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 PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-342.989765
Energy at 298.15K	-342.994661
HF Energy	-342.989765
Nuclear repulsion energy	271.970997

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 PBE1PBE/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'	3309	3182	0.06	160.89	0.12	0.22
2	A'	3289	3163	0.41	44.68	0.42	0.60
3	A'	3278	3152	0.88	86.98	0.69	0.82
4	A'	2924	2812	111.49	145.23	0.31	0.48
5	A'	1826	1756	329.81	121.81	0.34	0.50
6	A'	1638	1575	8.58	10.23	0.42	0.59
7	A'	1538	1478	49.15	102.40	0.31	0.47
8	A'	1452	1396	38.49	33.37	0.44	0.61
9	A'	1393	1339	1.66	11.60	0.10	0.19
10	A'	1333	1281	40.72	8.99	0.33	0.50
11	A'	1252	1204	2.03	8.60	0.52	0.68
12	A'	1211	1164	6.41	3.27	0.13	0.23
13	A'	1117	1074	13.65	10.94	0.32	0.48
14	A'	1034	994	44.87	3.98	0.34	0.51
15	A'	961	924	16.71	5.37	0.12	0.21
16	A'	900	865	9.48	6.90	0.74	0.85
17	A'	773	744	62.37	1.25	0.70	0.82
18	A'	505	485	1.15	7.68	0.32	0.49
19	A'	197	189	5.18	0.93	0.67	0.80
20	A"	1018	979	0.06	4.77	0.75	0.86
21	A"	907	872	1.05	1.06	0.75	0.86
22	A"	851	818	3.38	0.14	0.75	0.86
23	A"	783	753	56.76	0.42	0.75	0.86
24	A"	666	640	0.62	2.96	0.75	0.86
25	A"	614	590	7.72	0.20	0.75	0.86
26	A"	299	287	11.45	0.59	0.75	0.86
27	A"	139	133	1.08	1.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17601.8 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 16924.1 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 PBE1PBE/cc-pVDZ

A	B	C
0.27279	0.07023	0.05585

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.510	-0.893
C2	-0.533	-1.738
C3	-1.721	-1.061
C4	0.000	0.366
C5	-1.373	0.316
C6	0.907	1.503
O7	2.115	1.434
H8	-0.285	-2.796
H9	-2.716	-1.499
H10	-2.043	1.173
H11	0.365	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3424	2.2377	1.3583	2.2377	2.4286	2.8268	2.0622	3.2821	3.2840	3.3783
C2	1.3424		1.3677	2.1703	2.2194	3.5463	4.1320	1.0863	2.1958	3.2790	4.3145
C3	2.2377	1.3677		2.2357	1.4208	3.6714	4.5761	2.2521	1.0864	2.2565	4.1114
C4	1.3583	2.1703	2.2357		1.3734	1.4543	2.3694	3.1743	3.2940	2.1964	2.1474
C5	2.2377	2.2194	1.4208	1.3734		2.5695	3.6621	3.2966	2.2579	1.0874	2.7763
C6	2.4286	3.5463	3.6714	1.4543	2.5695		1.2101	4.4608	4.7042	2.9680	1.1191
O7	2.8268	4.1320	4.5761	2.3694	3.6621	1.2101		4.8633	5.6510	4.1659	2.0399
H8	2.0622	1.0863	2.2521	3.1743	3.2966	4.4608	4.8633		2.7549	4.3401	5.3176
H9	3.2821	2.1958	1.0864	3.2940	2.2579	4.7042	5.6510	2.7549		2.7546	5.0332
H10	3.2840	3.2790	2.2565	2.1964	1.0874	2.9680	4.1659	4.3401	2.7546		2.7406
H11	3.3783	4.3145	4.1114	2.1474	2.7763	1.1191	2.0399	5.3176	5.0332	2.7406

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.315	O1	C2	H8	115.825
O1	C4	C5	109.998	O1	C4	C6	119.374
C2	O1	C4	106.950	C2	C3	C5	105.466
C2	C3	H9	126.569	C3	C2	H8	132.860
C3	C5	C4	106.270	C3	C5	H10	127.732
C4	C5	H10	125.998	C4	C6	O7	125.306
C4	C6	H11	112.467	C5	C3	H9	127.966
C5	C4	C6	130.628	O7	C6	H11	122.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.158
2	C	0.123
3	C	-0.041
4	C	0.082
5	C	-0.042
6	C	0.168
7	O	-0.211
8	H	0.037
9	H	0.022
10	H	0.018
11	H	0.001

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

	x	y	z	Total
	-3.699	-1.170	0.000	3.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.030	-2.800	0.000
y	-2.800	-33.631	0.000
z	0.000	0.000	-40.817

Traceless
	x	y	z
x	-5.805	-2.800	0.000
y	-2.800	8.292	0.000
z	0.000	0.000	-2.487

Polar
3z²-r²	-4.973
x²-y²	-9.398
xy	-2.800
xz	0.000
yz	0.000

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

	x	y	z
x	10.592	1.884	0.000
y	1.884	10.651	0.000
z	0.000	0.000	3.641

<r²> (average value of r²) Å²

<r²>	190.065
(<r²>)^1/2	13.786

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-342.991495
Energy at 298.15K	-342.996388
HF Energy	-342.991495
Nuclear repulsion energy	271.192399

