CCCBDB calculation results Page

using model chemistry: BLYP/3-21G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-267.752617
Energy at 298.15K
HF Energy	-267.752617
Nuclear repulsion energy	217.814252

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 BLYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.072	-0.228	0.000
C2	0.000	0.677	0.000
C3	0.509	-1.532	0.000
C4	-1.224	-0.064	0.000
C5	-0.860	-1.454	0.000
C6	0.351	2.135	0.000
H7	1.221	-2.346	0.000
H8	-2.224	0.355	0.000
H9	-1.542	-2.296	0.000
H10	-0.570	2.737	0.000
H11	0.945	2.401	0.891
H12	0.945	2.401	-0.891

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4029	1.4204	2.3019	2.2875	2.4707	2.1236	3.3470	3.3326	3.3894	2.7786	2.7786
C2	1.4029		2.2675	1.4317	2.2980	1.4993	3.2610	2.2476	3.3494	2.1373	2.1581	2.1581
C3	1.4204	2.2675		2.2714	1.3710	3.6707	1.0815	3.3212	2.1883	4.4037	4.0561	4.0561
C4	2.3019	1.4317	2.2714		1.4364	2.7053	3.3447	1.0840	2.2542	2.8772	3.4027	3.4027
C5	2.2875	2.2980	1.3710	1.4364		3.7875	2.2640	2.2653	1.0837	4.2011	4.3484	4.3484
C6	2.4707	1.4993	3.6707	2.7053	3.7875		4.5652	3.1307	4.8184	1.1000	1.1039	1.1039
H7	2.1236	3.2610	1.0815	3.3447	2.2640	4.5652		4.3776	2.7628	5.3899	4.8379	4.8379
H8	3.3470	2.2476	3.3212	1.0840	2.2653	3.1307	4.3776		2.7371	2.9009	3.8764	3.8764
H9	3.3326	3.3494	2.1883	2.2542	1.0837	4.8184	2.7628	2.7371		5.1264	5.3887	5.3887
H10	3.3894	2.1373	4.4037	2.8772	4.2011	1.1000	5.3899	2.9009	5.1264		1.7898	1.7898
H11	2.7786	2.1581	4.0561	3.4027	4.3484	1.1039	4.8379	3.8764	5.3887	1.7898		1.7829
H12	2.7786	2.1581	4.0561	3.4027	4.3484	1.1039	4.8379	3.8764	5.3887	1.7898	1.7829

picture of 2-methylfuran state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.597	O1	C2	C6	116.671
O1	C3	C5	110.056	O1	C3	H7	115.505
C2	O1	C3	106.859	C2	C4	C5	106.499
C2	C4	H8	126.061	C2	C6	H10	109.669
C2	C6	H11	111.086	C2	C6	H12	111.086
C3	C5	C6	74.643	C3	C5	H9	125.706
C4	C2	C6	134.732	C4	C5	H9	126.305
C5	C3	H7	134.440	C5	C4	H8	127.440
H10	C6	H11	108.603	H10	C6	H12	108.603
H11	C6	H12	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.443
2	C	0.297
3	C	0.060
4	C	-0.213
5	C	-0.218
6	C	-0.602
7	H	0.189
8	H	0.155
9	H	0.163
10	H	0.198
11	H	0.207
12	H	0.207

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

	x	y	z	Total
	-0.494	0.359	0.000	0.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.285	-0.390	0.000
y	-0.390	-29.466	0.000
z	0.000	0.000	-38.184

Traceless
	x	y	z
x	-0.460	-0.390	0.000
y	-0.390	6.768	0.000
z	0.000	0.000	-6.308

Polar
3z²-r²	-12.617
x²-y²	-4.819
xy	-0.390
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	145.883
(<r²>)^1/2	12.078

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All results from a given calculation for C5H6O (2-methylfuran)

using model chemistry: BLYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₅H₆O (2-methylfuran)