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/6-31G*

	hartrees
Energy at 0K	-269.253906
Energy at 298.15K	-269.260474
HF Energy	-269.253906
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3161	2.07
2	A	3303	3132	1.88
3	A	3287	3117	5.11
4	A	3178	3015	11.47
5	A	3138	2977	15.47
6	A	3074	2916	27.11
7	A	1690	1603	14.05
8	A	1591	1510	19.25
9	A	1530	1451	8.05
10	A	1505	1428	7.70
11	A	1458	1383	5.76
12	A	1446	1371	0.44
13	A	1298	1231	19.73
14	A	1271	1205	1.01
15	A	1212	1149	18.46
16	A	1145	1086	4.82
17	A	1086	1030	3.07
18	A	1052	998	20.81
19	A	1013	961	1.71
20	A	964	915	17.20
21	A	911	864	3.32
22	A	881	836	0.06
23	A	814	772	14.79
24	A	761	722	53.93
25	A	668	634	0.93
26	A	650	616	2.00
27	A	623	591	5.75
28	A	340	322	2.11
29	A	242	230	5.25
30	A	74	70	0.03

Unscaled Zero Point Vibrational Energy (zpe) 21767.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20646.8 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/6-31G*

A	B	C
0.29578	0.11866	0.08605

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.073	-1.053	-0.002
C2	0.635	0.109	-0.004
C3	-1.392	-0.734	0.002
C4	-0.224	1.161	-0.002
C5	-1.546	0.611	0.003
C6	2.122	-0.015	0.003
H7	-2.079	-1.565	0.001
H8	0.049	2.206	-0.003
H9	-2.483	1.150	0.004
H10	2.406	-1.058	-0.159
H11	2.572	0.590	-0.790
H12	2.549	0.311	0.957

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3605	1.3571	2.2191	2.2228	2.4279	2.0707	3.2616	3.2652	2.4836	3.2116	3.1071
C2	1.3605		2.1950	1.3584	2.2387	1.4921	3.1887	2.1778	3.2871	2.1261	2.1447	2.1514
C3	1.3571	2.1950		2.2254	1.3536	3.5865	1.0785	3.2741	2.1768	3.8148	4.2530	4.1872
C4	2.2191	1.3584	2.2254		1.4321	2.6244	3.2970	1.0806	2.2586	3.4444	2.9604	3.0548
C5	2.2228	2.2387	1.3536	1.4321		3.7216	2.2400	2.2564	1.0803	4.2933	4.1938	4.2159
C6	2.4279	1.4921	3.5865	2.6244	3.7216		4.4780	3.0383	4.7498	1.0927	1.0942	1.0953
H7	2.0707	3.1887	1.0785	3.2970	2.2400	4.4780		4.3302	2.7446	4.5166	5.1866	5.0844
H8	3.2616	2.1778	3.2741	1.0806	2.2564	3.0383	4.3302		2.7434	4.0290	3.0976	3.2807
H9	3.2652	3.2871	2.1768	2.2586	1.0803	4.7498	2.7446	2.7434		5.3665	5.1469	5.1894
H10	2.4836	2.1261	3.8148	3.4444	4.2933	1.0927	4.5166	4.0290	5.3665		1.7726	1.7717
H11	3.2116	2.1447	4.2530	2.9604	4.1938	1.0942	5.1866	3.0976	5.1469	1.7726		1.7700
H12	3.1071	2.1514	4.1872	3.0548	4.2159	1.0953	5.0844	3.2807	5.1894	1.7717	1.7700

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	109.408	O1	C2	C6	116.594
O1	C3	C5	110.175	O1	C3	H7	115.991
C2	O1	C3	107.743	C2	C4	C5	106.662
C2	C4	H8	126.108	C2	C6	H10	109.715
C2	C6	H11	111.103	C2	C6	H12	111.586
C3	C5	C6	73.751	C3	C5	H9	126.495
C4	C2	C6	133.995	C4	C5	H9	127.492
C5	C3	H7	133.834	C5	C4	H8	127.230
H10	C6	H11	108.297	H10	C6	H12	108.148
H11	C6	H12	107.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.437
2	C	0.335
3	C	0.055
4	C	-0.250
5	C	-0.228
6	C	-0.574
7	H	0.185
8	H	0.171
9	H	0.176
10	H	0.191
11	H	0.185
12	H	0.191

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

	x	y	z	Total
	0.226	0.495	-0.001	0.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.725	1.124	0.001
y	1.124	-33.323	-0.000
z	0.001	-0.000	-37.199

