3210	2.2143	2.1540
C5	2.2624	2.2364	1.4258	1.3878		2.5896	3.6988	3.3215	2.2684	1.0950	2.7898
C6	2.4477	3.5740	3.6954	1.4587	2.5896		1.2257	4.4943	4.7353	2.9916	1.1316
O7	2.8544	4.1732	4.6168	2.3905	3.6988	1.2257		4.9083	5.6991	4.2056	2.0667
H8	2.0785	1.0941	2.2735	3.2043	3.3215	4.4943	4.9083		2.7805	4.3722	5.3548
H9	3.3132	2.2132	1.0942	3.3210	2.2684	4.7353	5.6991	2.7805		2.7662	5.0574
H10	3.3159	3.3031	2.2670	2.2143	1.0950	2.9916	4.2056	4.3722	2.7662		2.7524
H11	3.4051	4.3441	4.1309	2.1540	2.7898	1.1316	2.0667	5.3548	5.0574	2.7524

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.348	O1	C2	H8	115.482
O1	C4	C5	109.791	O1	C4	C6	119.285
C2	O1	C4	106.640	C2	C3	C5	105.667
C2	C3	H9	126.472	C3	C2	H8	133.171
C3	C5	C4	106.554	C3	C5	H10	127.647
C4	C5	H10	125.799	C4	C6	O7	125.656
C4	C6	H11	111.894	C5	C3	H9	127.861
C5	C4	C6	130.924	O7	C6	H11	122.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.116
2	C	0.115
3	C	-0.004
4	C	0.093
5	C	-0.018
6	C	0.119
7	O	-0.177
8	H	0.016
9	H	-0.001
10	H	-0.006
11	H	-0.020

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

	x	y	z	Total
	-3.574	-1.371	0.000	3.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.813	-2.731	0.000
y	-2.731	-34.347	0.000
z	0.000	0.000	-40.783

Traceless
	x	y	z
x	-5.248	-2.731	0.000
y	-2.731	7.451	0.000
z	0.000	0.000	-2.203

Polar
3z²-r²	-4.406
x²-y²	-8.466
xy	-2.731
xz	0.000
yz	0.000

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

	x	y	z
x	11.040	2.128	0.000
y	2.128	11.416	0.000
z	0.000	0.000	3.678

<r²> (average value of r²) Å²

<r²>	193.085
(<r²>)^1/2	13.896

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-342.982491
Energy at 298.15K	-342.987211
HF Energy	-342.982491
Nuclear repulsion energy	268.749712

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/cc-pVDZ

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'	3216	3197	0.22	199.19	0.12	0.21
2	A'	3207	3188	0.61	23.06	0.71	0.83
3	A'	3189	3170	0.72	102.41	0.73	0.84
4	A'	2806	2790	129.88	181.12	0.33	0.50
5	A'	1720	1710	233.07	76.76	0.37	0.54
6	A'	1570	1561	57.28	14.77	0.34	0.51
7	A'	1467	1458	88.23	123.11	0.31	0.47
8	A'	1401	1393	0.17	6.55	0.72	0.84
9	A'	1353	1345	10.93	17.29	0.38	0.55
10	A'	1231	1224	21.03	4.27	0.32	0.49
11	A'	1188	1181	0.86	1.97	0.70	0.82
12	A'	1149	1142	7.60	1.94	0.15	0.27
13	A'	1081	1075	24.24	15.54	0.19	0.32
14	A'	993	987	42.08	1.10	0.44	0.61
15	A'	929	924	4.44	7.93	0.18	0.30
16	A'	866	860	4.52	5.64	0.74	0.85
17	A'	735	731	56.89	3.27	0.54	0.70
18	A'	485	482	0.78	8.39	0.39	0.56
19	A'	195	194	5.99	0.20	0.37	0.54
20	A"	981	975	0.08	6.56	0.75	0.86
21	A"	875	870	1.05	1.23	0.75	0.86
22	A"	810	806	7.18	0.81	0.75	0.86
23	A"	743	739	44.55	0.65	0.75	0.86
24	A"	631	628	0.03	1.12	0.75	0.86
25	A"	593	590	9.06	0.51	0.75	0.86
26	A"	258	256	9.37	2.16	0.75	0.86
27	A"	160	159	1.05	1.86	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16914.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16816.7 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/cc-pVDZ

A	B	C
0.26811	0.06756	0.05396

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.272	-0.245
C2	1.122	-1.596
C3	-0.214	-1.947
C4	0.000	0.295
C5	-0.942	-0.722
C6	-0.118	1.748
O7	-1.194	2.341
H8	2.050	-2.175
H9	-0.616	-2.965
H10	-2.025	-0.574
H11	0.875	2.286

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3590	2.2598	1.3821	2.2648	2.4302	3.5731	2.0804	3.3112	3.3142	2.5621
C2	1.3590		1.3814	2.1982	2.2407	3.5662	4.5670	1.0940	2.2123	3.3090	3.8897
C3	2.2598	1.3814		2.2520	1.4246	3.6962	4.3984	2.2756	1.0944	2.2729	4.3711
C4	1.3821	2.1982	2.2520		1.3860	1.4580	2.3688	3.2094	3.3175	2.2040	2.1752
C5	2.2648	2.2407	1.4246	1.3860		2.6038	3.0735	3.3256	2.2665	1.0939	3.5144
C6	2.4302	3.5662	3.6962	1.4580	2.6038		1.2278	4.4820	4.7393	3.0048	1.1298
O7	3.5731	4.5670	4.3984	2.3688	3.0735	1.2278		5.5597	5.3375	3.0313	2.0693
H8	2.0804	1.0940	2.2756	3.2094	3.3256	4.4820	5.5597		2.7805	4.3786	4.6129
H9	3.3112	2.2123	1.0944	3.3175	2.2665	4.7393	5.3375	2.7805		2.7758	5.4588
H10	3.3142	3.3090	2.2729	2.2040	1.0939	3.0048	3.0313	4.3786	2.7758		4.0735
H11	2.5621	3.8897	4.3711	2.1752	3.5144	1.1298	2.0693	4.6129	5.4588	4.0735

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.094	O1	C2	H8	115.591
O1	C4	C5	109.811	O1	C4	C6	117.644
C2	O1	C4	106.629	C2	C3	C5	105.974
C2	C3	H9	126.257	C3	C2	H8	133.315
C3	C5	C4	106.492	C3	C5	H10	128.497
C4	C5	H10	125.012	C4	C6	O7	123.533
C4	C6	H11	113.792	C5	C3	H9	127.769
C5	C4	C6	132.545	O7	C6	H11	122.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.133
2	C	0.110
3	C	-0.001
4	C	0.064
5	C	0.003
6	C	0.139
7	O	-0.181
8	H	0.014
9	H	-0.001
10	H	-0.002
11	H	-0.011

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

	x	y	z	Total
	1.448	-3.108	0.000	3.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.281	3.231	0.000
y	3.231	-39.535	0.000
z	0.000	0.000	-40.757

Traceless
	x	y	z
x	1.866	3.231	0.000
y	3.231	-0.016	0.000
z	0.000	0.000	-1.850

Polar
3z²-r²	-3.699
x²-y²	1.254
xy	3.231
xz	0.000
yz	0.000

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

	x	y	z
x	9.284	-1.217	0.000
y	-1.217	13.200	0.000
z	0.000	0.000	3.669

<r²> (average value of r²) Å²

<r²>	195.115
(<r²>)^1/2	13.968

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)