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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-343.260205
Energy at 298.15K	-343.264979
HF Energy	-343.260205
Nuclear repulsion energy	270.582100

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 B97D3/cc-pVTZ

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'	3225	3180	0.74	179.30	0.13	0.24
2	A'	3207	3162	0.68	51.38	0.44	0.61
3	A'	3197	3153	1.94	91.36	0.72	0.84
4	A'	2806	2767	131.40	164.54	0.32	0.48
5	A'	1709	1685	320.92	116.81	0.35	0.52
6	A'	1557	1535	8.60	3.55	0.54	0.70
7	A'	1471	1450	40.31	77.32	0.30	0.46
8	A'	1397	1378	35.67	35.42	0.39	0.56
9	A'	1365	1346	0.84	21.54	0.11	0.20
10	A'	1263	1245	39.42	7.31	0.58	0.73
11	A'	1216	1199	1.47	7.23	0.26	0.41
12	A'	1150	1133	3.90	3.83	0.13	0.23
13	A'	1083	1068	10.07	11.39	0.21	0.35
14	A'	1024	1010	39.90	2.51	0.39	0.56
15	A'	915	902	17.16	8.76	0.12	0.22
16	A'	890	878	10.62	6.43	0.71	0.83
17	A'	753	743	61.49	2.04	0.55	0.71
18	A'	494	487	0.72	9.68	0.30	0.46
19	A'	201	198	4.77	0.95	0.67	0.80
20	A"	976	963	0.07	2.39	0.75	0.86
21	A"	872	860	0.81	0.58	0.75	0.86
22	A"	814	802	6.42	0.06	0.75	0.86
23	A"	752	741	57.50	0.09	0.75	0.86
24	A"	640	631	0.34	1.86	0.75	0.86
25	A"	596	587	7.21	0.14	0.75	0.86
26	A"	291	287	10.96	0.63	0.75	0.86
27	A"	133	131	0.99	1.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16997.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 16759.8 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 B97D3/cc-pVTZ

A	B	C
0.27088	0.06930	0.05518

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.528	-0.902
C2	-0.521	-1.763
C3	-1.713	-1.086
C4	0.000	0.370
C5	-1.377	0.295
C6	0.886	1.521
O7	2.103	1.488
H8	-0.267	-2.812
H9	-2.700	-1.525
H10	-2.054	1.137
H11	0.322	2.484

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3569	2.2484	1.3774	2.2493	2.4491	2.8622	2.0691	3.2873	3.2898	3.3919
C2	1.3569		1.3705	2.1956	2.2281	3.5722	4.1776	1.0798	2.1915	3.2799	4.3291
C3	2.2484	1.3705		2.2483	1.4211	3.6808	4.6029	2.2517	1.0801	2.2491	4.1088
C4	1.3774	2.1956	2.2483		1.3787	1.4520	2.3816	3.1936	3.2986	2.1922	2.1378
C5	2.2493	2.2281	1.4211	1.3787		2.5732	3.6785	3.2991	2.2501	1.0808	2.7705
C6	2.4491	3.5722	3.6808	1.4520	2.5732		1.2178	4.4837	4.7046	2.9644	1.1158
O7	2.8622	4.1776	4.6029	2.3816	3.6785	1.2178		4.9100	5.6696	4.1715	2.0407
H8	2.0691	1.0798	2.2517	3.1936	3.2991	4.4837	4.9100		2.7521	4.3347	5.3285
H9	3.2873	2.1915	1.0801	3.2986	2.2501	4.7046	5.6696	2.7521		2.7396	5.0200
H10	3.2898	3.2799	2.2491	2.1922	1.0808	2.9644	4.1715	4.3347	2.7396		2.7305
H11	3.3919	4.3291	4.1088	2.1378	2.7705	1.1158	2.0407	5.3285	5.0200	2.7305

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.047	O1	C2	H8	115.762
O1	C4	C5	109.397	O1	C4	C6	119.874
C2	O1	C4	106.832	C2	C3	C5	105.894
C2	C3	H9	126.423	C3	C2	H8	133.191
C3	C5	C4	106.831	C3	C5	H10	127.518
C4	C5	H10	125.651	C4	C6	O7	126.039
C4	C6	H11	112.051	C5	C3	H9	127.683
C5	C4	C6	130.729	O7	C6	H11	121.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.095
2	C	0.019
3	C	-0.137
4	C	0.144
5	C	-0.146
6	C	0.089
7	O	-0.253
8	H	0.123
9	H	0.112
10	H	0.112
11	H	0.033

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

	x	y	z	Total
	-3.958	-1.439	0.000	4.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.650	-3.115	0.000
y	-3.115	-34.387	0.000
z	0.000	0.000	-40.834

Traceless
	x	y	z
x	-6.039	-3.115	0.000
y	-3.115	7.855	0.000
z	0.000	0.000	-1.816

Polar
3z²-r²	-3.632
x²-y²	-9.263
xy	-3.115
xz	0.000
yz	0.000

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

	x	y	z
x	11.655	2.255	0.000
y	2.255	12.002	0.000
z	0.000	0.000	4.882

<r²> (average value of r²) Å²

<r²>	192.206
(<r²>)^1/2	13.864

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-343.261358
Energy at 298.15K	-343.266113
HF Energy	-343.261358
Nuclear repulsion energy	269.837933

