CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-269.301753
Energy at 298.15K	-269.308414
HF Energy	-269.301753
Nuclear repulsion energy	223.453502

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3163	0.83
2	A'	3291	3142	0.96
3	A'	3279	3131	3.97
4	A'	3169	3025	8.16
5	A'	3059	2920	27.11
6	A'	1667	1592	15.17
7	A'	1570	1499	17.50
8	A'	1494	1427	6.77
9	A'	1432	1368	4.52
10	A'	1412	1348	1.25
11	A'	1277	1219	17.16
12	A'	1258	1201	0.37
13	A'	1204	1149	16.11
14	A'	1133	1082	4.27
15	A'	1046	999	23.62
16	A'	997	952	2.19
17	A'	955	911	13.59
18	A'	906	865	3.20
19	A'	668	638	0.81
20	A'	336	320	1.87
21	A"	3122	2981	12.24
22	A"	1474	1407	6.38
23	A"	1064	1016	2.41
24	A"	864	825	0.08
25	A"	811	774	22.91
26	A"	755	720	39.14
27	A"	651	622	1.52
28	A"	622	594	5.09
29	A"	247	235	4.59
30	A"	123	117	0.06

Unscaled Zero Point Vibrational Energy (zpe) 21599.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 20621.2 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.29680	0.11927	0.08645

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.031	-0.240	0.000
C2	0.000	0.641	0.000
C3	0.500	-1.485	0.000
C4	-1.179	-0.032	0.000
C5	-0.852	-1.424	0.000
C6	0.352	2.080	0.000
H7	1.208	-2.296	0.000
H8	-2.163	0.410	0.000
H9	-1.533	-2.260	0.000
H10	-0.557	2.682	0.000
H11	0.941	2.349	0.882
H12	0.941	2.349	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3564	1.3531	2.2200	2.2244	2.4179	2.0633	3.2592	3.2639	3.3263	2.7368	2.7368
C2	1.3564		2.1840	1.3582	2.2345	1.4814	3.1760	2.1752	3.2815	2.1158	2.1400	2.1400
C3	1.3531	2.1840		2.2203	1.3534	3.5682	1.0769	3.2679	2.1755	4.2991	3.9586	3.9586
C4	2.2200	1.3582	2.2203		1.4300	2.6090	3.2902	1.0782	2.2558	2.7847	3.3082	3.3082
C5	2.2244	2.2345	1.3534	1.4300		3.7056	2.2373	2.2542	1.0779	4.1171	4.2698	4.2698
C6	2.4179	1.4814	3.5682	2.6090	3.7056		4.4592	3.0189	4.7319	1.0905	1.0942	1.0942
H7	2.0633	3.1760	1.0769	3.2902	2.2373	4.4592		4.3226	2.7414	5.2820	4.7355	4.7355
H8	3.2592	2.1752	3.2679	1.0782	2.2542	3.0189	4.3226		2.7433	2.7822	3.7646	3.7646
H9	3.2639	3.2815	2.1755	2.2558	1.0779	4.7319	2.7414	2.7433		5.0377	5.3049	5.3049
H10	3.3263	2.1158	4.2991	2.7847	4.1171	1.0905	5.2820	2.7822	5.0377		1.7705	1.7705
H11	2.7368	2.1400	3.9586	3.3082	4.2698	1.0942	4.7355	3.7646	5.3049	1.7705		1.7640
H12	2.7368	2.1400	3.9586	3.3082	4.2698	1.0942	4.7355	3.7646	5.3049	1.7705	1.7640

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	109.737	O1	C2	C6	116.801
O1	C3	C5	110.546	O1	C3	H7	115.752
C2	O1	C3	107.425	C2	C4	C5	106.503
C2	C4	H8	126.070	C2	C6	H10	109.769
C2	C6	H11	111.494	C2	C6	H12	111.494
C3	C5	C6	73.604	C3	C5	H9	126.591
C4	C2	C6	133.461	C4	C5	H9	127.621
C5	C3	H7	133.702	C5	C4	H8	127.427
H10	C6	H11	108.268	H10	C6	H12	108.268
H11	C6	H12	107.424

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.204
2	C	0.363
3	C	-0.024
4	C	-0.297
5	C	-0.206
6	C	-0.551
7	H	0.156
8	H	0.134
9	H	0.138
10	H	0.162
11	H	0.164
12	H	0.164

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

	x	y	z	Total
	-0.381	0.343	0.000	0.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.389	-0.482	0.000
y	-0.482	-29.696	0.000
z	0.000	0.000	-36.882

Traceless
	x	y	z
x	-0.100	-0.482	0.000
y	-0.482	5.440	0.000
z	0.000	0.000	-5.339

Polar
3z²-r²	-10.679
x²-y²	-3.693
xy	-0.482
xz	0.000
yz	0.000

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

	x	y	z
x	8.259	0.340	0.000
y	0.340	10.106	0.000
z	0.000	0.000	4.534

<r²> (average value of r²) Å²

<r²>	139.462
(<r²>)^1/2	11.809

	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(2df,p)

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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