CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-269.320640
Energy at 298.15K	-269.327276
HF Energy	-269.320640
Nuclear repulsion energy	223.322978

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3159	1.04
2	A	3275	3132	0.86
3	A	3262	3120	5.17
4	A	3156	3019	11.98
5	A	3117	2981	15.68
6	A	3055	2922	27.14
7	A	1673	1600	17.16
8	A	1575	1507	20.60
9	A	1500	1435	7.88
10	A	1475	1410	9.11
11	A	1436	1374	7.32
12	A	1419	1358	0.14
13	A	1277	1221	19.92
14	A	1255	1201	0.60
15	A	1195	1143	21.15
16	A	1132	1083	5.95
17	A	1070	1023	2.25
18	A	1039	994	22.85
19	A	1003	959	1.81
20	A	959	917	18.29
21	A	913	873	2.74
22	A	891	853	0.11
23	A	820	784	13.17
24	A	760	727	67.49
25	A	668	639	0.70
26	A	652	624	1.44
27	A	623	596	7.35
28	A	341	327	2.18
29	A	243	232	6.44
30	A	90	86	0.04

Unscaled Zero Point Vibrational Energy (zpe) 21588.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20649.8 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 wB97X-D/6-311G**

A	B	C
0.29684	0.11903	0.08633

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.074	-1.051	-0.002
C2	0.635	0.107	-0.004
C3	-1.392	-0.731	0.002
C4	-0.221	1.159	-0.002
C5	-1.543	0.611	0.002
C6	2.119	-0.017	0.003
H7	-2.080	-1.558	0.001
H8	0.054	2.202	-0.003
H9	-2.477	1.150	0.003
H10	2.399	-1.058	-0.158
H11	2.566	0.587	-0.790
H12	2.542	0.309	0.956

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3585	1.3558	2.2151	2.2184	2.4249	2.0693	3.2555	3.2585	2.4781	3.2056	3.1009
C2	1.3585		2.1930	1.3555	2.2352	1.4892	3.1855	2.1731	3.2816	2.1200	2.1393	2.1453
C3	1.3558	2.1930		2.2230	1.3506	3.5824	1.0767	3.2695	2.1714	3.8080	4.2457	4.1796
C4	2.2151	1.3555	2.2230		1.4310	2.6182	3.2927	1.0784	2.2561	3.4354	2.9518	3.0456
C5	2.2184	2.2352	1.3506	1.4310		3.7151	2.2352	2.2539	1.0781	4.2838	4.1845	4.2061
C6	2.4249	1.4892	3.5824	2.6182	3.7151		4.4733	3.0302	4.7413	1.0905	1.0921	1.0931
H7	2.0693	3.1855	1.0767	3.2927	2.2352	4.4733		4.3237	2.7371	4.5100	5.1785	5.0764
H8	3.2555	2.1731	3.2695	1.0784	2.2539	3.0302	4.3237		2.7409	4.0183	3.0876	3.2701
H9	3.2585	3.2816	2.1714	2.2561	1.0781	4.7413	2.7371	2.7409		5.3548	5.1356	5.1777
H10	2.4781	2.1200	3.8080	3.4354	4.2838	1.0905	4.5100	4.0183	5.3548		1.7703	1.7696
H11	3.2056	2.1393	4.2457	2.9518	4.1845	1.0921	5.1785	3.0876	5.1356	1.7703		1.7685
H12	3.1009	2.1453	4.1796	3.0456	4.2061	1.0931	5.0764	3.2701	5.1777	1.7696	1.7685

picture of 2-methylfuran state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.403	O1	C2	C6	116.682
O1	C3	C5	110.104	O1	C3	H7	116.099
C2	O1	C3	107.786	C2	C4	C5	106.641
C2	C4	H8	126.087	C2	C6	H10	109.563
C2	C6	H11	111.010	C2	C6	H12	111.435
C3	C5	C6	73.841	C3	C5	H9	126.401
C4	C2	C6	133.913	C4	C5	H9	127.532
C5	C3	H7	133.797	C5	C4	H8	127.273
H10	C6	H11	108.405	H10	C6	H12	108.273
H11	C6	H12	108.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.251
2	C	0.106
3	C	0.047
4	C	-0.196
5	C	-0.178
6	C	-0.272
7	H	0.119
8	H	0.107
9	H	0.113
10	H	0.138
11	H	0.129
12	H	0.138

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

	x	y	z	Total
	0.287	0.474	0.000	0.554
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.167	1.148	0.000
y	1.148	-33.801	0.000
z	0.000	0.000	-37.874

Traceless
	x	y	z
x	5.671	1.148	0.000
y	1.148	0.219	0.000
z	0.000	0.000	-5.890

Polar
3z²-r²	-11.781
x²-y²	3.634
xy	1.148
xz	0.000
yz	0.000

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

	x	y	z
x	10.155	-0.091	-0.000
y	-0.091	8.436	0.000
z	-0.000	0.000	4.757

<r²> (average value of r²) Å²

<r²>	139.989
(<r²>)^1/2	11.832

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-269.320641
Energy at 298.15K	-269.327338
HF Energy	-269.320641
Nuclear repulsion energy	223.314141