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 B97D3/cc-pVTZ

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'	3226	3181	0.91	192.46	0.13	0.23
2	A'	3217	3172	0.00	24.12	0.69	0.82
3	A'	3200	3155	1.61	96.45	0.72	0.84
4	A'	2832	2792	121.99	174.59	0.33	0.49
5	A'	1701	1677	254.75	89.25	0.37	0.54
6	A'	1564	1542	65.17	16.00	0.35	0.52
7	A'	1461	1441	101.71	140.49	0.28	0.44
8	A'	1411	1391	1.13	4.05	0.35	0.52
9	A'	1370	1351	13.81	31.96	0.37	0.54
10	A'	1246	1228	21.73	4.39	0.48	0.65
11	A'	1176	1160	6.24	0.69	0.72	0.84
12	A'	1148	1131	6.47	7.95	0.11	0.20
13	A'	1088	1073	23.79	13.83	0.21	0.35
14	A'	1017	1003	36.49	0.94	0.33	0.50
15	A'	930	917	6.77	9.36	0.14	0.25
16	A'	890	878	6.46	5.57	0.75	0.86
17	A'	746	736	68.94	3.32	0.55	0.71
18	A'	488	481	0.71	7.98	0.34	0.50
19	A'	205	202	6.22	0.27	0.38	0.55
20	A"	986	972	0.03	3.74	0.75	0.86
21	A"	882	869	1.07	0.65	0.75	0.86
22	A"	820	809	8.65	0.00	0.75	0.86
23	A"	748	737	52.44	0.22	0.75	0.86
24	A"	629	620	0.25	0.65	0.75	0.86
25	A"	598	589	10.10	0.30	0.75	0.86
26	A"	249	245	11.53	1.74	0.75	0.86
27	A"	156	154	1.65	1.33	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16991.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 16753.3 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 B97D3/cc-pVTZ

A	B	C
0.27226	0.06774	0.05424

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.252	-0.296
C2	1.054	-1.638
C3	-0.285	-1.933
C4	0.000	0.294
C5	-0.966	-0.687
C6	-0.049	1.745
O7	-1.085	2.390
H8	1.946	-2.247
H9	-0.722	-2.921
H10	-2.031	-0.508
H11	0.951	2.234

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3568	2.2458	1.3843	2.2525	2.4210	3.5606	2.0704	3.2845	3.2901	2.5481
C2	1.3568		1.3715	2.2011	2.2330	3.5589	4.5610	1.0797	2.1908	3.2856	3.8739
C3	2.2458	1.3715		2.2451	1.4198	3.6857	4.3961	2.2534	1.0803	2.2533	4.3467
C4	1.3843	2.2011	2.2451		1.3767	1.4521	2.3602	3.2004	3.2951	2.1835	2.1609
C5	2.2525	2.2330	1.4198	1.3767		2.5991	3.0789	3.3036	2.2476	1.0798	3.4941
C6	2.4210	3.5589	3.6857	1.4521	2.5991		1.2200	4.4630	4.7145	3.0005	1.1137
O7	3.5606	4.5610	4.3961	2.3602	3.0789	1.2200		5.5396	5.3233	3.0481	2.0425
H8	2.0704	1.0797	2.2534	3.2004	3.3036	4.4630	5.5396		2.7518	4.3405	4.5901
H9	3.2845	2.1908	1.0803	3.2951	2.2476	4.7145	5.3233	2.7518		2.7454	5.4200
H10	3.2901	3.2856	2.2533	2.1835	1.0798	3.0005	3.0481	4.3405	2.7454		4.0512
H11	2.5481	3.8739	4.3467	2.1609	3.4941	1.1137	2.0425	4.5901	5.4200	4.0512

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.802	O1	C2	H8	115.906
O1	C4	C5	109.339	O1	C4	C6	117.178
C2	O1	C4	106.829	C2	C3	C5	106.242
C2	C3	H9	126.231	C3	C2	H8	133.292
C3	C5	C4	106.788	C3	C5	H10	128.184
C4	C5	H10	125.029	C4	C6	O7	123.842
C4	C6	H11	114.093	C5	C3	H9	127.527
C5	C4	C6	133.484	O7	C6	H11	122.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.120
2	C	0.010
3	C	-0.126
4	C	0.140
5	C	-0.136
6	C	0.095
7	O	-0.260
8	H	0.122
9	H	0.111
10	H	0.123
11	H	0.041

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

	x	y	z	Total
	1.421	-3.418	0.000	3.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.466	3.774	0.000
y	3.774	-40.338	0.000
z	0.000	0.000	-40.806

Traceless
	x	y	z
x	2.105	3.774	0.000
y	3.774	-0.702	0.000
z	0.000	0.000	-1.404

Polar
3z²-r²	-2.808
x²-y²	1.871
xy	3.774
xz	0.000
yz	0.000

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

	x	y	z
x	9.682	-1.171	0.000
y	-1.171	13.970	0.000
z	0.000	0.000	4.862

<r²> (average value of r²) Å²

<r²>	194.344
(<r²>)^1/2	13.941

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)