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 B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.341444
Energy at 298.15K	-343.346341
HF Energy	-343.341444
Nuclear repulsion energy	272.489433

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 B3PW91/aug-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'	3279	3164	0.01	161.96	0.11	0.19
2	A'	3260	3147	0.24	48.46	0.40	0.57
3	A'	3250	3137	0.91	80.26	0.68	0.81
4	A'	2906	2805	93.13	145.37	0.30	0.46
5	A'	1775	1713	381.54	169.39	0.32	0.49
6	A'	1609	1552	11.70	7.13	0.51	0.68
7	A'	1512	1459	44.92	113.71	0.23	0.37
8	A'	1437	1387	42.38	46.23	0.42	0.59
9	A'	1394	1345	0.29	26.47	0.12	0.21
10	A'	1307	1261	46.07	7.10	0.53	0.69
11	A'	1248	1205	1.35	12.20	0.28	0.44
12	A'	1199	1157	7.08	4.28	0.12	0.21
13	A'	1116	1077	10.26	14.80	0.18	0.31
14	A'	1040	1004	44.18	4.57	0.44	0.61
15	A'	953	919	17.50	8.10	0.08	0.15
16	A'	900	869	11.74	5.94	0.73	0.85
17	A'	769	742	64.94	1.41	0.66	0.80
18	A'	501	484	0.93	8.49	0.21	0.34
19	A'	202	195	5.88	0.90	0.66	0.80
20	A"	1011	976	0.19	1.10	0.75	0.86
21	A"	911	880	1.10	0.69	0.75	0.86
22	A"	856	826	3.61	1.00	0.75	0.86
23	A"	784	757	67.19	1.35	0.75	0.86
24	A"	662	639	0.19	0.81	0.75	0.86
25	A"	611	589	7.98	0.15	0.75	0.86
26	A"	297	286	13.36	0.36	0.75	0.86
27	A"	136	131	1.43	1.20	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17461.6 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 16852.2 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 B3PW91/aug-cc-pVTZ

A	B	C
0.27497	0.07024	0.05595

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.517	-0.894
C2	-0.522	-1.745
C3	-1.707	-1.075
C4	0.000	0.363
C5	-1.367	0.300
C6	0.888	1.509
O7	2.096	1.466
H8	-0.274	-2.793
H9	-2.691	-1.513
H10	-2.038	1.144
H11	0.341	2.474

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3431	2.2311	1.3596	2.2308	2.4318	2.8394	2.0571	3.2668	3.2684	3.3726
C2	1.3431		1.3613	2.1721	2.2130	3.5466	4.1429	1.0772	2.1810	3.2628	4.3063
C3	2.2311	1.3613		2.2317	1.4161	3.6618	4.5732	2.2377	1.0771	2.2435	4.0970
C4	1.3596	2.1721	2.2317		1.3685	1.4497	2.3683	3.1684	3.2801	2.1822	2.1379
C5	2.2308	2.2130	1.4161	1.3685		2.5588	3.6540	3.2810	2.2448	1.0781	2.7646
C6	2.4318	3.5466	3.6618	1.4497	2.5588		1.2088	4.4565	4.6840	2.9485	1.1089
O7	2.8394	4.1429	4.5732	2.3683	3.6540	1.2088		4.8738	5.6378	4.1463	2.0238
H8	2.0571	1.0772	2.2377	3.1684	3.2810	4.4565	4.8738		2.7351	4.3147	5.3028
H9	3.2668	2.1810	1.0771	3.2801	2.2448	4.6840	5.6378	2.7351		2.7362	5.0086
H10	3.2684	3.2628	2.2435	2.1822	1.0781	2.9485	4.1463	4.3147	2.7362		2.7253
H11	3.3726	4.3063	4.0970	2.1379	2.7646	1.1089	2.0238	5.3028	5.0086	2.7253

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.177	O1	C2	H8	115.984
O1	C4	C5	109.709	O1	C4	C6	119.868
C2	O1	C4	106.961	C2	C3	C5	105.632
C2	C3	H9	126.481	C3	C2	H8	132.839
C3	C5	C4	106.521	C3	C5	H10	127.656
C4	C5	H10	125.823	C4	C6	O7	125.718
C4	C6	H11	112.676	C5	C3	H9	127.888
C5	C4	C6	130.423	O7	C6	H11	121.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.263
2	C	-0.397
3	C	-0.398
4	C	0.719
5	C	-0.726
6	C	0.114
7	O	-0.678
8	H	0.579
9	H	0.383
10	H	0.304
11	H	0.362

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

	x	y	z	Total
	-4.139	-1.278	0.000	4.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.181	-3.230	0.000
y	-3.230	-34.066	0.000
z	0.000	0.000	-41.060

Traceless
	x	y	z
x	-6.618	-3.230	0.000
y	-3.230	8.554	0.000
z	0.000	0.000	-1.937

Polar
3z²-r²	-3.873
x²-y²	-10.115
xy	-3.230
xz	0.000
yz	0.000

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

	x	y	z
x	12.011	2.207	0.000
y	2.207	12.124	0.000
z	0.000	0.000	5.935

<r²> (average value of r²) Å²

<r²>	190.067
(<r²>)^1/2	13.786

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-343.342213
Energy at 298.15K	-343.347082
HF Energy	-343.342213
Nuclear repulsion energy	271.681307

