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	-267.722624
Energy at 298.15K	-267.729634
HF Energy	-267.722624
Nuclear repulsion energy	224.567525

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'	3453	3123	5.31
2	A'	3418	3091	4.84
3	A'	3404	3079	10.34
4	A'	3273	2960	26.47
5	A'	3189	2884	38.83
6	A'	1797	1625	20.12
7	A'	1701	1539	28.91
8	A'	1625	1469	6.93
9	A'	1559	1410	7.80
10	A'	1535	1388	1.75
11	A'	1372	1241	8.40
12	A'	1332	1205	15.00
13	A'	1268	1146	23.13
14	A'	1208	1093	17.31
15	A'	1102	996	8.85
16	A'	1077	974	9.66
17	A'	1023	925	30.74
18	A'	974	881	3.86
19	A'	698	631	1.28
20	A'	358	324	2.32
21	A"	3239	2929	31.20
22	A"	1608	1455	6.95
23	A"	1170	1059	1.16
24	A"	989	894	0.10
25	A"	910	823	18.23
26	A"	843	762	68.27
27	A"	700	633	3.02
28	A"	659	596	11.02
29	A"	267	241	7.50
30	A"	155	140	0.16

Unscaled Zero Point Vibrational Energy (zpe) 22952.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 20758.1 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
0.30236	0.11964	0.08709

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	1.017	-0.247	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	-1.423	0.000
C6	0.365	2.078	0.000
H7	1.181	-2.293	0.000
H8	-2.146	0.428	0.000
H9	-1.528	-2.250	0.000
H10	-0.527	2.689	0.000
H11	0.954	2.328	0.876
H12	0.954	2.328	-0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3456	1.3454	2.2008	2.2054	2.4139	2.0530	3.2337	3.2383	3.3173	2.7202	2.7202
C2	1.3456		2.1727	1.3407	2.2258	1.4884	3.1574	2.1557	3.2645	2.1211	2.1316	2.1316
C3	1.3454	2.1727		2.2134	1.3361	3.5625	1.0681	3.2523	2.1544	4.2934	3.9380	3.9380
C4	2.2008	1.3407	2.2134		1.4430	2.5977	3.2748	1.0704	2.2623	2.7813	3.2835	3.2835
C5	2.2054	2.2258	1.3361	1.4430		3.7050	2.2094	2.2600	1.0702	4.1245	4.2525	4.2525
C6	2.4139	1.4884	3.5625	2.5977	3.7050		4.4463	3.0043	4.7238	1.0822	1.0849	1.0849
H7	2.0530	3.1574	1.0681	3.2748	2.2094	4.4463		4.2986	2.7093	5.2674	4.7087	4.7087
H8	3.2337	2.1557	3.2523	1.0704	2.2600	3.0043	4.2986		2.7492	2.7805	3.7394	3.7394
H9	3.2383	3.2645	2.1544	2.2623	1.0702	4.7238	2.7093	2.7492		5.0399	5.2805	5.2805
H10	3.3173	2.1211	4.2934	2.7813	4.1245	1.0822	5.2674	2.7805	5.0399		1.7587	1.7587
H11	2.7202	2.1316	3.9380	3.2835	4.2525	1.0849	4.7087	3.7394	5.2805	1.7587		1.7528
H12	2.7202	2.1316	3.9380	3.2835	4.2525	1.0849	4.7087	3.7394	5.2805	1.7587	1.7528

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	110.022	O1	C2	C6	116.717
O1	C3	C5	110.662	O1	C3	H7	116.092
C2	O1	C3	107.682	C2	C4	C5	106.118
C2	C4	H8	126.411	C2	C6	H10	110.207
C2	C6	H11	110.891	C2	C6	H12	110.891
C3	C5	C6	73.449	C3	C5	H9	126.746
C4	C2	C6	133.260	C4	C5	H9	127.738
C5	C3	H7	133.246	C5	C4	H8	127.471
H10	C6	H11	108.496	H10	C6	H12	108.496
H11	C6	H12	107.772

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.361
2	C	0.322
3	C	-0.011
4	C	-0.363
5	C	-0.284
6	C	-0.668
7	H	0.230
8	H	0.220
9	H	0.223
10	H	0.228
11	H	0.233
12	H	0.233

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

	x	y	z	Total
	-0.544	0.265	0.000	0.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.471	-0.533	0.000
y	-0.533	-30.121	0.000
z	0.000	0.000	-38.490

Traceless
	x	y	z
x	-0.165	-0.533	0.000
y	-0.533	6.359	0.000
z	0.000	0.000	-6.194

Polar
3z²-r²	-12.388
x²-y²	-4.350
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	8.232	0.407	0.000
y	0.407	9.154	0.000
z	0.000	0.000	4.552

<r²> (average value of r²) Å²

<r²>	139.199
(<r²>)^1/2	11.798

	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)