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/STO-3G

	hartrees
Energy at 0K	-338.902211
Energy at 298.15K	-338.906660
HF Energy	-338.902211
Nuclear repulsion energy	267.003441

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/STO-3G

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'	3599	3599	27.71	79.67	0.12	0.22
2	A'	3578	3578	19.78	23.14	0.75	0.85
3	A'	3556	3556	22.23	51.58	0.60	0.75
4	A'	3304	3304	25.25	55.68	0.38	0.55
5	A'	1890	1890	69.01	69.10	0.27	0.43
6	A'	1756	1756	0.82	2.11	0.42	0.59
7	A'	1624	1624	26.37	69.25	0.34	0.50
8	A'	1543	1543	34.73	71.17	0.39	0.56
9	A'	1477	1477	5.82	8.08	0.29	0.45
10	A'	1428	1428	22.54	2.57	0.54	0.70
11	A'	1333	1333	21.56	13.84	0.46	0.63
12	A'	1248	1248	5.02	2.66	0.50	0.66
13	A'	1187	1187	3.01	10.43	0.54	0.70
14	A'	1106	1106	14.26	4.39	0.48	0.64
15	A'	998	998	6.80	3.32	0.10	0.18
16	A'	940	940	4.35	6.03	0.71	0.83
17	A'	773	773	42.55	1.55	0.73	0.84
18	A'	506	506	1.15	3.68	0.37	0.54
19	A'	180	180	1.77	0.83	0.65	0.79
20	A"	997	997	1.47	7.04	0.75	0.86
21	A"	982	982	0.10	0.14	0.75	0.86
22	A"	913	913	1.81	0.90	0.75	0.86
23	A"	826	826	24.05	1.40	0.75	0.86
24	A"	655	655	0.42	0.55	0.75	0.86
25	A"	632	632	1.36	1.47	0.75	0.86
26	A"	266	266	4.83	0.72	0.75	0.86
27	A"	121	121	1.17	0.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18709.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18709.4 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/STO-3G

A	B	C
0.26482	0.06731	0.05367

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.483	-0.940
C2	-0.647	-1.744
C3	-1.791	-0.996
C4	0.000	0.373
C5	-1.374	0.376
C6	0.995	1.500
O7	2.231	1.363
H8	-0.470	-2.823
H9	-2.813	-1.371
H10	-2.014	1.257
H11	0.491	2.497

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3868	2.2756	1.3991	2.2767	2.4928	2.8911	2.1104	3.3245	3.3268	3.4375
C2	1.3868		1.3677	2.2133	2.2413	3.6353	4.2348	1.0932	2.1983	3.2981	4.3913
C3	2.2756	1.3677		2.2542	1.4335	3.7402	4.6627	2.2549	1.0883	2.2638	4.1726
C4	1.3991	2.2133	2.2542		1.3744	1.5032	2.4407	3.2300	3.3095	2.2000	2.1807
C5	2.2767	2.2413	1.4335	1.3744		2.6222	3.7378	3.3241	2.2628	1.0891	2.8251
C6	2.4928	3.6353	3.7402	1.5032	2.6222		1.2432	4.5639	4.7684	3.0189	1.1177
O7	2.8911	4.2348	4.6627	2.4407	3.7378	1.2432		4.9818	5.7370	4.2463	2.0764
H8	2.1104	1.0932	2.2549	3.2300	3.3241	4.5639	4.9818		2.7564	4.3625	5.4063
H9	3.3245	2.1983	1.0883	3.3095	2.2628	4.7684	5.7370	2.7564		2.7465	5.0872
H10	3.3268	3.2981	2.2638	2.2000	1.0891	3.0189	4.2463	4.3625	2.7465		2.7957
H11	3.4375	4.3913	4.1726	2.1807	2.8251	1.1177	2.0764	5.4063	5.0872	2.7957

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.404	O1	C2	H8	116.128
O1	C4	C5	110.347	O1	C4	C6	118.345
C2	O1	C4	105.207	C2	C3	C5	106.261
C2	C3	H9	126.665	C3	C2	H8	132.468
C3	C5	C4	106.782	C3	C5	H10	127.101
C4	C5	H10	126.118	C4	C6	O7	125.147
C4	C6	H11	111.777	C5	C3	H9	127.074
C5	C4	C6	131.307	O7	C6	H11	123.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.133
2	C	0.022
3	C	-0.112
4	C	0.059
5	C	-0.103
6	C	0.089
7	O	-0.166
8	H	0.099
9	H	0.089
10	H	0.088
11	H	0.067

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

	x	y	z	Total
	-2.192	-0.282	0.000	2.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.699	-1.167	0.000
y	-1.167	-32.114	0.000
z	0.000	0.000	-36.782

Traceless
	x	y	z
x	-5.251	-1.167	0.000
y	-1.167	6.126	0.000
z	0.000	0.000	-0.875

Polar
3z²-r²	-1.750
x²-y²	-7.585
xy	-1.167
xz	0.000
yz	0.000

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

	x	y	z
x	6.944	1.254	0.000
y	1.254	6.418	0.000
z	0.000	0.000	1.045

<r²> (average value of r²) Å²

<r²>	194.727
(<r²>)^1/2	13.954

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-338.902949
Energy at 298.15K	-338.907405
HF Energy	-338.902949
Nuclear repulsion energy	266.191303

