CCCBDB calculation results Page

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-267.796826
Energy at 298.15K	-267.803502
HF Energy	-267.796826
Nuclear repulsion energy	220.897028

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3202	0.05
2	A'	3323	3172	0.09
3	A'	3309	3159	2.89
4	A'	3175	3031	5.82
5	A'	3076	2936	16.02
6	A'	1652	1577	16.27
7	A'	1561	1490	1.79
8	A'	1535	1466	24.08
9	A'	1473	1406	5.73
10	A'	1414	1350	1.49
11	A'	1286	1228	7.85
12	A'	1245	1189	12.32
13	A'	1181	1127	11.41
14	A'	1099	1049	9.63
15	A'	1062	1014	12.67
16	A'	1016	970	0.79
17	A'	933	890	3.32
18	A'	915	874	19.49
19	A'	664	634	1.10
20	A'	327	312	2.95
21	A"	3132	2990	10.08
22	A"	1543	1473	9.93
23	A"	1118	1067	8.93
24	A"	926	884	0.00
25	A"	861	822	17.92
26	A"	770	735	78.11
27	A"	650	621	0.23
28	A"	625	597	8.05
29	A"	244	233	8.65
30	A"	113	108	0.18

Unscaled Zero Point Vibrational Energy (zpe) 21791.3 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 20802.0 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 mPW1PW91/3-21G

A	B	C
0.29061	0.11652	0.08449

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.059	-0.249	0.000
C2	0.000	0.660	0.000
C3	0.493	-1.525	0.000
C4	-1.179	-0.021	0.000
C5	-0.862	-1.428	0.000
C6	0.344	2.104	0.000
H7	1.183	-2.347	0.000
H8	-2.163	0.414	0.000
H9	-1.563	-2.244	0.000
H10	-0.571	2.700	0.000
H11	0.934	2.365	0.885
H12	0.934	2.365	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3958	1.3955	2.2493	2.2531	2.4593	2.1012	3.2892	3.2940	3.3695	2.7629	2.7629
C2	1.3958		2.2403	1.3620	2.2589	1.4840	3.2317	2.1769	3.2980	2.1180	2.1359	2.1359
C3	1.3955	2.2403		2.2487	1.3582	3.6320	1.0735	3.2886	2.1779	4.3569	4.0137	4.0137
C4	2.2493	1.3620	2.2487		1.4417	2.6148	3.3151	1.0760	2.2553	2.7885	3.3082	3.3082
C5	2.2531	2.2589	1.3582	1.4417		3.7318	2.2424	2.2552	1.0760	4.1379	4.2887	4.2887
C6	2.4593	1.4840	3.6320	2.6148	3.7318		4.5292	3.0234	4.7476	1.0920	1.0955	1.0955
H7	2.1012	3.2317	1.0735	3.3151	2.2424	4.5292		4.3386	2.7486	5.3430	4.8006	4.8006
H8	3.2892	2.1769	3.2886	1.0760	2.2552	3.0234	4.3386		2.7249	2.7856	3.7658	3.7658
H9	3.2940	3.2980	2.1779	2.2553	1.0760	4.7476	2.7486	2.7249		5.0423	5.3159	5.3159
H10	3.3695	2.1180	4.3569	2.7885	4.1379	1.0920	5.3430	2.7856	5.0423		1.7780	1.7780
H11	2.7629	2.1359	4.0137	3.3082	4.2887	1.0955	4.8006	3.7658	5.3159	1.7780		1.7708
H12	2.7629	2.1359	4.0137	3.3082	4.2887	1.0955	4.8006	3.7658	5.3159	1.7780	1.7708

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	109.292	O1	C2	C6	117.262
O1	C3	C5	109.803	O1	C3	H7	116.036
C2	O1	C3	106.758	C2	C4	C5	107.320
C2	C4	H8	126.082	C2	C6	H10	109.672
C2	C6	H11	110.893	C2	C6	H12	110.893
C3	C5	C6	75.257	C3	C5	H9	126.559
C4	C2	C6	133.446	C4	C5	H9	126.614
C5	C3	H7	134.161	C5	C4	H8	126.599
H10	C6	H11	108.736	H10	C6	H12	108.736
H11	C6	H12	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.509
2	C	0.305
3	C	0.052
4	C	-0.275
5	C	-0.294
6	C	-0.697
7	H	0.246
8	H	0.217
9	H	0.223
10	H	0.236
11	H	0.248
12	H	0.248

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

	x	y	z	Total
	-0.644	0.357	0.000	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.075	-0.475	0.000
y	-0.475	-28.746	0.000
z	0.000	0.000	-38.276

Traceless
	x	y	z
x	-0.564	-0.475	0.000
y	-0.475	7.429	0.000
z	0.000	0.000	-6.866

Polar
3z²-r²	-13.731
x²-y²	-5.329
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	7.566	0.304	0.000
y	0.304	9.212	0.000
z	0.000	0.000	3.233

<r²> (average value of r²) Å²

<r²>	142.189
(<r²>)^1/2	11.924

	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: mPW1PW91/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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