CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-269.254110
Energy at 298.15K
HF Energy	-269.254110
Nuclear repulsion energy	222.426981

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.022	-0.184	0.000
C2	0.000	0.651	0.000
C3	0.546	-1.461	0.000
C4	-1.227	-0.112	0.000
C5	-0.813	-1.457	0.000
C6	0.325	2.099	0.000
H7	1.291	-2.241	0.000
H8	-2.229	0.295	0.000
H9	-1.439	-2.339	0.000
H10	-0.597	2.685	0.000
H11	0.909	2.379	0.884
H12	0.909	2.379	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3193	1.3626	2.2500	2.2333	2.3872	2.0749	3.2856	3.2706	3.2938	2.7133	2.7133
C2	1.3193		2.1811	1.4453	2.2597	1.4845	3.1673	2.2571	3.3180	2.1196	2.1432	2.1432
C3	1.3626	2.1811		2.2276	1.3588	3.5670	1.0793	3.2836	2.1701	4.3002	3.9567	3.9567
C4	2.2500	1.4453	2.2276		1.4074	2.7022	3.2977	1.0813	2.2366	2.8671	3.3986	3.3986
C5	2.2333	2.2597	1.3588	1.4074		3.7345	2.2455	2.2530	1.0810	4.1477	4.2968	4.2968
C6	2.3872	1.4845	3.5670	2.7022	3.7345		4.4469	3.1271	4.7760	1.0924	1.0959	1.0959
H7	2.0749	3.1673	1.0793	3.2977	2.2455	4.4469		4.3387	2.7316	5.2755	4.7193	4.7193
H8	3.2856	2.2571	3.2836	1.0813	2.2530	3.1271	4.3387		2.7500	2.8935	3.8690	3.8690
H9	3.2706	3.3180	2.1701	2.2366	1.0810	4.7760	2.7316	2.7500		5.0936	5.3431	5.3431
H10	3.2938	2.1196	4.3002	2.8671	4.1477	1.0924	5.2755	2.8935	5.0936		1.7732	1.7732
H11	2.7133	2.1432	3.9567	3.3986	4.2968	1.0959	4.7193	3.8690	5.3431	1.7732		1.7688
H12	2.7133	2.1432	3.9567	3.3986	4.2968	1.0959	4.7193	3.8690	5.3431	1.7732	1.7688

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	108.863	O1	C2	C6	116.607
O1	C3	C5	110.294	O1	C3	H7	115.879
C2	O1	C3	108.822	C2	C4	C5	104.762
C2	C4	H8	125.987	C2	C6	H10	109.745
C2	C6	H11	111.426	C2	C6	H12	111.426
C3	C5	C6	72.398	C3	C5	H9	125.223
C4	C2	C6	134.530	C4	C5	H9	127.518
C5	C3	H7	133.827	C5	C4	H8	129.251
H10	C6	H11	108.258	H10	C6	H12	108.258
H11	C6	H12	107.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.162
2	C	-0.053
3	C	-0.009
4	C	0.167
5	C	-0.212
6	C	-0.750
7	H	0.160
8	H	0.155
9	H	0.160
10	H	0.177
11	H	0.183
12	H	0.183

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

	x	y	z	Total
	-0.350	0.405	0.000	0.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.323	-0.378	0.000
y	-0.378	-30.258	0.000
z	0.000	0.000	-38.435

Traceless
	x	y	z
x	0.023	-0.378	0.000
y	-0.378	6.121	0.000
z	0.000	0.000	-6.145

Polar
3z²-r²	-12.290
x²-y²	-4.065
xy	-0.378
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>	141.485
(<r²>)^1/2	11.895

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

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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