CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-267.863357
Energy at 298.15K
HF Energy	-267.863357
Nuclear repulsion energy	220.143155

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 B3LYP/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.064	-0.254	0.000
C2	0.000	0.663	0.000
C3	0.488	-1.534	0.000
C4	-1.182	-0.019	0.000
C5	-0.868	-1.430	0.000
C6	0.350	2.112	0.000
H7	1.177	-2.359	0.000
H8	-2.166	0.418	0.000
H9	-1.573	-2.243	0.000
H10	-0.564	2.711	0.000
H11	0.941	2.373	0.886
H12	0.941	2.373	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4043	1.4037	2.2576	2.2616	2.4707	2.1080	3.2986	3.3035	3.3823	2.7745	2.7745
C2	1.4043		2.2508	1.3642	2.2658	1.4902	3.2429	2.1795	3.3048	2.1242	2.1431	2.1431
C3	1.4037	2.2508		2.2550	1.3603	3.6483	1.0743	3.2948	2.1804	4.3736	4.0314	4.0314
C4	2.2576	1.3642	2.2550		1.4456	2.6237	3.3223	1.0768	2.2587	2.7988	3.3181	3.3181
C5	2.2616	2.2658	1.3603	1.4456		3.7450	2.2459	2.2582	1.0767	4.1521	4.3031	4.3031
C6	2.4707	1.4902	3.6483	2.6237	3.7450		4.5462	3.0325	4.7606	1.0930	1.0965	1.0965
H7	2.1080	3.2429	1.0743	3.3223	2.2459	4.5462		4.3456	2.7528	5.3604	4.8194	4.8194
H8	3.2986	2.1795	3.2948	1.0768	2.2582	3.0325	4.3456		2.7264	2.7969	3.7759	3.7759
H9	3.3035	3.3048	2.1804	2.2587	1.0767	4.7606	2.7528	2.7264		5.0560	5.3305	5.3305
H10	3.3823	2.1242	4.3736	2.7988	4.1521	1.0930	5.3604	2.7969	5.0560		1.7789	1.7789
H11	2.7745	2.1431	4.0314	3.3181	4.3031	1.0965	4.8194	3.7759	5.3305	1.7789		1.7715
H12	2.7745	2.1431	4.0314	3.3181	4.3031	1.0965	4.8194	3.7759	5.3305	1.7789	1.7715

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	109.257	O1	C2	C6	117.176
O1	C3	C5	109.805	O1	C3	H7	115.945
C2	O1	C3	106.557	C2	C4	C5	107.454
C2	C4	H8	126.074	C2	C6	H10	109.683
C2	C6	H11	110.981	C2	C6	H12	110.981
C3	C5	C6	75.417	C3	C5	H9	126.551
C4	C2	C6	133.566	C4	C5	H9	126.523
C5	C3	H7	134.250	C5	C4	H8	126.472
H10	C6	H11	108.680	H10	C6	H12	108.680
H11	C6	H12	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.494
2	C	0.310
3	C	0.072
4	C	-0.241
5	C	-0.252
6	C	-0.627
7	H	0.212
8	H	0.181
9	H	0.186
10	H	0.210
11	H	0.221
12	H	0.221

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

	x	y	z	Total
	-0.638	0.340	0.000	0.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.349	-0.444	0.000
y	-0.444	-29.181	0.000
z	0.000	0.000	-38.132

Traceless
	x	y	z
x	-0.693	-0.444	0.000
y	-0.444	7.060	0.000
z	0.000	0.000	-6.367

Polar
3z²-r²	-12.734
x²-y²	-5.169
xy	-0.444
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>	143.165
(<r²>)^1/2	11.965

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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