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 M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.331424
Energy at 298.15K	-343.336342
HF Energy	-343.331424
Nuclear repulsion energy	273.083303

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 M06-2X/6-311+G(3df,2p)

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	0.18	148.51	0.11	0.19
2	A'	3281	3281	1.03	46.59	0.57	0.73
3	A'	3269	3269	0.72	70.48	0.56	0.72
4	A'	2962	2962	72.76	117.89	0.29	0.45
5	A'	1841	1841	378.42	169.55	0.31	0.48
6	A'	1640	1640	14.24	16.89	0.42	0.59
7	A'	1534	1534	43.83	130.67	0.21	0.35
8	A'	1453	1453	48.70	57.43	0.37	0.54
9	A'	1408	1408	0.43	23.87	0.11	0.19
10	A'	1328	1328	39.63	7.12	0.57	0.73
11	A'	1256	1256	5.39	14.73	0.40	0.57
12	A'	1217	1217	12.57	6.17	0.12	0.22
13	A'	1128	1128	8.74	13.90	0.28	0.44
14	A'	1039	1039	41.35	7.22	0.42	0.59
15	A'	971	971	18.32	4.93	0.05	0.09
16	A'	906	906	12.59	7.21	0.73	0.84
17	A'	775	775	70.16	1.48	0.75	0.86
18	A'	503	503	1.21	6.86	0.19	0.33
19	A'	204	204	6.44	0.96	0.66	0.79
20	A"	1025	1025	0.08	1.56	0.75	0.86
21	A"	933	933	1.01	0.89	0.75	0.86
22	A"	876	876	4.07	0.85	0.75	0.86
23	A"	799	799	67.53	1.04	0.75	0.86
24	A"	664	664	0.73	1.00	0.75	0.86
25	A"	617	617	7.99	0.19	0.75	0.86
26	A"	290	290	14.69	0.36	0.75	0.86
27	A"	133	133	1.78	1.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17676.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17676.6 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.27581	0.07063	0.05623

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.893
C2	-0.543	-1.733
C3	-1.718	-1.054
C4	0.000	0.362
C5	-1.362	0.323
C6	0.912	1.500
O7	2.111	1.421
H8	-0.305	-2.783
H9	-2.705	-1.481
H10	-2.018	1.177
H11	0.392	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3406	2.2259	1.3515	2.2248	2.4276	2.8179	2.0547	3.2606	3.2607	3.3697
C2	1.3406		1.3579	2.1646	2.2133	3.5455	4.1216	1.0759	2.1772	3.2627	4.3110
C3	2.2259	1.3579		2.2267	1.4222	3.6665	4.5590	2.2330	1.0755	2.2507	4.1120
C4	1.3515	2.1646	2.2267		1.3623	1.4584	2.3612	3.1594	3.2738	2.1763	2.1491
C5	2.2248	2.2133	1.4222	1.3623		2.5607	3.6417	3.2803	2.2497	1.0770	2.7763
C6	2.4276	3.5455	3.6665	1.4584	2.5607		1.2007	4.4520	4.6879	2.9483	1.1055
O7	2.8179	4.1216	4.5590	2.3612	3.6417	1.2007		4.8479	5.6228	4.1359	2.0163
H8	2.0547	1.0759	2.2330	3.1594	3.2803	4.4520	4.8479		2.7303	4.3141	5.3037
H9	3.2606	2.1772	1.0755	3.2738	2.2497	4.6879	5.6228	2.7303		2.7457	5.0248
H10	3.2607	3.2627	2.2507	2.1763	1.0770	2.9483	4.1359	4.3141	2.7457		2.7376
H11	3.3697	4.3110	4.1120	2.1491	2.7763	1.1055	2.0163	5.3037	5.0248	2.7376

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.151	O1	C2	H8	116.055
O1	C4	C5	110.138	O1	C4	C6	119.478
C2	O1	C4	107.037	C2	C3	C5	105.497
C2	C3	H9	126.550	C3	C2	H8	132.794
C3	C5	C4	106.177	C3	C5	H10	127.926
C4	C5	H10	125.897	C4	C6	O7	124.953
C4	C6	H11	113.184	C5	C3	H9	127.953
C5	C4	C6	130.384	O7	C6	H11	121.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.697
2	C	0.223
3	C	-0.368
4	C	0.458
5	C	-0.197
6	C	0.497
7	O	-0.678
8	H	0.203
9	H	0.199
10	H	0.195
11	H	0.165

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

	x	y	z	Total
	-4.012	-0.955	0.000	4.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.457	-2.869	0.000
y	-2.869	-33.705	0.000
z	0.000	0.000	-41.601

Traceless
	x	y	z
x	-6.804	-2.869	0.000
y	-2.869	9.324	0.000
z	0.000	0.000	-2.520

Polar
3z²-r²	-5.039
x²-y²	-10.752
xy	-2.869
xz	0.000
yz	0.000

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

	x	y	z
x	11.637	1.941	0.000
y	1.941	11.445	0.000
z	0.000	0.000	5.834

<r²> (average value of r²) Å²

<r²>	189.399
(<r²>)^1/2	13.762

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/6-311+G(3df,2p)

	hartrees
Energy at 0K	-343.332228
Energy at 298.15K	-343.337114
HF Energy	-343.332228
Nuclear repulsion energy	272.223963

