CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBE/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-267.525378
Energy at 298.15K
HF Energy	-267.525378
Nuclear repulsion energy	218.812600

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 PBEPBE/3-21G

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.075	-0.259	0.000
C2	0.000	0.660	0.000
C3	0.534	-1.522	0.000
C4	-1.193	-0.035	0.000
C5	-0.911	-1.421	0.000
C6	0.348	2.112	0.000
H7	1.248	-2.336	0.000
H8	-2.187	0.402	0.000
H9	-1.638	-2.228	0.000
H10	-0.576	2.711	0.000
H11	0.943	2.378	0.893
H12	0.943	2.378	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4141	1.3738	2.2791	2.3013	2.4790	2.0849	3.3280	3.3520	3.3973	2.7870	2.7870
C2	1.4141		2.2463	1.3811	2.2723	1.4925	3.2461	2.2021	3.3203	2.1297	2.1534	2.1534
C3	1.3738	2.2463		2.2788	1.4487	3.6378	1.0832	3.3323	2.2837	4.3753	4.0214	4.0214
C4	2.2791	1.3811	2.2788		1.4145	2.6429	3.3547	1.0856	2.2375	2.8143	3.3442	3.3442
C5	2.3013	2.2723	1.4487	1.4145		3.7506	2.3448	2.2253	1.0856	4.1454	4.3209	4.3209
C6	2.4790	1.4925	3.6378	2.6429	3.7506		4.5379	3.0578	4.7725	1.1016	1.1053	1.1053
H7	2.0849	3.2461	1.0832	3.3547	2.3448	4.5379		4.3927	2.8873	5.3664	4.8080	4.8080
H8	3.3280	2.2021	3.3323	1.0856	2.2253	3.0578	4.3927		2.6869	2.8150	3.8075	3.8075
H9	3.3520	3.3203	2.2837	2.2375	1.0856	4.7725	2.8873	2.6869		5.0515	5.3547	5.3547
H10	3.3973	2.1297	4.3753	2.8143	4.1454	1.1016	5.3664	2.8150	5.0515		1.7929	1.7929
H11	2.7870	2.1534	4.0214	3.3442	4.3209	1.1053	4.8080	3.8075	5.3547	1.7929		1.7860
H12	2.7870	2.1534	4.0214	3.3442	4.3209	1.1053	4.8080	3.8075	5.3547	1.7929	1.7860

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	109.235	O1	C2	C6	117.029
O1	C3	C5	109.211	O1	C3	H7	115.611
C2	O1	C3	107.351	C2	C4	C5	108.731
C2	C4	H8	126.014	C2	C6	H10	109.445
C2	C6	H11	111.104	C2	C6	H12	111.104
C3	C5	C6	74.345	C3	C5	H9	128.028
C4	C2	C6	133.736	C4	C5	H9	126.500
C5	C3	H7	135.178	C5	C4	H8	125.255
H10	C6	H11	108.667	H10	C6	H12	108.667
H11	C6	H12	107.782

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.446
2	C	0.275
3	C	0.042
4	C	-0.237
5	C	-0.259
6	C	-0.675
7	H	0.221
8	H	0.193
9	H	0.193
10	H	0.225
11	H	0.234
12	H	0.234

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

	x	y	z	Total
	-0.480	0.456	0.000	0.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.736	-0.568	0.000
y	-0.568	-29.576	0.000
z	0.000	0.000	-38.402

Traceless
	x	y	z
x	0.253	-0.568	0.000
y	-0.568	6.493	0.000
z	0.000	0.000	-6.746

Polar
3z²-r²	-13.492
x²-y²	-4.160
xy	-0.568
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>	144.271
(<r²>)^1/2	12.011

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

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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