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 B2PLYP/6-311G**

	hartrees
Energy at 0K	-343.120213
Energy at 298.15K	-343.125059
HF Energy	-342.762540
Nuclear repulsion energy	271.481141

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 B2PLYP/6-311G**

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'	3300	3300	0.05	148.23	0.15	0.26
2	A'	3278	3278	0.15	63.00	0.37	0.54
3	A'	3266	3266	1.39	78.44	0.68	0.81
4	A'	2927	2927	118.66	151.69	0.31	0.47
5	A'	1760	1760	286.13	130.12	0.33	0.50
6	A'	1602	1602	7.76	6.46	0.45	0.62
7	A'	1511	1511	42.88	92.14	0.32	0.48
8	A'	1433	1433	38.00	50.73	0.37	0.54
9	A'	1404	1404	0.09	19.83	0.12	0.22
10	A'	1302	1302	47.61	6.45	0.42	0.59
11	A'	1249	1249	2.16	9.09	0.39	0.56
12	A'	1195	1195	10.28	4.98	0.13	0.22
13	A'	1110	1110	7.81	10.84	0.37	0.54
14	A'	1046	1046	41.27	4.94	0.33	0.50
15	A'	949	949	18.04	5.95	0.11	0.21
16	A'	902	902	8.90	7.22	0.73	0.84
17	A'	768	768	68.17	1.73	0.75	0.86
18	A'	500	500	0.97	7.65	0.31	0.47
19	A'	201	201	5.25	1.03	0.67	0.80
20	A"	1015	1015	0.00	3.87	0.75	0.86
21	A"	876	876	0.77	1.03	0.75	0.86
22	A"	837	837	7.15	0.05	0.75	0.86
23	A"	774	774	65.49	0.13	0.75	0.86
24	A"	651	651	1.91	2.19	0.75	0.86
25	A"	602	602	6.72	0.12	0.75	0.86
26	A"	291	291	12.76	0.60	0.75	0.86
27	A"	134	134	1.19	1.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17440.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17440.2 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 B2PLYP/6-311G**

A	B	C
0.27215	0.06989	0.05561

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.509	-0.898
C2	-0.547	-1.743
C3	-1.728	-1.056
C4	0.000	0.369
C5	-1.373	0.322
C6	0.915	1.504
O7	2.125	1.429
H8	-0.305	-2.792
H9	-2.718	-1.483
H10	-2.035	1.174
H11	0.387	2.479

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3520	2.2427	1.3653	2.2427	2.4364	2.8327	2.0618	3.2790	3.2807	3.3797
C2	1.3520		1.3669	2.1813	2.2242	3.5608	4.1467	1.0769	2.1864	3.2743	4.3242
C3	2.2427	1.3669		2.2397	1.4231	3.6794	4.5846	2.2453	1.0775	2.2503	4.1194
C4	1.3653	2.1813	2.2397		1.3735	1.4580	2.3745	3.1759	3.2883	2.1884	2.1458
C5	2.2427	2.2242	1.4231	1.3735		2.5746	3.6683	3.2925	2.2509	1.0786	2.7836
C6	2.4364	3.5608	3.6794	1.4580	2.5746		1.2127	4.4664	4.7026	2.9680	1.1089
O7	2.8327	4.1467	4.5846	2.3745	3.6683	1.2127		4.8704	5.6502	4.1677	2.0313
H8	2.0618	1.0769	2.2453	3.1759	3.2925	4.4664	4.8704		2.7450	4.3268	5.3170
H9	3.2790	2.1864	1.0775	3.2883	2.2509	4.7026	5.6502	2.7450		2.7426	5.0333
H10	3.2807	3.2743	2.2503	2.1884	1.0786	2.9680	4.1677	4.3268	2.7426		2.7512
H11	3.3797	4.3242	4.1194	2.1458	2.7836	1.1089	2.0313	5.3170	5.0333	2.7512

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.149	O1	C2	H8	115.710
O1	C4	C5	109.945	O1	C4	C6	119.267
C2	O1	C4	106.786	C2	C3	C5	105.710
C2	C3	H9	126.476	C3	C2	H8	133.140
C3	C5	C4	106.410	C3	C5	H10	127.647
C4	C5	H10	125.942	C4	C6	O7	125.267
C4	C6	H11	112.720	C5	C3	H9	127.814
C5	C4	C6	130.788	O7	C6	H11	122.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.221
2	C	0.084
3	C	-0.163
4	C	0.097
5	C	-0.123
6	C	0.182
7	O	-0.279
8	H	0.123
9	H	0.115
10	H	0.115
11	H	0.069

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

	x	y	z	Total
	-3.820	-1.043	0.000	3.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.964	-2.713	0.008
y	-2.713	-34.020	0.002
z	0.008	0.002	-41.300

Traceless
	x	y	z
x	-6.304	-2.713	0.008
y	-2.713	8.612	0.002
z	0.008	0.002	-2.308

Polar
3z²-r²	-4.615
x²-y²	-9.944
xy	-2.713
xz	0.008
yz	0.002

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

	x	y	z
x	10.757	1.833	-0.001
y	1.833	10.565	-0.000
z	-0.001	-0.000	4.023

<r²> (average value of r²) Å²

<r²>	191.062
(<r²>)^1/2	13.823

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-343.121989
Energy at 298.15K	-343.126822
HF Energy	-342.764438
Nuclear repulsion energy	270.651136

