CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-47.741105
Energy at 298.15K
HF Energy	-47.741105
Nuclear repulsion energy	114.407123

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/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.066	-0.286	0.000
C2	0.000	0.673	0.000
C3	0.466	-1.559	0.000
C4	-1.183	0.016	0.000
C5	-0.906	-1.428	0.000
C6	0.396	2.122	0.000
H7	1.145	-2.397	0.000
H8	-2.162	0.476	0.000
H9	-1.634	-2.228	0.000
H10	-0.501	2.751	0.000
H11	0.994	2.372	0.886
H12	0.994	2.372	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4334	1.4075	2.2694	2.2794	2.4991	2.1128	3.3167	3.3266	3.4170	2.8029	2.8029
C2	1.4334		2.2794	1.3532	2.2879	1.5024	3.2762	2.1706	3.3294	2.1377	2.1596	2.1596
C3	1.4075	2.2794		2.2800	1.3782	3.6813	1.0790	3.3236	2.2044	4.4165	4.0643	4.0643
C4	2.2694	1.3532	2.2800		1.4704	2.6322	3.3530	1.0816	2.2887	2.8185	3.3287	3.3287
C5	2.2794	2.2879	1.3782	1.4704		3.7813	2.2686	2.2814	1.0817	4.1985	4.3408	4.3408
C6	2.4991	1.5024	3.6813	2.6322	3.7813		4.5806	3.0410	4.8003	1.0954	1.0984	1.0984
H7	2.1128	3.2762	1.0790	3.3530	2.2686	4.5806		4.3810	2.7849	5.4045	4.8534	4.8534
H8	3.3167	2.1706	3.3236	1.0816	2.2814	3.0410	4.3810		2.7554	2.8158	3.7869	3.7869
H9	3.3266	3.3294	2.2044	2.2887	1.0817	4.8003	2.7849	2.7554		5.1059	5.3721	5.3721
H10	3.4170	2.1377	4.4165	2.8185	4.1985	1.0954	5.4045	2.8158	5.1059		1.7791	1.7791
H11	2.8029	2.1596	4.0643	3.3287	4.3408	1.0984	4.8534	3.7869	5.3721	1.7791		1.7726
H12	2.8029	2.1596	4.0643	3.3287	4.3408	1.0984	4.8534	3.7869	5.3721	1.7791	1.7726

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	109.021	O1	C2	C6	116.675
O1	C3	C5	109.814	O1	C3	H7	115.732
C2	O1	C3	106.702	C2	C4	C5	108.176
C2	C4	H8	125.758	C2	C6	H10	109.756
C2	C6	H11	111.321	C2	C6	H12	111.321
C3	C5	C6	75.292	C3	C5	H9	126.896
C4	C2	C6	134.304	C4	C5	H9	126.816
C5	C3	H7	134.454	C5	C4	H8	126.066
H10	C6	H11	108.376	H10	C6	H12	108.376
H11	C6	H12	107.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.184
2	C	0.170
3	C	-0.164
4	C	-0.134
5	C	-0.119
6	C	-0.660
7	H	0.185
8	H	0.204
9	H	0.183
10	H	0.170
11	H	0.174
12	H	0.174

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

	x	y	z	Total
	-0.979	0.379	0.000	1.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.317	-0.339	0.000
y	-0.339	-29.494	0.000
z	0.000	0.000	-38.462

Traceless
	x	y	z
x	-1.339	-0.339	0.000
y	-0.339	7.395	0.000
z	0.000	0.000	-6.057

Polar
3z²-r²	-12.113
x²-y²	-5.823
xy	-0.339
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>	119.102
(<r²>)^1/2	10.913

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

using model chemistry: B3LYP/CEP-121G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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