CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G**

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 M06-2X/6-311G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-269.296667
Energy at 298.15K	-269.303462
HF Energy	-269.296667
Nuclear repulsion energy	223.253383

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 M06-2X/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3290	0.10
2	A'	3269	3269	0.43
3	A'	3256	3256	2.74
4	A'	3168	3168	7.10
5	A'	3070	3070	17.85
6	A'	1677	1677	17.74
7	A'	1574	1574	21.81
8	A'	1502	1502	7.82
9	A'	1438	1438	8.54
10	A'	1419	1419	0.02
11	A'	1279	1279	19.92
12	A'	1252	1252	0.67
13	A'	1197	1197	24.07
14	A'	1133	1133	5.95
15	A'	1037	1037	23.19
16	A'	1002	1002	2.16
17	A'	961	961	18.11
18	A'	909	909	2.72
19	A'	668	668	0.78
20	A'	339	339	2.22
21	A"	3133	3133	9.45
22	A"	1486	1486	9.36
23	A"	1077	1077	2.27
24	A"	893	893	0.00
25	A"	820	820	16.64
26	A"	758	758	63.51
27	A"	653	653	1.92
28	A"	621	621	9.25
29	A"	253	253	6.30
30	A"	180	180	0.66

Unscaled Zero Point Vibrational Energy (zpe) 21655.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21655.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G**

A	B	C
0.29665	0.11894	0.08627

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.030	-0.242	0.000
C2	0.000	0.642	0.000
C3	0.496	-1.489	0.000
C4	-1.181	-0.026	0.000
C5	-0.855	-1.424	0.000
C6	0.359	2.084	0.000
H7	1.199	-2.304	0.000
H8	-2.162	0.420	0.000
H9	-1.537	-2.259	0.000
H10	-0.547	2.688	0.000
H11	0.949	2.339	0.884
H12	0.949	2.339	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3575	1.3563	2.2212	2.2250	2.4210	2.0680	3.2597	3.2639	3.3279	2.7292	2.7292
C2	1.3575		2.1879	1.3570	2.2364	1.4859	3.1804	2.1733	3.2828	2.1180	2.1352	2.1352
C3	1.3563	2.1879		2.2249	1.3526	3.5755	1.0764	3.2720	2.1732	4.3053	3.9543	3.9543
C4	2.2212	1.3570	2.2249		1.4353	2.6125	3.2941	1.0777	2.2607	2.7875	3.3029	3.3029
C5	2.2250	2.2364	1.3526	1.4353		3.7124	2.2350	2.2600	1.0774	4.1239	4.2655	4.2655
C6	2.4210	1.4859	3.5755	2.6125	3.7124		4.4670	3.0208	4.7385	1.0894	1.0923	1.0923
H7	2.0680	3.1804	1.0764	3.2941	2.2350	4.4670		4.3261	2.7365	5.2884	4.7320	4.7320
H8	3.2597	2.1733	3.2720	1.0777	2.2600	3.0208	4.3261		2.7507	2.7843	3.7602	3.7602
H9	3.2639	3.2828	2.1732	2.2607	1.0774	4.7385	2.7365	2.7507		5.0450	5.3005	5.3005
H10	3.3279	2.1180	4.3053	2.7875	4.1239	1.0894	5.2884	2.7843	5.0450		1.7723	1.7723
H11	2.7292	2.1352	3.9543	3.3029	4.2655	1.0923	4.7320	3.7602	5.3005	1.7723		1.7671
H12	2.7292	2.1352	3.9543	3.3029	4.2655	1.0923	4.7320	3.7602	5.3005	1.7723	1.7671

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	109.831	O1	C2	C6	116.669
O1	C3	C5	110.450	O1	C3	H7	115.973
C2	O1	C3	107.464	C2	C4	C5	106.404
C2	C4	H8	126.033	C2	C6	H10	109.700
C2	C6	H11	110.901	C2	C6	H12	110.901
C3	C5	C6	73.648	C3	C5	H9	126.475
C4	C2	C6	133.501	C4	C5	H9	127.672
C5	C3	H7	133.578	C5	C4	H8	127.563
H10	C6	H11	108.649	H10	C6	H12	108.649
H11	C6	H12	107.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.279
2	C	0.115
3	C	0.050
4	C	-0.201
5	C	-0.196
6	C	-0.341
7	H	0.132
8	H	0.127
9	H	0.130
10	H	0.147
11	H	0.158
12	H	0.158

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

	x	y	z	Total
	-0.436	0.353	0.000	0.561
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.296	-0.511	0.000
y	-0.511	-30.006	0.000
z	0.000	0.000	-38.220

Traceless
	x	y	z
x	-0.183	-0.511	0.000
y	-0.511	6.252	0.000
z	0.000	0.000	-6.069

Polar
3z²-r²	-12.138
x²-y²	-4.290
xy	-0.511
xz	0.000
yz	0.000

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

	x	y	z
x	8.426	0.352	0.000
y	0.352	10.014	0.000
z	0.000	0.000	4.733

<r²> (average value of r²) Å²

<r²>	140.193
(<r²>)^1/2	11.840

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H6O (2-methylfuran)

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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