CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-268.951734
Energy at 298.15K	-268.958404
HF Energy	-268.951734
Nuclear repulsion energy	221.141007

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3219	0.08
2	A'	3327	3180	0.52
3	A'	3312	3166	5.30
4	A'	3181	3041	9.47
5	A'	3070	2935	24.13
6	A'	1683	1609	18.99
7	A'	1575	1506	11.81
8	A'	1535	1467	13.88
9	A'	1468	1403	3.98
10	A'	1427	1364	1.30
11	A'	1286	1229	5.16
12	A'	1269	1213	15.41
13	A'	1188	1136	14.32
14	A'	1113	1063	7.53
15	A'	1072	1025	19.54
16	A'	1015	971	0.59
17	A'	931	890	18.80
18	A'	917	877	5.85
19	A'	673	643	1.10
20	A'	338	323	3.13
21	A"	3140	3001	13.46
22	A"	1519	1452	10.98
23	A"	1108	1059	6.52
24	A"	920	880	0.00
25	A"	851	813	21.05
26	A"	763	730	68.52
27	A"	644	615	0.75
28	A"	621	594	7.88
29	A"	247	236	8.15
30	A"	109	105	0.19

Unscaled Zero Point Vibrational Energy (zpe) 21833.7 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 20870.8 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 PBE1PBE/6-31G

A	B	C
0.29137	0.11678	0.08468

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.046	-0.255	0.000
C2	0.000	0.663	0.000
C3	0.483	-1.524	0.000
C4	-1.184	-0.016	0.000
C5	-0.873	-1.421	0.000
C6	0.373	2.095	0.000
H7	1.177	-2.346	0.000
H8	-2.169	0.425	0.000
H9	-1.579	-2.237	0.000
H10	-0.526	2.715	0.000
H11	0.968	2.353	0.883
H12	0.968	2.353	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3921	1.3881	2.2432	2.2455	2.4444	2.0945	3.2859	3.2885	3.3608	2.7547	2.7547
C2	1.3921		2.2403	1.3656	2.2596	1.4792	3.2310	2.1817	3.3018	2.1181	2.1382	2.1382
C3	1.3881	2.2403		2.2482	1.3606	3.6206	1.0752	3.2912	2.1814	4.3578	4.0058	4.0058
C4	2.2432	1.3656	2.2482		1.4383	2.6235	3.3169	1.0787	2.2550	2.8096	3.3207	3.3207
C5	2.2455	2.2596	1.3606	1.4383		3.7298	2.2494	2.2548	1.0785	4.1502	4.2908	4.2908
C6	2.4444	1.4792	3.6206	2.6235	3.7298		4.5126	3.0412	4.7508	1.0926	1.0959	1.0959
H7	2.0945	3.2310	1.0752	3.3169	2.2494	4.5126		4.3440	2.7577	5.3397	4.7853	4.7853
H8	3.2859	2.1817	3.2912	1.0787	2.2548	3.0412	4.3440		2.7263	2.8181	3.7864	3.7864
H9	3.2885	3.3018	2.1814	2.2550	1.0785	4.7508	2.7577	2.7263		5.0623	5.3225	5.3225
H10	3.3608	2.1181	4.3578	2.8096	4.1502	1.0926	5.3397	2.8181	5.0623		1.7734	1.7734
H11	2.7547	2.1382	4.0058	3.3207	4.2908	1.0959	4.7853	3.7864	5.3225	1.7734		1.7667
H12	2.7547	2.1382	4.0058	3.3207	4.2908	1.0959	4.7853	3.7864	5.3225	1.7734	1.7667

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	108.859	O1	C2	C6	116.677
O1	C3	C5	109.554	O1	C3	H7	115.901
C2	O1	C3	107.370	C2	C4	C5	107.364
C2	C4	H8	125.993	C2	C6	H10	109.983
C2	C6	H11	111.397	C2	C6	H12	111.397
C3	C5	C6	74.839	C3	C5	H9	126.466
C4	C2	C6	134.463	C4	C5	H9	126.682
C5	C3	H7	134.545	C5	C4	H8	126.642
H10	C6	H11	108.259	H10	C6	H12	108.259
H11	C6	H12	107.420

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.522
2	C	0.253
3	C	0.080
4	C	-0.182
5	C	-0.233
6	C	-0.539
7	H	0.201
8	H	0.180
9	H	0.183
10	H	0.184
11	H	0.197
12	H	0.197

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

	x	y	z	Total
	-0.825	0.330	0.000	0.889
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.512	-0.364	0.000
y	-0.364	-28.928	0.000
z	0.000	0.000	-37.743

Traceless
	x	y	z
x	-1.176	-0.364	0.000
y	-0.364	7.200	0.000
z	0.000	0.000	-6.023

Polar
3z²-r²	-12.047
x²-y²	-5.584
xy	-0.364
xz	0.000
yz	0.000

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

	x	y	z
x	8.011	0.346	0.000
y	0.346	9.556	0.000
z	0.000	0.000	3.743

<r²> (average value of r²) Å²

<r²>	142.009
(<r²>)^1/2	11.917

	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: PBE1PBE/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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