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/6-311G*

	hartrees
Energy at 0K	-343.292626
Energy at 298.15K	-343.297516
HF Energy	-343.292626
Nuclear repulsion energy	272.663781

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/6-311G*

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'	3317	3317	0.16	135.30	0.15	0.25
2	A'	3296	3296	0.19	56.40	0.48	0.64
3	A'	3283	3283	1.13	70.21	0.61	0.75
4	A'	2977	2977	98.61	126.22	0.31	0.47
5	A'	1855	1855	340.07	132.02	0.33	0.49
6	A'	1650	1650	9.01	16.68	0.42	0.59
7	A'	1543	1543	49.49	110.11	0.29	0.45
8	A'	1459	1459	45.38	49.40	0.38	0.55
9	A'	1415	1415	1.66	13.85	0.11	0.20
10	A'	1330	1330	43.37	7.04	0.46	0.63
11	A'	1261	1261	5.82	12.00	0.49	0.66
12	A'	1220	1220	13.74	4.80	0.14	0.24
13	A'	1130	1130	10.33	11.25	0.41	0.58
14	A'	1046	1046	41.99	6.13	0.38	0.55
15	A'	973	973	19.04	3.85	0.11	0.20
16	A'	910	910	10.51	8.48	0.73	0.84
17	A'	776	776	72.80	1.62	0.75	0.85
18	A'	504	504	1.20	6.51	0.31	0.47
19	A'	200	200	5.96	1.02	0.66	0.80
20	A"	1025	1025	0.05	4.64	0.75	0.86
21	A"	914	914	1.08	1.06	0.75	0.86
22	A"	861	861	6.47	0.18	0.75	0.86
23	A"	793	793	73.69	0.07	0.75	0.86
24	A"	665	665	1.64	2.31	0.75	0.86
25	A"	616	616	9.08	0.20	0.75	0.86
26	A"	290	290	14.85	0.59	0.75	0.86
27	A"	135	135	1.52	1.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17720.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17720.5 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/6-311G*

A	B	C
0.27458	0.07048	0.05609

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	0.498	-0.895
C2	-0.553	-1.731
C3	-1.728	-1.045
C4	0.000	0.365
C5	-1.364	0.332
C6	0.925	1.496
O7	2.123	1.404
H8	-0.316	-2.782
H9	-2.720	-1.467
H10	-2.021	1.189
H11	0.415	2.480

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3426	2.2307	1.3545	2.2300	2.4295	2.8158	2.0546	3.2678	3.2688	3.3757
C2	1.3426		1.3605	2.1673	2.2168	3.5497	4.1219	1.0778	2.1825	3.2679	4.3203
C3	2.2307	1.3605		2.2300	1.4244	3.6738	4.5637	2.2391	1.0779	2.2529	4.1249
C4	1.3545	2.1673	2.2300		1.3645	1.4617	2.3637	3.1625	3.2791	2.1823	2.1553
C5	2.2300	2.2168	1.4244	1.3645		2.5682	3.6481	3.2862	2.2529	1.0793	2.7886
C6	2.4295	3.5497	3.6738	1.4617	2.5682		1.2014	4.4547	4.6976	2.9617	1.1075
O7	2.8158	4.1219	4.5637	2.3637	3.6481	1.2014		4.8446	5.6299	4.1492	2.0182
H8	2.0546	1.0778	2.2391	3.1625	3.2862	4.4547	4.8446		2.7404	4.3217	5.3121
H9	3.2678	2.1825	1.0779	3.2791	2.2529	4.6976	5.6299	2.7404		2.7466	5.0402
H10	3.2688	3.2679	2.2529	2.1823	1.0793	2.9617	4.1492	4.3217	2.7466		2.7565
H11	3.3757	4.3203	4.1249	2.1553	2.7886	1.1075	2.0182	5.3121	5.0402	2.7565

picture of furfural state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	111.223	O1	C2	H8	115.748
O1	C4	C5	110.194	O1	C4	C6	119.188
C2	O1	C4	106.943	C2	C3	C5	105.480
C2	C3	H9	126.653	C3	C2	H8	133.029
C3	C5	C4	106.160	C3	C5	H10	127.733
C4	C5	H10	126.107	C4	C6	O7	124.854
C4	C6	H11	113.325	C5	C3	H9	127.867
C5	C4	C6	130.618	O7	C6	H11	121.821

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.243
2	C	-0.023
3	C	-0.299
4	C	0.112
5	C	-0.259
6	C	0.099
7	O	-0.311
8	H	0.248
9	H	0.241
10	H	0.251
11	H	0.186

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

	x	y	z	Total
	-3.861	-0.897	0.000	3.964
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.840	-2.627	0.000
y	-2.627	-33.210	0.000
z	0.000	0.000	-41.525

Traceless
	x	y	z
x	-6.473	-2.627	0.000
y	-2.627	9.473	0.000
z	0.000	0.000	-3.000

Polar
3z²-r²	-6.000
x²-y²	-10.631
xy	-2.627
xz	0.000
yz	0.000

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

	x	y	z
x	10.540	1.685	0.000
y	1.685	10.147	0.000
z	0.000	0.000	3.969

<r²> (average value of r²) Å²

<r²>	189.587
(<r²>)^1/2	13.769

Conformer 2 (OCCO trans)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-343.294510
Energy at 298.15K	-343.299388
HF Energy	-343.294510
Nuclear repulsion energy	271.809856

