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 B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-343.370375
Energy at 298.15K	-343.375238
HF Energy	-343.370375
Nuclear repulsion energy	270.811078

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 B3LYPultrafine/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'	3281	3182	0.03	164.09	0.13	0.23
2	A'	3261	3163	0.10	55.40	0.36	0.53
3	A'	3249	3152	1.41	90.11	0.71	0.83
4	A'	2883	2797	121.88	150.50	0.32	0.48
5	A'	1785	1732	315.77	118.55	0.34	0.51
6	A'	1610	1561	8.07	7.78	0.44	0.62
7	A'	1512	1466	47.40	96.69	0.32	0.48
8	A'	1429	1386	36.29	36.86	0.43	0.60
9	A'	1387	1346	0.15	15.43	0.12	0.21
10	A'	1299	1260	47.00	7.08	0.43	0.61
11	A'	1235	1198	0.35	8.94	0.46	0.63
12	A'	1187	1151	6.55	2.94	0.14	0.25
13	A'	1105	1072	10.78	11.41	0.33	0.50
14	A'	1027	996	41.40	3.77	0.34	0.51
15	A'	945	917	18.11	6.45	0.13	0.22
16	A'	897	870	8.54	6.71	0.74	0.85
17	A'	765	742	63.06	1.52	0.65	0.79
18	A'	500	485	0.98	8.05	0.32	0.48
19	A'	199	193	4.82	0.94	0.68	0.81
20	A"	1011	981	0.12	5.23	0.75	0.86
21	A"	903	876	0.85	1.22	0.75	0.86
22	A"	843	818	4.04	0.20	0.75	0.86
23	A"	777	754	49.29	0.62	0.75	0.86
24	A"	658	638	0.48	2.99	0.75	0.86
25	A"	609	591	7.03	0.26	0.75	0.86
26	A"	296	287	10.31	0.62	0.75	0.86
27	A"	139	135	1.06	2.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17395.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16873.6 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.27080	0.06956	0.05534

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.515	-0.899
C2	-0.535	-1.750
C3	-1.725	-1.069
C4	0.000	0.369
C5	-1.376	0.314
C6	0.906	1.512
O7	2.119	1.450
H8	-0.286	-2.808
H9	-2.720	-1.505
H10	-2.050	1.167
H11	0.360	2.490

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3517	2.2463	1.3688	2.2467	2.4422	2.8443	2.0703	3.2915	3.2939	3.3922
C2	1.3517		1.3711	2.1860	2.2288	3.5661	4.1575	1.0864	2.1990	3.2877	4.3333
C3	2.2463	1.3711		2.2459	1.4259	3.6856	4.5959	2.2567	1.0867	2.2600	4.1243
C4	1.3688	2.1860	2.2459		1.3776	1.4583	2.3789	3.1900	3.3036	2.2000	2.1507
C5	2.2467	2.2288	1.4259	1.3776		2.5781	3.6758	3.3063	2.2614	1.0876	2.7837
C6	2.4422	3.5661	3.6856	1.4583	2.5781		1.2146	4.4812	4.7174	2.9765	1.1205
O7	2.8443	4.1575	4.5959	2.3789	3.6758	1.2146		4.8902	5.6704	4.1791	2.0442
H8	2.0703	1.0864	2.2567	3.1900	3.3063	4.4812	4.8902		2.7605	4.3490	5.3368
H9	3.2915	2.1990	1.0867	3.3036	2.2614	4.7174	5.6704	2.7605		2.7555	5.0443
H10	3.2939	3.2877	2.2600	2.2000	1.0876	2.9765	4.1791	4.3490	2.7555		2.7487
H11	3.3922	4.3333	4.1243	2.1507	2.7837	1.1205	2.0442	5.3368	5.0443	2.7487

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.174	O1	C2	H8	115.812
O1	C4	C5	109.783	O1	C4	C6	119.469
C2	O1	C4	106.937	C2	C3	C5	105.647
C2	C3	H9	126.545	C3	C2	H8	133.014
C3	C5	C4	106.459	C3	C5	H10	127.584
C4	C5	H10	125.957	C4	C6	O7	125.503
C4	C6	H11	112.361	C5	C3	H9	127.808
C5	C4	C6	130.747	O7	C6	H11	122.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.149
2	C	0.135
3	C	0.005
4	C	0.101
5	C	-0.010
6	C	0.155
7	O	-0.196
8	H	0.007
9	H	-0.010
10	H	-0.014
11	H	-0.026

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

	x	y	z	Total
	-3.703	-1.207	0.000	3.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.294	-2.796	0.000
y	-2.796	-34.126	0.000
z	0.000	0.000	-40.694

Traceless
	x	y	z
x	-5.885	-2.796	0.000
y	-2.796	7.868	0.000
z	0.000	0.000	-1.984

Polar
3z²-r²	-3.967
x²-y²	-9.169
xy	-2.796
xz	0.000
yz	0.000

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

	x	y	z
x	10.706	1.939	0.000
y	1.939	10.851	0.000
z	0.000	0.000	3.614

<r²> (average value of r²) Å²

<r²>	191.670
(<r²>)^1/2	13.844

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-343.372294
Energy at 298.15K	-343.377154
HF Energy	-343.372294
Nuclear repulsion energy	270.057283

