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/Def2TZVPP

	hartrees
Energy at 0K	-343.347322
Energy at 298.15K	-343.352238
HF Energy	-343.347322
Nuclear repulsion energy	272.994140

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/Def2TZVPP

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'	3309	3309	0.09	155.44	0.11	0.19
2	A'	3290	3290	0.78	48.04	0.57	0.72
3	A'	3278	3278	0.79	72.64	0.56	0.71
4	A'	2972	2972	77.62	124.30	0.29	0.44
5	A'	1836	1836	372.97	157.94	0.32	0.48
6	A'	1644	1644	12.09	17.57	0.42	0.59
7	A'	1537	1537	46.69	127.20	0.24	0.39
8	A'	1455	1455	47.79	52.83	0.38	0.55
9	A'	1408	1408	0.64	21.38	0.10	0.19
10	A'	1330	1330	39.87	7.51	0.50	0.67
11	A'	1258	1258	5.43	13.68	0.45	0.62
12	A'	1217	1217	12.46	5.73	0.11	0.20
13	A'	1128	1128	9.10	12.79	0.34	0.51
14	A'	1040	1040	41.26	6.86	0.40	0.57
15	A'	971	971	19.00	4.41	0.06	0.11
16	A'	906	906	12.11	8.15	0.72	0.84
17	A'	775	775	69.92	1.65	0.75	0.86
18	A'	504	504	1.19	6.81	0.25	0.40
19	A'	203	203	6.41	1.06	0.64	0.78
20	A"	1026	1026	0.21	2.42	0.75	0.86
21	A"	936	936	1.02	1.19	0.75	0.86
22	A"	879	879	4.54	0.31	0.75	0.86
23	A"	801	801	68.43	0.23	0.75	0.86
24	A"	668	668	0.66	1.10	0.75	0.86
25	A"	619	619	8.19	0.25	0.75	0.86
26	A"	291	291	14.24	0.41	0.75	0.86
27	A"	134	134	1.88	1.13	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17706.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17706.8 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/Def2TZVPP

A	B	C
0.27564	0.07058	0.05619

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.502	-0.894
C2	-0.543	-1.734
C3	-1.719	-1.054
C4	0.000	0.363
C5	-1.362	0.323
C6	0.912	1.500
O7	2.111	1.422
H8	-0.306	-2.783
H9	-2.706	-1.481
H10	-2.019	1.176
H11	0.392	2.475

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3416	2.2265	1.3529	2.2256	2.4287	2.8194	2.0556	3.2610	3.2615	3.3707
C2	1.3416		1.3579	2.1662	2.2137	3.5469	4.1239	1.0758	2.1769	3.2627	4.3123
C3	2.2265	1.3579		2.2271	1.4220	3.6666	4.5602	2.2331	1.0754	2.2498	4.1123
C4	1.3529	2.1662	2.2271		1.3623	1.4581	2.3620	3.1611	3.2740	2.1763	2.1488
C5	2.2256	2.2137	1.4220	1.3623		2.5607	3.6427	3.2806	2.2492	1.0769	2.7768
C6	2.4287	3.5469	3.6666	1.4581	2.5607		1.2018	4.4538	4.6878	2.9486	1.1050
O7	2.8194	4.1239	4.5602	2.3620	3.6427	1.2018		4.8505	5.6238	4.1372	2.0164
H8	2.0556	1.0758	2.2331	3.1611	3.2806	4.4538	4.8505		2.7301	4.3139	5.3051
H9	3.2610	2.1769	1.0754	3.2740	2.2492	4.6878	5.6238	2.7301		2.7442	5.0248
H10	3.2615	3.2627	2.2498	2.1763	1.0769	2.9486	4.1372	4.3139	2.7442		2.7387
H11	3.3707	4.3123	4.1123	2.1488	2.7768	1.1050	2.0164	5.3051	5.0248	2.7387

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.130	O1	C2	H8	116.065
O1	C4	C5	110.105	O1	C4	C6	119.490
C2	O1	C4	107.011	C2	C3	C5	105.536
C2	C3	H9	126.527	C3	C2	H8	132.805
C3	C5	C4	106.219	C3	C5	H10	127.874
C4	C5	H10	125.907	C4	C6	O7	124.965
C4	C6	H11	113.215	C5	C3	H9	127.937
C5	C4	C6	130.406	O7	C6	H11	121.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.211
2	C	0.011
3	C	-0.188
4	C	0.181
5	C	-0.162
6	C	0.071
7	O	-0.270
8	H	0.172
9	H	0.155
10	H	0.169
11	H	0.072

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

	x	y	z	Total
	-3.957	-0.963	0.000	4.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.286	-2.868	0.000
y	-2.868	-33.644	0.000
z	0.000	0.000	-41.392

Traceless
	x	y	z
x	-6.768	-2.868	0.000
y	-2.868	9.195	0.000
z	0.000	0.000	-2.427

Polar
3z²-r²	-4.854
x²-y²	-10.642
xy	-2.868
xz	0.000
yz	0.000

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

	x	y	z
x	11.344	1.854	0.000
y	1.854	11.037	0.000
z	0.000	0.000	5.346

<r²> (average value of r²) Å²

<r²>	189.406
(<r²>)^1/2	13.762

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/Def2TZVPP

	hartrees
Energy at 0K	-343.348308
Energy at 298.15K	-343.353198
HF Energy	-343.348308
Nuclear repulsion energy	272.133475