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/6-311G*

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'	3319	3319	0.18	138.13	0.15	0.26
2	A'	3303	3303	0.73	35.86	0.26	0.41
3	A'	3291	3291	0.69	79.98	0.74	0.85
4	A'	2994	2994	89.70	136.96	0.31	0.48
5	A'	1848	1848	288.12	98.79	0.35	0.52
6	A'	1657	1657	55.29	37.73	0.36	0.53
7	A'	1533	1533	107.28	187.82	0.28	0.44
8	A'	1471	1471	9.76	14.31	0.64	0.78
9	A'	1414	1414	12.76	24.13	0.38	0.55
10	A'	1280	1280	9.75	4.34	0.18	0.31
11	A'	1275	1275	22.50	5.18	0.67	0.80
12	A'	1203	1203	18.90	6.97	0.17	0.29
13	A'	1136	1136	24.34	14.78	0.42	0.59
14	A'	1041	1041	38.46	5.07	0.34	0.51
15	A'	986	986	8.58	4.10	0.18	0.31
16	A'	909	909	7.81	7.15	0.75	0.86
17	A'	764	764	81.65	2.85	0.72	0.83
18	A'	503	503	1.16	5.29	0.38	0.55
19	A'	205	205	7.20	0.37	0.39	0.56
20	A"	1030	1030	0.01	6.03	0.75	0.86
21	A"	919	919	1.60	1.34	0.75	0.86
22	A"	869	869	7.44	0.07	0.75	0.86
23	A"	792	792	69.33	0.17	0.75	0.86
24	A"	656	656	1.29	1.14	0.75	0.86
25	A"	617	617	12.39	0.39	0.75	0.86
26	A"	251	251	15.49	1.70	0.75	0.86
27	A"	158	158	3.08	1.05	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17711.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17711.2 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/6-311G*

A	B	C
0.27624	0.06874	0.05505

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
O1	1.249	-0.253
C2	1.101	-1.589
C3	-0.216	-1.932
C4	0.000	0.284
C5	-0.938	-0.705
C6	-0.108	1.742
O7	-1.160	2.325
H8	2.013	-2.163
H9	-0.617	-2.933
H10	-2.005	-0.551
H11	0.861	2.277

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11
O1		1.3437	2.2287	1.3600	2.2331	2.4127	3.5289	2.0568	3.2656	3.2681	2.5596
C2	1.3437		1.3610	2.1722	2.2218	3.5428	4.5198	1.0777	2.1810	3.2746	3.8729
C3	2.2287	1.3610		2.2267	1.4238	3.6755	4.3605	2.2407	1.0780	2.2600	4.3445
C4	1.3600	2.1722	2.2267		1.3626	1.4617	2.3477	3.1684	3.2757	2.1720	2.1706
C5	2.2331	2.2218	1.4238	1.3626		2.5833	3.0377	3.2910	2.2514	1.0785	3.4817
C6	2.4127	3.5428	3.6755	1.4617	2.5833		1.2035	4.4433	4.7024	2.9761	1.1062
O7	3.5289	4.5198	4.3605	2.3477	3.0377	1.2035		5.4963	5.2860	2.9975	2.0216
H8	2.0568	1.0777	2.2407	3.1684	3.2910	4.4433	5.4963		2.7397	4.3290	4.5868
H9	3.2656	2.1810	1.0780	3.2757	2.2514	4.7024	5.2860	2.7397		2.7571	5.4152
H10	3.2681	3.2746	2.2600	2.1720	1.0785	2.9761	2.9975	4.3290	2.7571		4.0260
H11	2.5596	3.8729	4.3445	2.1706	3.4817	1.1062	2.0216	4.5868	5.4152	4.0260

picture of furfural state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	110.969	O1	C2	H8	115.859
O1	C4	C5	110.216	O1	C4	C6	117.487
C2	O1	C4	106.916	C2	C3	C5	105.823
C2	C3	H9	126.424	C3	C2	H8	133.172
C3	C5	C4	106.076	C3	C5	H10	128.629
C4	C5	H10	125.295	C4	C6	O7	123.207
C4	C6	H11	114.702	C5	C3	H9	127.753
C5	C4	C6	132.297	O7	C6	H11	122.091

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.268
2	C	-0.027
3	C	-0.297
4	C	0.100
5	C	-0.220
6	C	0.088
7	O	-0.317
8	H	0.247
9	H	0.241
10	H	0.258
11	H	0.195

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

	x	y	z	Total
	1.547	-2.968	0.000	3.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.666	3.907	0.000
y	3.907	-39.294	0.000
z	0.000	0.000	-41.493

Traceless
	x	y	z
x	1.727	3.907	0.000
y	3.907	0.786	0.000
z	0.000	0.000	-2.513

Polar
3z²-r²	-5.027
x²-y²	0.628
xy	3.907
xz	0.000
yz	0.000

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

	x	y	z
x	8.840	-1.037	0.000
y	-1.037	11.816	0.000
z	0.000	0.000	3.946

<r²> (average value of r²) Å²

<r²>	191.947
(<r²>)^1/2	13.854

All results from a given calculation for C₅H₄O₂ (furfural)

using model chemistry: M06-2X/6-311G*

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/6-311G*

States and conformations

Conformer 1 (OCCO cis)

Conformer 2 (OCCO trans)

All results from a given calculation for C₅H₄O₂ (furfural)