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 PBE1PBE/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'	3310	3182	0.17	172.08	0.12	0.21
2	A'	3299	3172	1.58	21.82	0.53	0.70
3	A'	3282	3156	0.54	90.18	0.73	0.85
4	A'	2943	2829	106.96	161.16	0.32	0.48
5	A'	1820	1750	275.57	92.81	0.36	0.53
6	A'	1646	1583	59.39	28.48	0.36	0.53
7	A'	1530	1471	104.19	162.73	0.30	0.46
8	A'	1459	1403	2.52	10.04	0.74	0.85
9	A'	1404	1350	13.65	18.40	0.38	0.55
10	A'	1280	1231	21.78	4.57	0.20	0.34
11	A'	1260	1211	4.66	3.97	0.73	0.85
12	A'	1197	1151	10.88	2.59	0.12	0.22
13	A'	1125	1081	27.17	14.74	0.29	0.44
14	A'	1026	986	45.36	2.11	0.25	0.40
15	A'	974	937	5.18	5.33	0.17	0.29
16	A'	899	864	5.69	6.15	0.75	0.86
17	A'	762	732	68.53	2.71	0.63	0.77
18	A'	503	484	1.07	6.33	0.38	0.55
19	A'	202	194	6.68	0.26	0.37	0.54
20	A"	1029	989	0.15	6.24	0.75	0.86
21	A"	916	881	1.42	1.38	0.75	0.86
22	A"	858	825	4.96	0.24	0.75	0.86
23	A"	782	752	52.50	0.47	0.75	0.86
24	A"	657	632	0.32	1.17	0.75	0.86
25	A"	616	592	10.88	0.50	0.75	0.86
26	A"	261	251	12.02	1.82	0.75	0.86
27	A"	164	158	1.95	1.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17600.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 16922.6 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 PBE1PBE/cc-pVDZ

A	B	C
0.27385	0.06864	0.05488

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.256	-0.241
C2	1.118	-1.577
C3	-0.203	-1.935
C4	0.000	0.288
C5	-0.933	-0.717
C6	-0.123	1.737
O7	-1.186	2.318
H8	2.040	-2.150
H9	-0.596	-2.948
H10	-2.010	-0.573
H11	0.856	2.277

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3436	2.2360	1.3629	2.2404	2.4111	3.5376	2.0642	3.2802	3.2827	2.5496
C2	1.3436		1.3685	2.1746	2.2239	3.5389	4.5260	1.0861	2.1946	3.2848	3.8634
C3	2.2360	1.3685		2.2324	1.4198	3.6731	4.3656	2.2540	1.0866	2.2626	4.3434
C4	1.3629	2.1746	2.2324		1.3717	1.4542	2.3515	3.1794	3.2906	2.1865	2.1656
C5	2.2404	2.2239	1.4198	1.3717		2.5847	3.0462	3.3009	2.2562	1.0863	3.4883
C6	2.4111	3.5389	3.6731	1.4542	2.5847		1.2120	4.4486	4.7091	2.9829	1.1179
O7	3.5376	4.5260	4.3656	2.3515	3.0462	1.2120		5.5118	5.2995	3.0064	2.0427
H8	2.0642	1.0861	2.2540	3.1794	3.3009	4.4486	5.5118		2.7547	4.3466	4.5831
H9	3.2802	2.1946	1.0866	3.2906	2.2562	4.7091	5.2995	2.7547		2.7641	5.4234
H10	3.2827	3.2848	2.2626	2.1865	1.0863	2.9829	3.0064	4.3466	2.7641		4.0419
H11	2.5496	3.8634	4.3434	2.1656	3.4883	1.1179	2.0427	4.5831	5.4234	4.0419

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.065	O1	C2	H8	115.921
O1	C4	C5	110.032	O1	C4	C6	117.677
C2	O1	C4	106.927	C2	C3	C5	105.784
C2	C3	H9	126.351	C3	C2	H8	133.015
C3	C5	C4	106.192	C3	C5	H10	128.573
C4	C5	H10	125.235	C4	C6	O7	123.500
C4	C6	H11	114.050	C5	C3	H9	127.865
C5	C4	C6	132.291	O7	C6	H11	122.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.177
2	C	0.117
3	C	-0.038
4	C	0.051
5	C	-0.017
6	C	0.186
7	O	-0.214
8	H	0.035
9	H	0.022
10	H	0.024
11	H	0.012

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

	x	y	z	Total
	1.539	-3.029	0.000	3.397
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.181	3.573	0.000
y	3.573	-39.231	0.000
z	0.000	0.000	-40.789

Traceless
	x	y	z
x	1.829	3.573	0.000
y	3.573	0.254	0.000
z	0.000	0.000	-2.083

Polar
3z²-r²	-4.167
x²-y²	1.050
xy	3.573
xz	0.000
yz	0.000

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

	x	y	z
x	8.925	-1.122	0.000
y	-1.122	12.314	0.000
z	0.000	0.000	3.632

<r²> (average value of r²) Å²

<r²>	192.213
(<r²>)^1/2	13.864

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)