CCCBDB calculation results Page

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

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

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-267.733335
Energy at 298.15K	-267.740367
HF Energy	-267.733335
Nuclear repulsion energy	224.565293

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3122	2.65
2	A'	3403	3092	1.96
3	A'	3390	3080	8.44
4	A'	3259	2961	21.67
5	A'	3172	2881	33.57
6	A'	1793	1629	21.81
7	A'	1696	1541	29.34
8	A'	1609	1462	6.34
9	A'	1548	1406	7.95
10	A'	1525	1386	1.68
11	A'	1363	1239	10.32
12	A'	1328	1207	13.13
13	A'	1263	1148	23.49
14	A'	1204	1094	16.99
15	A'	1096	996	10.70
16	A'	1072	974	8.92
17	A'	1021	928	29.79
18	A'	973	884	3.57
19	A'	698	634	1.20
20	A'	359	326	2.40
21	A"	3224	2929	26.04
22	A"	1591	1445	7.00
23	A"	1163	1056	1.48
24	A"	1001	909	0.11
25	A"	917	833	15.72
26	A"	848	770	68.38
27	A"	700	636	2.64
28	A"	659	598	10.65
29	A"	267	243	7.44
30	A"	157	143	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22867.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 20774.9 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 HF/6-311G**

A	B	C
0.30233	0.11966	0.08711

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.016	-0.246	0.000
C2	0.000	0.635	0.000
C3	0.486	-1.483	0.000
C4	-1.172	-0.016	0.000
C5	-0.849	-1.422	0.000
C6	0.366	2.078	0.000
H7	1.179	-2.296	0.000
H8	-2.146	0.429	0.000
H9	-1.527	-2.250	0.000
H10	-0.530	2.687	0.000
H11	0.955	2.325	0.878
H12	0.955	2.325	-0.878

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3452	1.3460	2.2009	2.2050	2.4135	2.0559	3.2334	3.2378	3.3159	2.7174	2.7174
C2	1.3452		2.1731	1.3408	2.2252	1.4886	3.1589	2.1554	3.2640	2.1196	2.1301	2.1301
C3	1.3460	2.1731		2.2142	1.3360	3.5631	1.0682	3.2530	2.1537	4.2923	3.9358	3.9358
C4	2.2009	1.3408	2.2142		1.4430	2.5978	3.2754	1.0702	2.2622	2.7784	3.2821	3.2821
C5	2.2050	2.2252	1.3360	1.4430		3.7047	2.2083	2.2604	1.0701	4.1217	4.2498	4.2498
C6	2.4135	1.4886	3.5631	2.5978	3.7047		4.4486	3.0039	4.7236	1.0829	1.0857	1.0857
H7	2.0559	3.1589	1.0682	3.2754	2.2083	4.4486		4.2989	2.7064	5.2678	4.7084	4.7084
H8	3.2334	2.1554	3.2530	1.0702	2.2604	3.0039	4.2989		2.7500	2.7766	3.7381	3.7381
H9	3.2378	3.2640	2.1537	2.2622	1.0701	4.7236	2.7064	2.7500		5.0370	5.2779	5.2779
H10	3.3159	2.1196	4.2923	2.7784	4.1217	1.0829	5.2678	2.7766	5.0370		1.7621	1.7621
H11	2.7174	2.1301	3.9358	3.2821	4.2498	1.0857	4.7084	3.7381	5.2779	1.7621		1.7562
H12	2.7174	2.1301	3.9358	3.2821	4.2498	1.0857	4.7084	3.7381	5.2779	1.7621	1.7562

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	110.050	O1	C2	C6	116.699
O1	C3	C5	110.597	O1	C3	H7	116.298
C2	O1	C3	107.700	C2	C4	C5	106.077
C2	C4	H8	126.387	C2	C6	H10	110.026
C2	C6	H11	110.706	C2	C6	H12	110.706
C3	C5	C6	73.485	C3	C5	H9	126.685
C4	C2	C6	133.250	C4	C5	H9	127.739
C5	C3	H7	133.106	C5	C4	H8	127.536
H10	C6	H11	108.692	H10	C6	H12	108.692
H11	C6	H12	107.951

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.362
2	C	0.183
3	C	0.111
4	C	-0.230
5	C	-0.165
6	C	-0.170
7	H	0.108
8	H	0.094
9	H	0.104
10	H	0.103
11	H	0.113
12	H	0.113

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

	x	y	z	Total
	-0.526	0.300	0.000	0.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.520	-0.492	0.000
y	-0.492	-30.067	0.000
z	0.000	0.000	-38.341

Traceless
	x	y	z
x	-0.316	-0.492	0.000
y	-0.492	6.363	0.000
z	0.000	0.000	-6.047

Polar
3z²-r²	-12.095
x²-y²	-4.453
xy	-0.492
xz	0.000
yz	0.000

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

	x	y	z
x	8.304	0.404	0.000
y	0.404	9.255	0.000
z	0.000	0.000	4.647

<r²> (average value of r²) Å²

<r²>	139.141
(<r²>)^1/2	11.796

	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: HF/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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