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/STO-3G

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'	3599	3599	26.86	78.07	0.12	0.22
2	A'	3579	3579	21.20	20.73	0.75	0.86
3	A'	3557	3557	23.61	52.21	0.60	0.75
4	A'	3303	3303	24.81	59.67	0.38	0.55
5	A'	1888	1888	53.12	46.86	0.28	0.44
6	A'	1762	1762	10.95	8.45	0.31	0.47
7	A'	1620	1620	57.07	109.05	0.31	0.47
8	A'	1549	1549	22.69	60.19	0.43	0.60
9	A'	1486	1486	23.21	11.58	0.62	0.77
10	A'	1402	1402	3.56	3.12	0.60	0.75
11	A'	1327	1327	23.89	6.22	0.32	0.48
12	A'	1235	1235	3.16	1.80	0.38	0.55
13	A'	1192	1192	8.20	12.76	0.54	0.70
14	A'	1100	1100	11.18	2.63	0.32	0.49
15	A'	1016	1016	5.07	3.53	0.16	0.27
16	A'	940	940	2.91	5.52	0.73	0.85
17	A'	766	766	48.03	2.77	0.73	0.84
18	A'	498	498	0.50	3.41	0.39	0.56
19	A'	186	186	2.06	0.31	0.44	0.61
20	A"	1000	1000	1.56	6.39	0.75	0.86
21	A"	984	984	0.28	0.24	0.75	0.86
22	A"	918	918	2.27	1.83	0.75	0.86
23	A"	826	826	23.29	1.43	0.75	0.86
24	A"	654	654	0.92	0.22	0.75	0.86
25	A"	629	629	1.60	1.22	0.75	0.86
26	A"	251	251	5.25	1.51	0.75	0.86
27	A"	138	138	2.36	0.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18701.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18701.9 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/STO-3G

A	B	C
0.26729	0.06541	0.05255

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.284	-0.277
C2	1.086	-1.650
C3	-0.246	-1.961
C4	0.000	0.279
C5	-0.951	-0.712
C6	-0.089	1.780
O7	-1.158	2.414
H8	1.988	-2.267
H9	-0.680	-2.959
H10	-2.030	-0.562
H11	0.915	2.273

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3872	2.2753	1.3996	2.2774	2.4730	3.6342	2.1108	3.3242	3.3267	2.5765
C2	1.3872		1.3673	2.2137	2.2425	3.6253	4.6422	1.0931	2.1977	3.3004	3.9264
C3	2.2753	1.3673		2.2538	1.4345	3.7442	4.4690	2.2546	1.0883	2.2676	4.3900
C4	1.3996	2.2137	2.2538		1.3738	1.5032	2.4286	3.2305	3.3091	2.1975	2.1934
C5	2.2774	2.2425	1.4345	1.3738		2.6369	3.1326	3.3252	2.2637	1.0894	3.5201
C6	2.4730	3.6253	3.7442	1.5032	2.6369		1.2435	4.5486	4.7758	3.0418	1.1181
O7	3.6342	4.6422	4.4690	2.4286	3.1326	1.2435		5.6401	5.3944	3.1007	2.0781
H8	2.1108	1.0931	2.2546	3.2305	3.3252	4.5486	5.6401		2.7556	4.3650	4.6650
H9	3.3242	2.1977	1.0883	3.3091	2.2637	4.7758	5.3944	2.7556		2.7519	5.4696
H10	3.3267	3.3004	2.2676	2.1975	1.0894	3.0418	3.1007	4.3650	2.7519		4.0876
H11	2.5765	3.9264	4.3900	2.1934	3.5201	1.1181	2.0781	4.6650	5.4696	4.0876

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.383	O1	C2	H8	116.141
O1	C4	C5	110.397	O1	C4	C6	116.805
C2	O1	C4	105.191	C2	C3	C5	106.305
C2	C3	H9	126.628	C3	C2	H8	132.476
C3	C5	C4	106.724	C3	C5	H10	127.380
C4	C5	H10	125.896	C4	C6	O7	124.036
C4	C6	H11	112.778	C5	C3	H9	127.066
C5	C4	C6	132.799	O7	C6	H11	123.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.141
2	C	0.020
3	C	-0.111
4	C	0.058
5	C	-0.099
6	C	0.089
7	O	-0.169
8	H	0.098
9	H	0.089
10	H	0.095
11	H	0.070

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

	x	y	z	Total
	0.969	-1.599	0.000	1.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.090	2.161	0.000
y	2.161	-36.305	0.000
z	0.000	0.000	-36.774

Traceless
	x	y	z
x	0.450	2.161	0.000
y	2.161	0.127	0.000
z	0.000	0.000	-0.577

Polar
3z²-r²	-1.153
x²-y²	0.215
xy	2.161
xz	0.000
yz	0.000

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

	x	y	z
x	5.542	-0.878	0.000
y	-0.878	7.762	0.000
z	0.000	0.000	1.043

<r²> (average value of r²) Å²

<r²>	197.471
(<r²>)^1/2	14.052

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/STO-3G

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/STO-3G

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)