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 M06-2X/6-311+G(3df,2p)

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'	3301	3301	0.21	155.22	0.11	0.19
2	A'	3288	3288	2.47	26.89	0.33	0.50
3	A'	3276	3276	0.42	75.81	0.75	0.86
4	A'	2977	2977	67.35	127.74	0.29	0.45
5	A'	1838	1838	315.38	130.87	0.33	0.50
6	A'	1648	1648	63.22	36.25	0.36	0.53
7	A'	1524	1524	104.55	227.70	0.23	0.37
8	A'	1464	1464	9.80	16.14	0.62	0.76
9	A'	1409	1409	10.93	30.91	0.34	0.51
10	A'	1274	1274	3.02	6.32	0.32	0.48
11	A'	1272	1272	25.87	6.78	0.48	0.65
12	A'	1201	1201	17.93	10.02	0.16	0.27
13	A'	1134	1134	23.41	17.63	0.30	0.46
14	A'	1034	1034	37.98	6.48	0.38	0.55
15	A'	984	984	9.95	5.91	0.12	0.21
16	A'	906	906	8.31	5.52	0.75	0.86
17	A'	761	761	82.37	3.09	0.64	0.78
18	A'	503	503	0.88	4.94	0.24	0.39
19	A'	206	206	7.10	0.37	0.25	0.40
20	A"	1032	1032	0.06	2.46	0.75	0.86
21	A"	937	937	1.01	1.16	0.75	0.86
22	A"	881	881	4.55	0.38	0.75	0.86
23	A"	799	799	64.57	1.30	0.75	0.86
24	A"	654	654	1.29	0.49	0.75	0.86
25	A"	618	618	9.82	0.23	0.75	0.86
26	A"	245	245	14.54	1.46	0.75	0.86
27	A"	152	152	3.96	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17658.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17658.2 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 M06-2X/6-311+G(3df,2p)

A	B	C
0.27765	0.06885	0.05517

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

Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.236	-0.280
C2	1.062	-1.610
C3	-0.259	-1.926
C4	0.000	0.282
C5	-0.955	-0.687
C6	-0.064	1.740
O7	-1.097	2.355
H8	1.958	-2.206
H9	-0.677	-2.917
H10	-2.017	-0.514
H11	0.918	2.244

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3408	2.2232	1.3580	2.2285	2.4027	3.5202	2.0563	3.2577	3.2618	2.5449
C2	1.3408		1.3584	2.1696	2.2186	3.5342	4.5153	1.0757	2.1760	3.2689	3.8572
C3	2.2232	1.3584		2.2228	1.4215	3.6708	4.3626	2.2343	1.0758	2.2552	4.3333
C4	1.3580	2.1696	2.2228		1.3600	1.4594	2.3460	3.1658	3.2696	2.1684	2.1669
C5	2.2285	2.2186	1.4215	1.3600		2.5846	3.0453	3.2853	2.2475	1.0762	3.4785
C6	2.4027	3.5342	3.6708	1.4594	2.5846		1.2022	4.4338	4.6968	2.9819	1.1048
O7	3.5202	4.5153	4.3626	2.3460	3.0453	1.2022		5.4899	5.2889	3.0131	2.0184
H8	2.0563	1.0757	2.2343	3.1658	3.2853	4.4338	5.4899		2.7296	4.3203	4.5703
H9	3.2577	2.1760	1.0758	3.2696	2.2475	4.6968	5.2889	2.7296		2.7513	5.4024
H10	3.2618	3.2689	2.2552	2.1684	1.0762	2.9819	3.0131	4.3203	2.7513		4.0281
H11	2.5449	3.8572	4.3333	2.1669	3.4785	1.1048	2.0184	4.5703	5.4024	4.0281

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.897	O1	C2	H8	116.197
O1	C4	C5	110.145	O1	C4	C6	116.986
C2	O1	C4	107.008	C2	C3	C5	105.874
C2	C3	H9	126.352	C3	C2	H8	132.906
C3	C5	C4	106.075	C3	C5	H10	128.562
C4	C5	H10	125.363	C4	C6	O7	123.332
C4	C6	H11	114.655	C5	C3	H9	127.774
C5	C4	C6	132.869	O7	C6	H11	122.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.675
2	C	0.190
3	C	-0.329
4	C	0.400
5	C	-0.145
6	C	0.513
7	O	-0.736
8	H	0.204
9	H	0.198
10	H	0.209
11	H	0.170

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

	x	y	z	Total
	1.547	-3.086	0.000	3.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.908	4.272	0.000
y	4.272	-40.186	0.000
z	0.000	0.000	-41.552

Traceless
	x	y	z
x	1.961	4.272	0.000
y	4.272	0.044	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.010
x²-y²	1.278
xy	4.272
xz	0.000
yz	0.000

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

	x	y	z
x	9.708	-1.132	0.000
y	-1.132	13.259	0.000
z	0.000	0.000	5.787

<r²> (average value of r²) Å²

<r²>	191.808
(<r²>)^1/2	13.849

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/6-311+G(3df,2p)

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: M06-2X/6-311+G(3df,2p)

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)