CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-269.278944
Energy at 298.15K	-269.285578
HF Energy	-269.278944
Nuclear repulsion energy	223.027604

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3160	1.44
2	A'	3305	3134	1.57
3	A'	3293	3123	4.83
4	A'	3180	3016	9.99
5	A'	3074	2915	28.49
6	A'	1682	1595	13.80
7	A'	1584	1502	17.99
8	A'	1524	1445	8.39
9	A'	1453	1378	5.51
10	A'	1441	1367	0.49
11	A'	1290	1223	18.77
12	A'	1273	1207	0.69
13	A'	1209	1147	17.48
14	A'	1142	1083	4.21
15	A'	1056	1001	22.68
16	A'	1008	956	1.96
17	A'	959	910	15.91
18	A'	906	859	3.39
19	A'	669	634	0.90
20	A'	337	320	2.11
21	A"	3135	2973	14.58
22	A"	1506	1428	7.67
23	A"	1081	1026	3.27
24	A"	872	827	0.10
25	A"	814	772	23.07
26	A"	745	706	45.11
27	A"	647	613	2.22
28	A"	621	589	5.45
29	A"	244	231	5.16
30	A"	121	115	0.09

Unscaled Zero Point Vibrational Energy (zpe) 21751.5 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 20627.0 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 mPW1PW91/6-31G*

A	B	C
0.29564	0.11882	0.08612

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.033	-0.242	0.000
C2	0.000	0.644	0.000
C3	0.498	-1.489	0.000
C4	-1.182	-0.031	0.000
C5	-0.857	-1.424	0.000
C6	0.357	2.084	0.000
H7	1.206	-2.302	0.000
H8	-2.167	0.411	0.000
H9	-1.542	-2.259	0.000
H10	-0.551	2.690	0.000
H11	0.947	2.351	0.883
H12	0.947	2.351	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3607	1.3569	2.2244	2.2288	2.4219	2.0673	3.2658	3.2705	3.3323	2.7404	2.7404
C2	1.3607		2.1902	1.3609	2.2386	1.4834	3.1832	2.1796	3.2869	2.1190	2.1425	2.1425
C3	1.3569	2.1902		2.2238	1.3559	3.5755	1.0782	3.2728	2.1800	4.3086	3.9655	3.9655
C4	2.2244	1.3609	2.2238		1.4305	2.6154	3.2949	1.0801	2.2566	2.7934	3.3144	3.3144
C5	2.2288	2.2386	1.3559	1.4305		3.7120	2.2415	2.2551	1.0798	4.1257	4.2760	4.2760
C6	2.4219	1.4834	3.5755	2.6154	3.7120		4.4671	3.0281	4.7396	1.0916	1.0952	1.0952
H7	2.0673	3.1832	1.0782	3.2949	2.2415	4.4671		4.3286	2.7480	5.2921	4.7429	4.7429
H8	3.2658	2.1796	3.2728	1.0801	2.2551	3.0281	4.3286		2.7421	2.7941	3.7737	3.7737
H9	3.2705	3.2869	2.1800	2.2566	1.0798	4.7396	2.7480	2.7421		5.0472	5.3126	5.3126
H10	3.3323	2.1190	4.3086	2.7934	4.1257	1.0916	5.2921	2.7941	5.0472		1.7716	1.7716
H11	2.7404	2.1425	3.9655	3.3144	4.2760	1.0952	4.7429	3.7737	5.3126	1.7716		1.7662
H12	2.7404	2.1425	3.9655	3.3144	4.2760	1.0952	4.7429	3.7737	5.3126	1.7716	1.7662

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	109.635	O1	C2	C6	116.698
O1	C3	C5	110.487	O1	C3	H7	115.723
C2	O1	C3	107.400	C2	C4	C5	106.611
C2	C4	H8	126.094	C2	C6	H10	109.818
C2	C6	H11	111.490	C2	C6	H12	111.490
C3	C5	C6	73.652	C3	C5	H9	126.648
C4	C2	C6	133.667	C4	C5	H9	127.486
C5	C3	H7	133.790	C5	C4	H8	127.295
H10	C6	H11	108.219	H10	C6	H12	108.219
H11	C6	H12	107.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.438
2	C	0.338
3	C	0.058
4	C	-0.247
5	C	-0.230
6	C	-0.598
7	H	0.185
8	H	0.171
9	H	0.176
10	H	0.192
11	H	0.198
12	H	0.198

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

	x	y	z	Total
	-0.448	0.313	0.000	0.546
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.532	-0.484	0.000
y	-0.484	-29.467	0.000
z	0.000	0.000	-37.215

Traceless
	x	y	z
x	-0.191	-0.484	0.000
y	-0.484	5.906	0.000
z	0.000	0.000	-5.716

Polar
3z²-r²	-11.431
x²-y²	-4.065
xy	-0.484
xz	0.000
yz	0.000

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

	x	y	z
x	8.065	0.351	0.000
y	0.351	9.705	0.000
z	0.000	0.000	4.004

<r²> (average value of r²) Å²

<r²>	139.959
(<r²>)^1/2	11.830

	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: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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