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3161	0.94
2	A'	3280	3137	1.39
3	A'	3267	3125	4.78
4	A'	3147	3010	12.05
5	A'	3048	2915	27.17
6	A'	1674	1601	17.28
7	A'	1574	1506	20.58
8	A'	1495	1430	7.54
9	A'	1436	1374	8.07
10	A'	1416	1354	0.15
11	A'	1276	1220	18.45
12	A'	1262	1207	1.17
13	A'	1196	1144	21.70
14	A'	1132	1083	5.17
15	A'	1042	997	23.95
16	A'	999	956	2.03
17	A'	957	915	17.22
18	A'	912	873	2.99
19	A'	668	639	0.74
20	A'	340	325	2.15
21	A"	3111	2976	15.60
22	A"	1481	1417	9.04
23	A"	1069	1023	2.25
24	A"	897	858	0.01
25	A"	820	784	15.27
26	A"	764	730	65.18
27	A"	652	624	1.18
28	A"	623	596	7.70
29	A"	248	237	6.26
30	A"	121	116	0.23

Unscaled Zero Point Vibrational Energy (zpe) 21605.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 20665.2 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 wB97X-D/6-311G**

A	B	C
0.29680	0.11902	0.08633

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.029	-0.246	0.000
C2	0.000	0.644	0.000
C3	0.491	-1.493	0.000
C4	-1.178	-0.025	0.000
C5	-0.857	-1.420	0.000
C6	0.362	2.083	0.000
H7	1.196	-2.307	0.000
H8	-2.159	0.422	0.000
H9	-1.543	-2.252	0.000
H10	-0.543	2.691	0.000
H11	0.952	2.340	0.884
H12	0.952	2.340	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3603	1.3574	2.2172	2.2211	2.4224	2.0674	3.2567	3.2611	3.3312	2.7342	2.7342
C2	1.3603		2.1924	1.3545	2.2344	1.4839	3.1839	2.1700	3.2809	2.1177	2.1365	2.1365
C3	1.3574	2.1924		2.2223	1.3505	3.5779	1.0767	3.2697	2.1713	4.3095	3.9602	3.9602
C4	2.2172	1.3545	2.2223		1.4306	2.6108	3.2922	1.0785	2.2559	2.7892	3.3032	3.3032
C5	2.2211	2.2344	1.3505	1.4306		3.7087	2.2367	2.2555	1.0782	4.1223	4.2648	4.2648
C6	2.4224	1.4839	3.5779	2.6108	3.7087		4.4681	3.0188	4.7347	1.0909	1.0934	1.0934
H7	2.0674	3.1839	1.0767	3.2922	2.2367	4.4681		4.3247	2.7396	5.2916	4.7364	4.7364
H8	3.2567	2.1700	3.2697	1.0785	2.2555	3.0188	4.3247		2.7439	2.7847	3.7596	3.7596
H9	3.2611	3.2809	2.1713	2.2559	1.0782	4.7347	2.7396	2.7439		5.0423	5.2998	5.2998
H10	3.3312	2.1177	4.3095	2.7892	4.1223	1.0909	5.2916	2.7847	5.0423		1.7722	1.7722
H11	2.7342	2.1365	3.9602	3.3032	4.2648	1.0934	4.7364	3.7596	5.2998	1.7722		1.7685
H12	2.7342	2.1365	3.9602	3.3032	4.2648	1.0934	4.7364	3.7596	5.2998	1.7722	1.7685

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	109.518	O1	C2	C6	116.731
O1	C3	C5	110.211	O1	C3	H7	115.805
C2	O1	C3	107.554	C2	C4	C5	106.669
C2	C4	H8	125.853	C2	C6	H10	109.730
C2	C6	H11	111.081	C2	C6	H12	111.081
C3	C5	C6	73.906	C3	C5	H9	126.399
C4	C2	C6	133.750	C4	C5	H9	127.553
C5	C3	H7	133.984	C5	C4	H8	127.478
H10	C6	H11	108.459	H10	C6	H12	108.459
H11	C6	H12	107.946

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.251
2	C	0.107
3	C	0.047
4	C	-0.196
5	C	-0.178
6	C	-0.272
7	H	0.119
8	H	0.107
9	H	0.113
10	H	0.129
11	H	0.138
12	H	0.138

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

	x	y	z	Total
	-0.423	0.362	0.000	0.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.067	-0.514	0.000
y	-0.514	-29.907	0.000
z	0.000	0.000	-37.874

Traceless
	x	y	z
x	-0.177	-0.514	0.000
y	-0.514	6.063	0.000
z	0.000	0.000	-5.887

Polar
3z²-r²	-11.773
x²-y²	-4.160
xy	-0.514
xz	0.000
yz	0.000

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

	x	y	z
x	8.510	0.359	0.000
y	0.359	10.085	0.000
z	0.000	0.000	4.757

<r²> (average value of r²) Å²

<r²>	139.998
(<r²>)^1/2	11.832

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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: wB97X-D/6-311G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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