Traceless
	x	y	z
x	5.536	1.124	0.001
y	1.124	0.139	-0.000
z	0.001	-0.000	-5.675

Polar
3z²-r²	-11.349
x²-y²	3.598
xy	1.124
xz	0.001
yz	-0.000

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

	x	y	z
x	9.655	-0.079	0.000
y	-0.079	8.029	0.000
z	0.000	0.000	4.008

<r²> (average value of r²) Å²

<r²>	140.058
(<r²>)^1/2	11.835

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-269.253908
Energy at 298.15K	-269.260570
HF Energy	-269.253908
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3162	1.84
2	A'	3308	3138	2.29
3	A'	3296	3126	4.97
4	A'	3169	3006	11.62
5	A'	3068	2910	27.18
6	A'	1690	1603	14.17
7	A'	1590	1508	19.35
8	A'	1524	1446	7.82
9	A'	1459	1384	6.19
10	A'	1443	1369	0.42
11	A'	1297	1231	18.22
12	A'	1276	1211	1.73
13	A'	1212	1149	18.87
14	A'	1145	1086	4.27
15	A'	1055	1000	21.52
16	A'	1011	959	1.84
17	A'	963	913	16.57
18	A'	910	863	3.49
19	A'	669	634	0.98
20	A'	339	322	2.06
21	A"	3134	2972	15.47
22	A"	1513	1435	7.65
23	A"	1086	1030	3.09
24	A"	888	842	0.06
25	A"	814	772	18.00
26	A"	763	723	50.58
27	A"	650	616	1.72
28	A"	623	591	6.08
29	A"	248	235	5.10
30	A"	122	116	0.20

Unscaled Zero Point Vibrational Energy (zpe) 21797.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 20675.2 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/6-31G*

A	B	C
0.29572	0.11864	0.08603

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.030	-0.246	0.000
C2	0.000	0.644	0.000
C3	0.492	-1.494	0.000
C4	-1.180	-0.027	0.000
C5	-0.859	-1.422	0.000
C6	0.364	2.086	0.000
H7	1.200	-2.308	0.000
H8	-2.163	0.421	0.000
H9	-1.547	-2.255	0.000
H10	-0.544	2.695	0.000
H11	0.954	2.348	0.885
H12	0.954	2.348	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3622	1.3587	2.2212	2.2256	2.4262	2.0688	3.2628	3.2679	3.3364	2.7421	2.7421
C2	1.3622		2.1944	1.3575	2.2382	1.4871	3.1871	2.1749	3.2867	2.1216	2.1436	2.1436
C3	1.3587	2.1944		2.2246	1.3535	3.5827	1.0785	3.2741	2.1769	4.3155	3.9694	3.9694
C4	2.2212	1.3575	2.2246		1.4317	2.6170	3.2964	1.0807	2.2585	2.7954	3.3130	3.3130
C5	2.2256	2.2382	1.3535	1.4317		3.7157	2.2414	2.2579	1.0804	4.1295	4.2760	4.2760
C6	2.4262	1.4871	3.5827	2.6170	3.7157		4.4735	3.0266	4.7437	1.0929	1.0955	1.0955
H7	2.0688	3.1871	1.0785	3.2964	2.2414	4.4735		4.3311	2.7470	5.2986	4.7458	4.7458
H8	3.2628	2.1749	3.2741	1.0807	2.2579	3.0266	4.3311		2.7464	2.7919	3.7701	3.7701
H9	3.2679	3.2867	2.1769	2.2585	1.0804	4.7437	2.7470	2.7464		5.0512	5.3130	5.3130
H10	3.3364	2.1216	4.3155	2.7954	4.1295	1.0929	5.2986	2.7919	5.0512		1.7742	1.7742
H11	2.7421	2.1436	3.9694	3.3130	4.2760	1.0955	4.7458	3.7701	5.3130	1.7742		1.7703
H12	2.7421	2.1436	3.9694	3.3130	4.2760	1.0955	4.7458	3.7701	5.3130	1.7742	1.7703

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	109.514	O1	C2	C6	116.685
O1	C3	C5	110.291	O1	C3	H7	115.697
C2	O1	C3	107.514	C2	C4	C5	106.701
C2	C4	H8	125.875	C2	C6	H10	109.692
C2	C6	H11	111.292	C2	C6	H12	111.292
C3	C5	C6	73.823	C3	C5	H9	126.499
C4	C2	C6	133.800	C4	C5	H9	127.521
C5	C3	H7	134.012	C5	C4	H8	127.424
H10	C6	H11	108.333	H10	C6	H12	108.333
H11	C6	H12	107.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.437
2	C	0.336
3	C	0.055
4	C	-0.250
5	C	-0.228
6	C	-0.574
7	H	0.185
8	H	0.171
9	H	0.176
10	H	0.185
11	H	0.191
12	H	0.191

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

	x	y	z	Total
	-0.453	0.306	0.000	0.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.586	-0.491	0.000
y	-0.491	-29.466	0.000
z	0.000	0.000	-37.199

Traceless
	x	y	z
x	-0.254	-0.491	0.000
y	-0.491	5.926	0.000
z	0.000	0.000	-5.673

Polar
3z²-r²	-11.345
x²-y²	-4.120
xy	-0.491
xz	0.000
yz	0.000

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

	x	y	z
x	8.098	0.335	0.000
y	0.335	9.591	0.000
z	0.000	0.000	4.009

<r²> (average value of r²) Å²

<r²>	140.079
(<r²>)^1/2	11.835

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

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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