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 B2PLYP/6-311G**

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'	3300	3300	0.09	155.28	0.16	0.27
2	A'	3285	3285	0.51	37.68	0.28	0.44
3	A'	3271	3271	0.92	88.36	0.71	0.83
4	A'	2951	2951	107.44	161.21	0.31	0.48
5	A'	1753	1753	230.51	96.65	0.36	0.53
6	A'	1610	1610	60.31	29.57	0.34	0.51
7	A'	1501	1501	102.76	178.25	0.29	0.45
8	A'	1449	1449	2.81	5.89	0.73	0.85
9	A'	1402	1402	12.46	33.06	0.38	0.55
10	A'	1270	1270	29.48	4.25	0.38	0.55
11	A'	1236	1236	3.40	2.92	0.37	0.54
12	A'	1184	1184	12.99	8.26	0.12	0.22
13	A'	1113	1113	20.34	13.34	0.40	0.57
14	A'	1038	1038	39.11	3.23	0.29	0.45
15	A'	964	964	7.47	5.74	0.14	0.25
16	A'	902	902	6.12	6.32	0.75	0.86
17	A'	760	760	74.66	2.66	0.70	0.82
18	A'	496	496	0.85	6.25	0.37	0.54
19	A'	205	205	6.83	0.34	0.41	0.58
20	A"	1023	1023	0.06	5.19	0.75	0.86
21	A"	885	885	1.46	1.10	0.75	0.86
22	A"	844	844	9.23	0.01	0.75	0.86
23	A"	771	771	60.58	0.21	0.75	0.86
24	A"	641	641	1.93	1.08	0.75	0.86
25	A"	603	603	9.18	0.27	0.75	0.86
26	A"	253	253	13.72	1.77	0.75	0.86
27	A"	157	157	2.27	1.18	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17432.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17432.2 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 B2PLYP/6-311G**

A	B	C
0.27359	0.06819	0.05459

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.253	-0.268
C2	1.084	-1.610
C3	-0.244	-1.935
C4	0.000	0.288
C5	-0.951	-0.700
C6	-0.084	1.744
O7	-1.133	2.355
H8	1.987	-2.197
H9	-0.658	-2.930
H10	-2.016	-0.538
H11	0.898	2.255

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3529	2.2404	1.3708	2.2457	2.4154	3.5461	2.0641	3.2766	3.2802	2.5483
C2	1.3529		1.3677	2.1863	2.2293	3.5518	4.5434	1.0768	2.1853	3.2807	3.8703
C3	2.2404	1.3677		2.2362	1.4222	3.6820	4.3808	2.2470	1.0777	2.2561	4.3431
C4	1.3708	2.1863	2.2362		1.3715	1.4581	2.3573	3.1821	3.2846	2.1789	2.1626
C5	2.2457	2.2293	1.4222	1.3715		2.5934	3.0607	3.2973	2.2489	1.0777	3.4864
C6	2.4154	3.5518	3.6820	1.4581	2.5934		1.2147	4.4520	4.7090	2.9903	1.1071
O7	3.5461	4.5434	4.3808	2.3573	3.0607	1.2147		5.5191	5.3064	3.0247	2.0341
H8	2.0641	1.0768	2.2470	3.1821	3.2973	4.4520	5.5191		2.7445	4.3336	4.5838
H9	3.2766	2.1853	1.0777	3.2846	2.2489	4.7090	5.3064	2.7445		2.7508	5.4138
H10	3.2802	3.2807	2.2561	2.1789	1.0777	2.9903	3.0247	4.3336	2.7508		4.0370
H11	2.5483	3.8703	4.3431	2.1626	3.4864	1.1071	2.0341	4.5838	5.4138	4.0370

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.876	O1	C2	H8	115.861
O1	C4	C5	109.952	O1	C4	C6	117.226
C2	O1	C4	106.777	C2	C3	C5	106.064
C2	C3	H9	126.263	C3	C2	H8	133.264
C3	C5	C4	106.330	C3	C5	H10	128.438
C4	C5	H10	125.232	C4	C6	O7	123.494
C4	C6	H11	114.233	C5	C3	H9	127.673
C5	C4	C6	132.822	O7	C6	H11	122.273

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.242
2	C	0.080
3	C	-0.160
4	C	0.088
5	C	-0.097
6	C	0.176
7	O	-0.285
8	H	0.122
9	H	0.115
10	H	0.121
11	H	0.082

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

	x	y	z	Total
	1.446	-3.060	0.000	3.385
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.888	3.747	0.001
y	3.747	-39.959	0.007
z	0.001	0.007	-41.273

Traceless
	x	y	z
x	1.728	3.747	0.001
y	3.747	0.121	0.007
z	0.001	0.007	-1.849

Polar
3z²-r²	-3.699
x²-y²	1.071
xy	3.747
xz	0.001
yz	0.007

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

	x	y	z
x	8.987	-1.071	0.000
y	-1.071	12.324	-0.001
z	0.000	-0.001	3.999

<r²> (average value of r²) Å²

<r²>	193.411
(<r²>)^1/2	13.907

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/6-311G**

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: B2PLYP/6-311G**

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)