CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-311G*

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

Geometric Data calculated at PBEPBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-269.069032
Energy at 298.15K	-269.075458
HF Energy	-269.069032
Nuclear repulsion energy	221.424397

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3178	2.49
2	A'	3184	3151	3.88
3	A'	3172	3139	6.52
4	A'	3067	3035	13.04
5	A'	2965	2935	37.00
6	A'	1600	1584	14.24
7	A'	1507	1492	13.58
8	A'	1459	1444	11.19
9	A'	1382	1367	4.44
10	A'	1374	1360	0.31
11	A'	1219	1207	0.71
12	A'	1213	1200	15.40
13	A'	1143	1131	17.30
14	A'	1085	1073	3.89
15	A'	1015	1004	24.51
16	A'	963	953	2.53
17	A'	911	902	15.22
18	A'	877	868	2.93
19	A'	647	641	0.66
20	A'	327	324	2.02
21	A"	3015	2983	19.65
22	A"	1442	1427	9.46
23	A"	1032	1021	2.14
24	A"	807	799	0.19
25	A"	759	752	31.75
26	A"	686	679	47.36
27	A"	619	613	2.26
28	A"	597	591	5.66
29	A"	231	229	5.66
30	A"	107	106	0.06

Unscaled Zero Point Vibrational Energy (zpe) 20807.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 20590.7 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 PBEPBE/6-311G*

A	B	C
0.29075	0.11739	0.08497

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.045	-0.245	0.000
C2	0.000	0.651	0.000
C3	0.498	-1.502	0.000
C4	-1.189	-0.031	0.000
C5	-0.866	-1.430	0.000
C6	0.359	2.094	0.000
H7	1.213	-2.319	0.000
H8	-2.182	0.413	0.000
H9	-1.559	-2.268	0.000
H10	-0.552	2.708	0.000
H11	0.953	2.366	0.888
H12	0.953	2.366	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3766	1.3715	2.2442	2.2486	2.4372	2.0811	3.2935	3.2979	3.3571	2.7593	2.7593
C2	1.3766		2.2101	1.3708	2.2538	1.4867	3.2084	2.1948	3.3095	2.1296	2.1538	2.1538
C3	1.3715	2.2101		2.2378	1.3654	3.5987	1.0860	3.2939	2.1946	4.3391	3.9951	3.9951
C4	2.2442	1.3708	2.2378		1.4353	2.6290	3.3172	1.0881	2.2673	2.8123	3.3355	3.3355
C5	2.2486	2.2538	1.3654	1.4353		3.7304	2.2613	2.2648	1.0878	4.1496	4.3021	4.3021
C6	2.4372	1.4867	3.5987	2.6290	3.7304		4.4949	3.0462	4.7650	1.0986	1.1027	1.1027
H7	2.0811	3.2084	1.0860	3.3172	2.2613	4.4949		4.3582	2.7727	5.3280	4.7757	4.7757
H8	3.2935	2.1948	3.2939	1.0881	2.2648	3.0462	4.3582		2.7530	2.8144	3.7990	3.7990
H9	3.2979	3.3095	2.1946	2.2673	1.0878	4.7650	2.7727	2.7530		5.0769	5.3459	5.3459
H10	3.3571	2.1296	4.3391	2.8123	4.1496	1.0986	5.3280	2.8144	5.0769		1.7809	1.7809
H11	2.7593	2.1538	3.9951	3.3355	4.3021	1.1027	4.7757	3.7990	5.3459	1.7809		1.7755
H12	2.7593	2.1538	3.9951	3.3355	4.3021	1.1027	4.7757	3.7990	5.3459	1.7809	1.7755

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	109.543	O1	C2	C6	116.634
O1	C3	C5	110.489	O1	C3	H7	115.251
C2	O1	C3	107.071	C2	C4	C5	106.852
C2	C4	H8	126.020	C2	C6	H10	110.018
C2	C6	H11	111.708	C2	C6	H12	111.708
C3	C5	C6	73.876	C3	C5	H9	126.542
C4	C2	C6	133.823	C4	C5	H9	127.413
C5	C3	H7	134.260	C5	C4	H8	127.128
H10	C6	H11	108.004	H10	C6	H12	108.004
H11	C6	H12	107.237

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.221
2	C	0.231
3	C	-0.055
4	C	-0.277
5	C	-0.251
6	C	-0.712
7	H	0.201
8	H	0.187
9	H	0.191
10	H	0.233
11	H	0.236
12	H	0.236

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

	x	y	z	Total
	-0.404	0.352	0.000	0.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.208	-0.533	0.000
y	-0.533	-30.297	0.000
z	0.000	0.000	-38.214

Traceless
	x	y	z
x	0.048	-0.533	0.000
y	-0.533	5.914	0.000
z	0.000	0.000	-5.962

Polar
3z²-r²	-11.923
x²-y²	-3.911
xy	-0.533
xz	0.000
yz	0.000

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

	x	y	z
x	8.708	0.410	0.000
y	0.410	10.772	0.000
z	0.000	0.000	4.785

<r²> (average value of r²) Å²

<r²>	142.088
(<r²>)^1/2	11.920

	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: PBEPBE/6-311G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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