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/6-31G*

	hartrees
Energy at 0K	-343.006474
Energy at 298.15K	-343.011268
HF Energy	-342.676036
Nuclear repulsion energy	271.140846

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/6-31G*

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'	3328	3159	0.21	134.99	0.15	0.25
2	A'	3305	3137	0.30	70.08	0.34	0.51
3	A'	3292	3124	1.31	73.66	0.65	0.79
4	A'	2966	2815	112.98	124.98	0.31	0.48
5	A'	1773	1683	266.86	130.31	0.32	0.48
6	A'	1623	1540	5.99	3.87	0.49	0.66
7	A'	1530	1452	46.91	93.25	0.34	0.51
8	A'	1453	1379	35.65	45.85	0.39	0.56
9	A'	1419	1347	0.01	17.90	0.13	0.23
10	A'	1320	1253	46.35	5.97	0.35	0.52
11	A'	1268	1203	3.52	9.50	0.45	0.62
12	A'	1212	1151	9.24	4.59	0.14	0.24
13	A'	1124	1067	6.31	9.68	0.43	0.60
14	A'	1062	1008	38.41	4.11	0.34	0.51
15	A'	954	905	18.92	6.36	0.12	0.21
16	A'	901	855	10.03	7.00	0.73	0.84
17	A'	770	731	64.53	1.82	0.70	0.83
18	A'	503	477	1.05	7.71	0.32	0.49
19	A'	201	191	5.34	0.95	0.66	0.80
20	A"	1007	956	0.05	6.27	0.75	0.86
21	A"	863	819	0.85	1.48	0.75	0.86
22	A"	825	783	8.34	0.44	0.75	0.86
23	A"	773	734	53.09	0.78	0.75	0.86
24	A"	645	612	3.32	2.92	0.75	0.86
25	A"	602	571	5.34	0.12	0.75	0.86
26	A"	286	272	10.97	0.68	0.75	0.86
27	A"	134	127	1.44	1.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17568.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 16676.3 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 B2PLYP/6-31G*

A	B	C
0.27108	0.06987	0.05555

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.900
C2	-0.562	-1.738
C3	-1.739	-1.041
C4	0.000	0.374
C5	-1.374	0.334
C6	0.927	1.497
O7	2.144	1.402
H8	-0.326	-2.790
H9	-2.734	-1.459
H10	-2.034	1.189
H11	0.418	2.482

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3546	2.2455	1.3695	2.2456	2.4338	2.8266	2.0643	3.2841	3.2862	3.3827
C2	1.3546		1.3678	2.1856	2.2253	3.5607	4.1443	1.0786	2.1895	3.2766	4.3321
C3	2.2455	1.3678		2.2419	1.4223	3.6801	4.5868	2.2485	1.0794	2.2496	4.1306
C4	1.3695	2.1856	2.2419		1.3747	1.4555	2.3770	3.1815	3.2919	2.1916	2.1487
C5	2.2456	2.2253	1.4223	1.3747		2.5778	3.6762	3.2953	2.2507	1.0805	2.7974
C6	2.4338	3.5607	3.6801	1.4555	2.5778		1.2209	4.4665	4.7051	2.9769	1.1086
O7	2.8266	4.1443	4.5868	2.3770	3.6762	1.2209		4.8655	5.6546	4.1836	2.0359
H8	2.0643	1.0786	2.2485	3.1815	3.2953	4.4665	4.8655		2.7506	4.3307	5.3246
H9	3.2841	2.1895	1.0794	3.2919	2.2507	4.7051	5.6546	2.7506		2.7396	5.0467
H10	3.2862	3.2766	2.2496	2.1916	1.0805	2.9769	4.1836	4.3307	2.7396		2.7724
H11	3.3827	4.3321	4.1306	2.1487	2.7974	1.1086	2.0359	5.3246	5.0467	2.7724

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.142	O1	C2	H8	115.609
O1	C4	C5	109.834	O1	C4	C6	118.949
C2	O1	C4	106.706	C2	C3	C5	105.778
C2	C3	H9	126.534	C3	C2	H8	133.249
C3	C5	C4	106.539	C3	C5	H10	127.470
C4	C5	H10	125.992	C4	C6	O7	125.057
C4	C6	H11	113.166	C5	C3	H9	127.687
C5	C4	C6	131.217	O7	C6	H11	121.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.419
2	C	0.098
3	C	-0.208
4	C	0.267
5	C	-0.194
6	C	0.184
7	O	-0.398
8	H	0.189
9	H	0.177
10	H	0.181
11	H	0.124

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

	x	y	z	Total
	-3.952	-1.026	0.000	4.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.518	-2.582	0.004
y	-2.582	-33.455	0.000
z	0.004	0.000	-40.570

Traceless
	x	y	z
x	-6.506	-2.582	0.004
y	-2.582	8.589	0.000
z	0.004	0.000	-2.083

Polar
3z²-r²	-4.166
x²-y²	-10.063
xy	-2.582
xz	0.004
yz	0.000

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

	x	y	z
x	10.462	1.847	-0.000
y	1.847	10.155	-0.000
z	-0.000	-0.000	3.278

<r²> (average value of r²) Å²

<r²>	190.914
(<r²>)^1/2	13.817

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-343.008212
Energy at 298.15K	-343.012989
HF Energy	-342.677891
Nuclear repulsion energy	270.288362

