CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-269.086787
Energy at 298.15K	-269.093429
HF Energy	-269.086787
Nuclear repulsion energy	223.334384

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3167	1.99
2	A'	3277	3141	2.35
3	A'	3265	3129	5.87
4	A'	3157	3026	12.79
5	A'	3054	2927	31.63
6	A'	1670	1601	16.36
7	A'	1573	1508	18.51
8	A'	1507	1444	8.77
9	A'	1439	1379	7.37
10	A'	1422	1363	0.35
11	A'	1276	1223	18.60
12	A'	1263	1211	0.69
13	A'	1197	1148	20.91
14	A'	1134	1087	4.52
15	A'	1046	1003	25.26
16	A'	999	958	2.17
17	A'	956	916	16.48
18	A'	909	871	3.12
19	A'	669	642	0.73
20	A'	337	323	2.13
21	A"	3111	2982	17.78
22	A"	1488	1426	9.86
23	A"	1070	1025	2.30
24	A"	862	826	0.16
25	A"	807	773	25.70
26	A"	738	707	57.47
27	A"	649	622	2.16
28	A"	621	595	7.34
29	A"	244	233	6.31
30	A"	120	115	0.09

Unscaled Zero Point Vibrational Energy (zpe) 21580.9 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 20685.3 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/6-311G*

A	B	C
0.29644	0.11919	0.08638

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.032	-0.241	0.000
C2	0.000	0.643	0.000
C3	0.498	-1.486	0.000
C4	-1.180	-0.031	0.000
C5	-0.854	-1.424	0.000
C6	0.353	2.080	0.000
H7	1.209	-2.298	0.000
H8	-2.166	0.411	0.000
H9	-1.537	-2.260	0.000
H10	-0.553	2.688	0.000
H11	0.943	2.347	0.882
H12	0.943	2.347	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3582	1.3548	2.2212	2.2258	2.4180	2.0646	3.2628	3.2674	3.3298	2.7359	2.7359
C2	1.3582		2.1865	1.3587	2.2357	1.4801	3.1792	2.1779	3.2847	2.1187	2.1387	2.1387
C3	1.3548	2.1865		2.2210	1.3537	3.5693	1.0785	3.2703	2.1776	4.3045	3.9589	3.9589
C4	2.2212	1.3587	2.2210		1.4298	2.6092	3.2926	1.0804	2.2572	2.7907	3.3081	3.3081
C5	2.2258	2.2357	1.3537	1.4298		3.7057	2.2402	2.2550	1.0801	4.1225	4.2694	4.2694
C6	2.4180	1.4801	3.5693	2.6092	3.7057		4.4607	3.0216	4.7339	1.0909	1.0946	1.0946
H7	2.0646	3.1792	1.0785	3.2926	2.2402	4.4607		4.3268	2.7461	5.2878	4.7357	4.7357
H8	3.2628	2.1779	3.2703	1.0804	2.2550	3.0216	4.3268		2.7437	2.7905	3.7674	3.7674
H9	3.2674	3.2847	2.1776	2.2572	1.0801	4.7339	2.7461	2.7437		5.0450	5.3065	5.3065
H10	3.3298	2.1187	4.3045	2.7907	4.1225	1.0909	5.2878	2.7905	5.0450		1.7698	1.7698
H11	2.7359	2.1387	3.9589	3.3081	4.2694	1.0946	4.7357	3.7674	5.3065	1.7698		1.7646
H12	2.7359	2.1387	3.9589	3.3081	4.2694	1.0946	4.7357	3.7674	5.3065	1.7698	1.7646

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	109.679	O1	C2	C6	116.778
O1	C3	C5	110.521	O1	C3	H7	115.626
C2	O1	C3	107.401	C2	C4	C5	106.571
C2	C4	H8	126.101	C2	C6	H10	110.062
C2	C6	H11	111.453	C2	C6	H12	111.453
C3	C5	C6	73.647	C3	C5	H9	126.585
C4	C2	C6	133.544	C4	C5	H9	127.587
C5	C3	H7	133.853	C5	C4	H8	127.328
H10	C6	H11	108.154	H10	C6	H12	108.154
H11	C6	H12	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.250
2	C	0.250
3	C	-0.052
4	C	-0.312
5	C	-0.273
6	C	-0.729
7	H	0.217
8	H	0.205
9	H	0.208
10	H	0.243
11	H	0.246
12	H	0.246

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

	x	y	z	Total
	-0.428	0.334	0.000	0.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.962	-0.551	0.000
y	-0.551	-29.976	0.000
z	0.000	0.000	-38.084

Traceless
	x	y	z
x	0.068	-0.551	0.000
y	-0.551	6.047	0.000
z	0.000	0.000	-6.115

Polar
3z²-r²	-12.230
x²-y²	-3.986
xy	-0.551
xz	0.000
yz	0.000

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

	x	y	z
x	8.429	0.382	0.000
y	0.382	10.147	0.000
z	0.000	0.000	4.686

<r²> (average value of r²) Å²

<r²>	139.997
(<r²>)^1/2	11.832

	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/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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