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 B3LYPultrafine/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'	3281	3183	0.11	176.77	0.13	0.23
2	A'	3271	3173	0.57	27.51	0.44	0.61
3	A'	3253	3155	1.02	96.78	0.71	0.83
4	A'	2905	2818	116.26	166.56	0.32	0.49
5	A'	1779	1726	257.93	88.32	0.37	0.54
6	A'	1617	1569	60.38	24.95	0.36	0.53
7	A'	1503	1458	105.28	159.57	0.30	0.46
8	A'	1441	1397	2.17	7.42	0.75	0.86
9	A'	1392	1350	12.28	25.35	0.39	0.57
10	A'	1261	1223	27.36	4.31	0.41	0.58
11	A'	1229	1192	1.21	2.17	0.62	0.77
12	A'	1175	1140	11.16	4.48	0.13	0.23
13	A'	1111	1077	24.80	14.57	0.32	0.48
14	A'	1019	989	41.05	1.85	0.25	0.40
15	A'	960	931	6.18	6.32	0.17	0.28
16	A'	896	869	5.72	6.11	0.75	0.86
17	A'	757	735	69.53	2.99	0.61	0.76
18	A'	497	482	0.97	6.60	0.37	0.54
19	A'	204	198	6.41	0.23	0.37	0.54
20	A"	1023	992	0.23	6.59	0.75	0.86
21	A"	913	886	1.24	1.58	0.75	0.86
22	A"	851	826	5.59	0.46	0.75	0.86
23	A"	775	752	45.32	0.63	0.75	0.86
24	A"	649	630	0.17	1.08	0.75	0.86
25	A"	611	593	9.94	0.60	0.75	0.86
26	A"	261	253	10.98	1.91	0.75	0.86
27	A"	163	158	1.91	1.64	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17399.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16877.2 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.27210	0.06799	0.05439

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.260	-0.254
C2	1.107	-1.598
C3	-0.221	-1.940
C4	0.000	0.291
C5	-0.942	-0.711
C6	-0.108	1.745
O7	-1.169	2.341
H8	2.024	-2.180
H9	-0.627	-2.949
H10	-2.018	-0.560
H11	0.877	2.275

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3529	2.2447	1.3734	2.2495	2.4230	3.5550	2.0723	3.2898	3.2928	2.5584
C2	1.3529		1.3719	2.1901	2.2332	3.5577	4.5498	1.0863	2.1979	3.2932	3.8805
C3	2.2447	1.3719		2.2426	1.4249	3.6873	4.3851	2.2585	1.0870	2.2656	4.3564
C4	1.3734	2.1901	2.2426		1.3758	1.4579	2.3598	3.1950	3.3003	2.1905	2.1692
C5	2.2495	2.2332	1.4249	1.3758		2.5941	3.0607	3.3104	2.2598	1.0865	3.4970
C6	2.4230	3.5577	3.6873	1.4579	2.5941		1.2167	4.4676	4.7226	2.9938	1.1190
O7	3.5550	4.5498	4.3851	2.3598	3.0607	1.2167		5.5356	5.3177	3.0232	2.0472
H8	2.0723	1.0863	2.2585	3.1950	3.3104	4.4676	5.5356		2.7601	4.3550	4.6012
H9	3.2898	2.1979	1.0870	3.3003	2.2598	4.7226	5.3177	2.7601		2.7642	5.4363
H10	3.2928	3.2932	2.2656	2.1905	1.0865	2.9938	3.0232	4.3550	2.7642		4.0526
H11	2.5584	3.8805	4.3564	2.1692	3.4970	1.1190	2.0472	4.6012	5.4363	4.0526

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.939	O1	C2	H8	115.907
O1	C4	C5	109.821	O1	C4	C6	117.664
C2	O1	C4	106.899	C2	C3	C5	105.953
C2	C3	H9	126.333	C3	C2	H8	133.155
C3	C5	C4	106.389	C3	C5	H10	128.369
C4	C5	H10	125.243	C4	C6	O7	123.588
C4	C6	H11	114.016	C5	C3	H9	127.714
C5	C4	C6	132.516	O7	C6	H11	122.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.168
2	C	0.130
3	C	0.008
4	C	0.069
5	C	0.012
6	C	0.175
7	O	-0.200
8	H	0.005
9	H	-0.009
10	H	-0.008
11	H	-0.015

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

	x	y	z	Total
	1.464	-3.075	0.000	3.405
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.506	3.531	0.000
y	3.531	-39.667	0.000
z	0.000	0.000	-40.666

Traceless
	x	y	z
x	1.660	3.531	0.000
y	3.531	-0.081	0.000
z	0.000	0.000	-1.580

Polar
3z²-r²	-3.159
x²-y²	1.161
xy	3.531
xz	0.000
yz	0.000

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

	x	y	z
x	9.007	-1.113	0.000
y	-1.113	12.550	0.000
z	0.000	0.000	3.605

<r²> (average value of r²) Å²

<r²>	193.806
(<r²>)^1/2	13.921

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)