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/6-31G*

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'	3328	3159	0.29	142.48	0.15	0.26
2	A'	3313	3144	0.27	41.65	0.23	0.37
3	A'	3298	3131	1.02	86.57	0.70	0.82
4	A'	2991	2839	103.55	132.82	0.31	0.48
5	A'	1766	1676	213.94	98.03	0.34	0.51
6	A'	1632	1549	55.56	23.45	0.35	0.52
7	A'	1521	1444	109.96	172.65	0.32	0.48
8	A'	1465	1391	1.82	6.88	0.75	0.86
9	A'	1422	1349	13.59	29.27	0.39	0.56
10	A'	1287	1222	30.01	4.26	0.41	0.58
11	A'	1254	1190	3.02	4.16	0.35	0.52
12	A'	1199	1138	11.22	6.26	0.12	0.22
13	A'	1126	1069	17.95	12.06	0.45	0.62
14	A'	1054	1000	35.57	2.21	0.22	0.36
15	A'	970	921	8.70	6.62	0.15	0.26
16	A'	901	855	6.83	6.16	0.75	0.86
17	A'	761	722	72.63	2.75	0.66	0.80
18	A'	497	472	0.91	6.31	0.36	0.53
19	A'	203	192	6.70	0.29	0.43	0.60
20	A"	1016	965	0.22	7.39	0.75	0.86
21	A"	874	829	1.63	1.77	0.75	0.86
22	A"	832	789	11.19	0.65	0.75	0.86
23	A"	768	729	47.98	0.70	0.75	0.86
24	A"	636	604	3.69	1.54	0.75	0.86
25	A"	602	571	7.06	0.33	0.75	0.86
26	A"	249	236	12.27	1.65	0.75	0.86
27	A"	158	150	2.77	1.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17560.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 16668.3 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 B2PLYP/6-31G*

A	B	C
0.27252	0.06811	0.05449

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.257	-0.265
C2	1.089	-1.610
C3	-0.241	-1.935
C4	0.000	0.290
C5	-0.948	-0.702
C6	-0.085	1.743
O7	-1.145	2.352
H8	1.994	-2.196
H9	-0.655	-2.932
H10	-2.016	-0.545
H11	0.892	2.263

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3556	2.2436	1.3746	2.2488	2.4156	3.5530	2.0666	3.2819	3.2858	2.5542
C2	1.3556		1.3685	2.1900	2.2302	3.5527	4.5488	1.0785	2.1882	3.2827	3.8780
C3	2.2436	1.3685		2.2384	1.4216	3.6816	4.3820	2.2500	1.0796	2.2553	4.3483
C4	1.3746	2.1900	2.2384		1.3728	1.4554	2.3589	3.1870	3.2882	2.1824	2.1651
C5	2.2488	2.2302	1.4216	1.3728		2.5934	3.0611	3.2999	2.2490	1.0795	3.4901
C6	2.4156	3.5527	3.6816	1.4554	2.5934		1.2228	4.4541	4.7099	2.9941	1.1068
O7	3.5530	4.5488	4.3820	2.3589	3.0611	1.2228		5.5265	5.3072	3.0253	2.0393
H8	2.0666	1.0785	2.2500	3.1870	3.2999	4.4541	5.5265		2.7497	4.3371	4.5930
H9	3.2819	2.1882	1.0796	3.2882	2.2490	4.7099	5.3072	2.7497		2.7482	5.4206
H10	3.2858	3.2827	2.2553	2.1824	1.0795	2.9941	3.0253	4.3371	2.7482		4.0426
H11	2.5542	3.8780	4.3483	2.1651	3.4901	1.1068	2.0393	4.5930	5.4206	4.0426

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.895	O1	C2	H8	115.744
O1	C4	C5	109.876	O1	C4	C6	117.171
C2	O1	C4	106.671	C2	C3	C5	106.117
C2	C3	H9	126.314	C3	C2	H8	133.361
C3	C5	C4	106.442	C3	C5	H10	128.253
C4	C5	H10	125.304	C4	C6	O7	123.232
C4	C6	H11	114.664	C5	C3	H9	127.569
C5	C4	C6	132.953	O7	C6	H11	122.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.439
2	C	0.092
3	C	-0.206
4	C	0.261
5	C	-0.179
6	C	0.183
7	O	-0.404
8	H	0.187
9	H	0.176
10	H	0.194
11	H	0.133

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

	x	y	z	Total
	1.437	-3.164	0.000	3.475
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.439	3.773	0.001
y	3.773	-39.447	0.003
z	0.001	0.003	-40.539

Traceless
	x	y	z
x	1.553	3.773	0.001
y	3.773	0.042	0.003
z	0.001	0.003	-1.596

Polar
3z²-r²	-3.191
x²-y²	1.007
xy	3.773
xz	0.001
yz	0.003

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

	x	y	z
x	8.602	-1.114	0.000
y	-1.114	11.970	-0.000
z	0.000	-0.000	3.278

<r²> (average value of r²) Å²

<r²>	193.354
(<r²>)^1/2	13.905

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B2PLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)