CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-269.231250
Energy at 298.15K	-269.237979
HF Energy	-269.231250
Nuclear repulsion energy	223.012041

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3140	0.58
2	A'	3282	3119	0.13
3	A'	3270	3107	3.50
4	A'	3183	3025	8.53
5	A'	3081	2928	20.03
6	A'	1697	1613	15.35
7	A'	1592	1513	21.89
8	A'	1511	1436	5.28
9	A'	1449	1377	6.67
10	A'	1427	1356	0.84
11	A'	1299	1234	20.05
12	A'	1261	1198	1.34
13	A'	1209	1149	19.75
14	A'	1141	1084	4.97
15	A'	1043	992	22.42
16	A'	1003	953	1.20
17	A'	962	915	16.32
18	A'	906	861	3.21
19	A'	668	635	0.99
20	A'	336	319	2.06
21	A"	3147	2991	11.94
22	A"	1493	1419	6.88
23	A"	1076	1023	2.65
24	A"	888	844	0.00
25	A"	816	776	15.54
26	A"	757	719	46.84
27	A"	652	619	2.62
28	A"	622	591	7.32
29	A"	249	237	5.23
30	A"	158	150	0.30

Unscaled Zero Point Vibrational Energy (zpe) 21740.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 20661.9 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/6-31G**

A	B	C
0.29595	0.11870	0.08608

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.031	-0.243	0.000
C2	0.000	0.643	0.000
C3	0.496	-1.490	0.000
C4	-1.182	-0.027	0.000
C5	-0.858	-1.425	0.000
C6	0.362	2.085	0.000
H7	1.201	-2.306	0.000
H8	-2.165	0.420	0.000
H9	-1.541	-2.260	0.000
H10	-0.545	2.691	0.000
H11	0.952	2.344	0.884
H12	0.952	2.344	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3590	1.3571	2.2235	2.2275	2.4226	2.0703	3.2637	3.2682	3.3306	2.7348	2.7348
C2	1.3590		2.1901	1.3591	2.2385	1.4872	3.1843	2.1765	3.2866	2.1195	2.1401	2.1401
C3	1.3571	2.1901		2.2264	1.3549	3.5783	1.0783	3.2756	2.1773	4.3090	3.9610	3.9610
C4	2.2235	1.3591	2.2264		1.4348	2.6168	3.2975	1.0797	2.2614	2.7918	3.3102	3.3102
C5	2.2275	2.2385	1.3549	1.4348		3.7159	2.2391	2.2612	1.0792	4.1276	4.2728	4.2728
C6	2.4226	1.4872	3.5783	2.6168	3.7159		4.4711	3.0262	4.7438	1.0908	1.0938	1.0938
H7	2.0703	3.1843	1.0783	3.2975	2.2391	4.4711		4.3314	2.7421	5.2936	4.7399	4.7399
H8	3.2637	2.1765	3.2756	1.0797	2.2612	3.0262	4.3314		2.7518	2.7892	3.7678	3.7678
H9	3.2682	3.2866	2.1773	2.2614	1.0792	4.7438	2.7421	2.7518		5.0501	5.3094	5.3094
H10	3.3306	2.1195	4.3090	2.7918	4.1276	1.0908	5.2936	2.7892	5.0501		1.7731	1.7731
H11	2.7348	2.1401	3.9610	3.3102	4.2728	1.0938	4.7399	3.7678	5.3094	1.7731		1.7680
H12	2.7348	2.1401	3.9610	3.3102	4.2728	1.0938	4.7399	3.7678	5.3094	1.7731	1.7680

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	109.773	O1	C2	C6	116.608
O1	C3	C5	110.436	O1	C3	H7	115.963
C2	O1	C3	107.475	C2	C4	C5	106.459
C2	C4	H8	125.985	C2	C6	H10	109.643
C2	C6	H11	111.120	C2	C6	H12	111.120
C3	C5	C6	73.619	C3	C5	H9	126.517
C4	C2	C6	133.619	C4	C5	H9	127.626
C5	C3	H7	133.601	C5	C4	H8	127.557
H10	C6	H11	108.516	H10	C6	H12	108.516
H11	C6	H12	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.460
2	C	0.284
3	C	0.110
4	C	-0.183
5	C	-0.176
6	C	-0.408
7	H	0.140
8	H	0.125
9	H	0.130
10	H	0.139
11	H	0.150
12	H	0.150

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

	x	y	z	Total
	-0.435	0.313	0.000	0.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.899	-0.475	0.000
y	-0.475	-29.657	0.000
z	0.000	0.000	-37.439

Traceless
	x	y	z
x	-0.351	-0.475	0.000
y	-0.475	6.013	0.000
z	0.000	0.000	-5.661

Polar
3z²-r²	-11.323
x²-y²	-4.243
xy	-0.475
xz	0.000
yz	0.000

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

	x	y	z
x	8.159	0.310	0.000
y	0.310	9.667	0.000
z	0.000	0.000	4.061

<r²> (average value of r²) Å²

<r²>	140.148
(<r²>)^1/2	11.838

	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/6-31G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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