CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVDZ

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.267169
Energy at 298.15K	-269.273945
HF Energy	-269.267169
Nuclear repulsion energy	222.637310

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3289	0.02
2	A'	3267	3267	0.61
3	A'	3250	3250	2.75
4	A'	3174	3174	7.94
5	A'	3075	3075	20.91
6	A'	1682	1682	18.03
7	A'	1579	1579	25.23
8	A'	1477	1477	5.04
9	A'	1424	1424	9.30
10	A'	1401	1401	0.96
11	A'	1280	1280	17.33
12	A'	1241	1241	1.40
13	A'	1192	1192	22.56
14	A'	1126	1126	4.83
15	A'	1026	1026	25.65
16	A'	991	991	2.09
17	A'	953	953	15.38
18	A'	903	903	2.78
19	A'	667	667	0.67
20	A'	337	337	2.40
21	A"	3141	3141	9.66
22	A"	1457	1457	7.97
23	A"	1060	1060	1.04
24	A"	874	874	0.02
25	A"	791	791	11.66
26	A"	751	751	69.33
27	A"	649	649	1.06
28	A"	619	619	10.39
29	A"	256	256	5.98
30	A"	182	182	0.34

Unscaled Zero Point Vibrational Energy (zpe) 21556.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21556.2 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/aug-cc-pVDZ

A	B	C
0.29482	0.11840	0.08584

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.033	-0.241	0.000
C2	0.000	0.645	0.000
C3	0.501	-1.491	0.000
C4	-1.184	-0.029	0.000
C5	-0.856	-1.429	0.000
C6	0.356	2.089	0.000
H7	1.208	-2.311	0.000
H8	-2.171	0.419	0.000
H9	-1.537	-2.271	0.000
H10	-0.560	2.687	0.000
H11	0.946	2.347	0.888
H12	0.946	2.347	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3606	1.3591	2.2268	2.2310	2.4258	2.0773	3.2708	3.2752	3.3329	2.7379	2.7379
C2	1.3606		2.1942	1.3622	2.2431	1.4870	3.1931	2.1823	3.2963	2.1173	2.1407	2.1407
C3	1.3591	2.1942		2.2309	1.3580	3.5830	1.0825	3.2845	2.1820	4.3108	3.9654	3.9654
C4	2.2268	1.3622	2.2309		1.4375	2.6183	3.3059	1.0839	2.2697	2.7865	3.3125	3.3125
C5	2.2310	2.2431	1.3580	1.4375		3.7201	2.2447	2.2681	1.0836	4.1259	4.2770	4.2770
C6	2.4258	1.4870	3.5830	2.6183	3.7201		4.4812	3.0283	4.7530	1.0941	1.0972	1.0972
H7	2.0773	3.1931	1.0825	3.3059	2.2447	4.4812		4.3441	2.7458	5.3012	4.7494	4.7494
H8	3.2708	2.1823	3.2845	1.0839	2.2681	3.0283	4.3441		2.7640	2.7812	3.7708	3.7708
H9	3.2752	3.2963	2.1820	2.2697	1.0836	4.7530	2.7458	2.7640		5.0532	5.3184	5.3184
H10	3.3329	2.1173	4.3108	2.7865	4.1259	1.0941	5.3012	2.7812	5.0532		1.7810	1.7810
H11	2.7379	2.1407	3.9654	3.3125	4.2770	1.0972	4.7494	3.7708	5.3184	1.7810		1.7765
H12	2.7379	2.1407	3.9654	3.3125	4.2770	1.0972	4.7494	3.7708	5.3184	1.7810	1.7765

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	109.738	O1	C2	C6	116.760
O1	C3	C5	110.391	O1	C3	H7	116.142
C2	O1	C3	107.567	C2	C4	C5	106.452
C2	C4	H8	125.914	C2	C6	H10	109.288
C2	C6	H11	110.963	C2	C6	H12	110.963
C3	C5	C6	73.645	C3	C5	H9	126.314
C4	C2	C6	133.502	C4	C5	H9	127.836
C5	C3	H7	133.467	C5	C4	H8	127.634
H10	C6	H11	108.733	H10	C6	H12	108.733
H11	C6	H12	108.102

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.468
2	C	-0.531
3	C	0.409
4	C	1.365
5	C	0.676
6	C	0.625
7	H	-0.551
8	H	-0.640
9	H	-0.520
10	H	-0.178
11	H	-0.094
12	H	-0.094

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

	x	y	z	Total
	-0.453	0.421	0.000	0.618
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.543	-0.461	0.000
y	-0.461	-30.476	0.000
z	0.000	0.000	-38.479

Traceless
	x	y	z
x	-0.066	-0.461	0.000
y	-0.461	6.035	0.000
z	0.000	0.000	-5.969

Polar
3z²-r²	-11.939
x²-y²	-4.067
xy	-0.461
xz	0.000
yz	0.000

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

	x	y	z
x	9.414	0.303	0.000
y	0.303	11.379	0.000
z	0.000	0.000	6.494

<r²> (average value of r²) Å²

<r²>	141.009
(<r²>)^1/2	11.875

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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