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/Def2TZVPP

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'	3310	3310	0.13	162.88	0.11	0.20
2	A'	3297	3297	1.97	26.78	0.35	0.52
3	A'	3285	3285	0.53	77.85	0.74	0.85
4	A'	2987	2987	71.42	132.86	0.29	0.44
5	A'	1832	1832	310.41	119.22	0.34	0.51
6	A'	1653	1653	62.61	39.94	0.35	0.52
7	A'	1527	1527	108.11	220.87	0.25	0.40
8	A'	1465	1465	8.75	13.80	0.65	0.79
9	A'	1410	1410	11.46	28.40	0.35	0.51
10	A'	1276	1276	6.98	5.98	0.20	0.33
11	A'	1273	1273	22.34	6.55	0.63	0.77
12	A'	1200	1200	17.69	8.92	0.16	0.27
13	A'	1134	1134	23.87	16.62	0.36	0.53
14	A'	1034	1034	38.38	5.99	0.36	0.53
15	A'	984	984	9.96	5.17	0.13	0.23
16	A'	906	906	7.97	6.52	0.75	0.86
17	A'	762	762	81.79	3.16	0.68	0.81
18	A'	503	503	0.94	5.22	0.29	0.45
19	A'	206	206	7.06	0.39	0.35	0.52
20	A"	1034	1034	0.11	3.43	0.75	0.86
21	A"	940	940	1.12	1.16	0.75	0.86
22	A"	884	884	4.99	0.08	0.75	0.86
23	A"	801	801	65.46	0.38	0.75	0.86
24	A"	658	658	0.95	0.52	0.75	0.86
25	A"	620	620	10.33	0.28	0.75	0.86
26	A"	248	248	13.92	1.46	0.75	0.86
27	A"	154	154	3.94	0.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17691.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17691.3 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 M06-2X/Def2TZVPP

A	B	C
0.27754	0.06880	0.05513

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

Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.238	-0.279
C2	1.065	-1.610
C3	-0.256	-1.926
C4	0.000	0.282
C5	-0.953	-0.688
C6	-0.068	1.740
O7	-1.103	2.354
H8	1.961	-2.205
H9	-0.673	-2.918
H10	-2.015	-0.517
H11	0.913	2.247

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3420	2.2238	1.3593	2.2291	2.4042	3.5230	2.0574	3.2582	3.2622	2.5464
C2	1.3420		1.3585	2.1713	2.2190	3.5359	4.5179	1.0757	2.1757	3.2690	3.8594
C3	2.2238	1.3585		2.2234	1.4212	3.6708	4.3633	2.2345	1.0757	2.2548	4.3336
C4	1.3593	2.1713	2.2234		1.3602	1.4589	2.3469	3.1675	3.2700	2.1680	2.1662
C5	2.2291	2.2190	1.4212	1.3602		2.5840	3.0457	3.2857	2.2471	1.0760	3.4778
C6	2.4042	3.5359	3.6708	1.4589	2.5840		1.2034	4.4360	4.6964	2.9805	1.1042
O7	3.5230	4.5179	4.3633	2.3469	3.0457	1.2034		5.4929	5.2890	3.0122	2.0185
H8	2.0574	1.0757	2.2345	3.1675	3.2857	4.4360	5.4929		2.7294	4.3204	4.5734
H9	3.2582	2.1757	1.0757	3.2700	2.2471	4.6964	5.2890	2.7294		2.7506	5.4024
H10	3.2622	3.2690	2.2548	2.1680	1.0760	2.9805	3.0122	4.3204	2.7506		4.0263
H11	2.5464	3.8594	4.3336	2.1662	3.4778	1.1042	2.0185	4.5734	5.4024	4.0263

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.870	O1	C2	H8	116.204
O1	C4	C5	110.106	O1	C4	C6	117.053
C2	O1	C4	106.991	C2	C3	C5	105.913
C2	C3	H9	126.325	C3	C2	H8	132.926
C3	C5	C4	106.119	C3	C5	H10	128.555
C4	C5	H10	125.326	C4	C6	O7	123.367
C4	C6	H11	114.666	C5	C3	H9	127.762
C5	C4	C6	132.841	O7	C6	H11	121.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.237
2	C	0.002
3	C	-0.168
4	C	0.169
5	C	-0.160
6	C	0.081
7	O	-0.285
8	H	0.173
9	H	0.154
10	H	0.180
11	H	0.091

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

	x	y	z	Total
	1.549	-3.073	0.000	3.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.787	4.163	0.000
y	4.163	-40.061	0.000
z	0.000	0.000	-41.350

Traceless
	x	y	z
x	1.918	4.163	0.000
y	4.163	0.007	0.000
z	0.000	0.000	-1.926

Polar
3z²-r²	-3.852
x²-y²	1.274
xy	4.163
xz	0.000
yz	0.000

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

	x	y	z
x	9.480	-1.078	0.000
y	-1.078	12.829	0.000
z	0.000	0.000	5.313

<r²> (average value of r²) Å²

<r²>	191.821
(<r²>)^1/2	13.850

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)