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 B3PW91/aug-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'	3279	3165	0.10	172.51	0.10	0.19
2	A'	3268	3154	1.04	25.88	0.45	0.62
3	A'	3253	3140	0.60	83.18	0.73	0.84
4	A'	2923	2821	85.66	153.80	0.30	0.47
5	A'	1770	1708	310.51	132.22	0.35	0.52
6	A'	1616	1559	66.93	21.15	0.38	0.55
7	A'	1502	1449	119.04	206.64	0.24	0.38
8	A'	1448	1397	2.11	8.00	0.75	0.86
9	A'	1401	1352	12.94	32.83	0.36	0.53
10	A'	1271	1227	25.65	5.96	0.37	0.54
11	A'	1235	1192	2.09	3.54	0.40	0.57
12	A'	1188	1146	14.65	7.78	0.13	0.23
13	A'	1122	1083	25.39	18.03	0.17	0.30
14	A'	1035	999	40.46	3.34	0.39	0.56
15	A'	967	933	7.23	9.24	0.11	0.20
16	A'	901	869	7.45	4.86	0.74	0.85
17	A'	758	731	74.57	2.96	0.54	0.70
18	A'	499	481	0.77	6.20	0.24	0.38
19	A'	205	198	6.77	0.35	0.26	0.41
20	A"	1017	981	0.18	1.85	0.75	0.86
21	A"	919	887	1.20	0.89	0.75	0.86
22	A"	862	832	5.17	0.46	0.75	0.86
23	A"	783	756	62.80	1.74	0.75	0.86
24	A"	650	627	0.43	0.33	0.75	0.86
25	A"	613	591	10.45	0.22	0.75	0.86
26	A"	250	241	13.52	1.61	0.75	0.86
27	A"	157	152	2.98	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17445.2 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 16836.3 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 B3PW91/aug-cc-pVTZ

A	B	C
0.27649	0.06856	0.05494

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.236	-0.298
C2	1.042	-1.626
C3	-0.287	-1.924
C4	0.000	0.286
C5	-0.965	-0.681
C6	-0.041	1.736
O7	-1.064	2.383
H8	1.930	-2.236
H9	-0.720	-2.910
H10	-2.027	-0.501
H11	0.955	2.220

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3426	2.2282	1.3669	2.2344	2.4013	3.5323	2.0585	3.2637	3.2695	2.5331
C2	1.3426		1.3622	2.1774	2.2182	3.5320	4.5286	1.0770	2.1801	3.2687	3.8469
C3	2.2282	1.3622		2.2280	1.4149	3.6675	4.3760	2.2391	1.0773	2.2473	4.3256
C4	1.3669	2.1774	2.2280		1.3664	1.4504	2.3517	3.1752	3.2762	2.1744	2.1569
C5	2.2344	2.2182	1.4149	1.3664		2.5876	3.0660	3.2857	2.2423	1.0772	3.4790
C6	2.4013	3.5320	3.6675	1.4504	2.5876		1.2106	4.4336	4.6952	2.9909	1.1077
O7	3.5323	4.5286	4.3760	2.3517	3.0660	1.2106		5.5042	5.3044	3.0403	2.0258
H8	2.0585	1.0770	2.2391	3.1752	3.2857	4.4336	5.5042		2.7343	4.3205	4.5609
H9	3.2637	2.1801	1.0773	3.2762	2.2423	4.6952	5.3044	2.7343		2.7410	5.3965
H10	3.2695	3.2687	2.2473	2.1744	1.0772	2.9909	3.0403	4.3205	2.7410		4.0367
H11	2.5331	3.8469	4.3256	2.1569	3.4790	1.1077	2.0258	4.5609	5.3965	4.0367

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.929	O1	C2	H8	116.151
O1	C4	C5	109.667	O1	C4	C6	116.903
C2	O1	C4	106.952	C2	C3	C5	106.003
C2	C3	H9	126.281	C3	C2	H8	132.921
C3	C5	C4	106.449	C3	C5	H10	128.260
C4	C5	H10	125.290	C4	C6	O7	123.957
C4	C6	H11	114.284	C5	C3	H9	127.716
C5	C4	C6	133.430	O7	C6	H11	121.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.321
2	C	-0.433
3	C	-0.418
4	C	0.663
5	C	-0.606
6	C	0.026
7	O	-0.657
8	H	0.581
9	H	0.390
10	H	0.371
11	H	0.404

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

	x	y	z	Total
	1.490	-3.409	0.000	3.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.556	4.220	0.000
y	4.220	-40.586	0.000
z	0.000	0.000	-41.014

Traceless
	x	y	z
x	2.244	4.220	0.000
y	4.220	-0.801	0.000
z	0.000	0.000	-1.443

Polar
3z²-r²	-2.886
x²-y²	2.030
xy	4.220
xz	0.000
yz	0.000

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

	x	y	z
x	9.941	-1.210	0.000
y	-1.210	14.113	0.000
z	0.000	0.000	5.891

<r²> (average value of r²) Å²

<r²>	192.371
(<r²>)^1/2	13.870

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3PW91/aug-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: B3PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)