CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-269.168887
Energy at 298.15K	-269.175312
HF Energy	-269.168887
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3179	3.93
2	A	3215	3152	6.36
3	A	3203	3140	7.66
4	A	3088	3027	15.16
5	A	3037	2977	23.17
6	A	2984	2926	42.80
7	A	1617	1585	11.61
8	A	1523	1494	11.25
9	A	1490	1460	11.05
10	A	1474	1445	5.92
11	A	1414	1387	2.79
12	A	1393	1366	1.52
13	A	1236	1212	0.29
14	A	1223	1199	15.20
15	A	1154	1132	13.81
16	A	1094	1072	5.29
17	A	1056	1035	2.45
18	A	1027	1007	19.70
19	A	980	960	2.20
20	A	916	898	15.79
21	A	889	871	4.74
22	A	815	799	0.21
23	A	768	752	26.90
24	A	687	673	33.84
25	A	652	640	0.83
26	A	616	604	2.42
27	A	596	585	3.81
28	A	329	323	1.93
29	A	229	224	4.46
30	A	106	104	0.08

Unscaled Zero Point Vibrational Energy (zpe) 21027.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20615.0 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 B97D3/6-31G*

A	B	C
0.29019	0.11691	0.08467

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.072	-1.073	0.000
C2	0.645	0.107	0.000
C3	-1.406	-0.737	-0.000
C4	-0.224	1.169	0.000
C5	-1.554	0.622	-0.000
C6	2.130	-0.013	-0.000
H7	-2.095	-1.573	-0.000
H8	0.053	2.218	0.000
H9	-2.491	1.170	0.000
H10	2.494	-0.554	-0.888
H11	2.580	0.988	0.000
H12	2.494	-0.555	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3804	1.3750	2.2467	2.2510	2.4435	2.0838	3.2934	3.2984	2.7647	3.3584	2.7643
C2	1.3804		2.2174	1.3718	2.2580	1.4900	3.2137	2.1924	3.3105	2.1554	2.1262	2.1554
C3	1.3750	2.2174		2.2429	1.3673	3.6088	1.0832	3.2964	2.1946	4.0037	4.3429	4.0037
C4	2.2467	1.3718	2.2429		1.4382	2.6338	3.3195	1.0855	2.2666	3.3381	2.8096	3.3386
C5	2.2510	2.2580	1.3673	1.4382		3.7380	2.2605	2.2656	1.0854	4.3077	4.1500	4.3081
C6	2.4435	1.4900	3.6088	2.6338	3.7380		4.5035	3.0480	4.7695	1.1015	1.0975	1.1015
H7	2.0838	3.2137	1.0832	3.3195	2.2605	4.5035		4.3578	2.7717	4.7840	5.3303	4.7839
H8	3.2934	2.1924	3.2964	1.0855	2.2656	3.0480	4.3578		2.7515	3.7985	2.8100	3.7991
H9	3.2984	3.3105	2.1946	2.2666	1.0854	4.7695	2.7717	2.7515		5.3485	5.0737	5.3489
H10	2.7647	2.1554	4.0037	3.3381	4.3077	1.1015	4.7840	3.7985	5.3485		1.7813	1.7752
H11	3.3584	2.1262	4.3429	2.8096	4.1500	1.0975	5.3303	2.8100	5.0737	1.7813		1.7812
H12	2.7643	2.1554	4.0037	3.3386	4.3081	1.1015	4.7839	3.7991	5.3489	1.7752	1.7812

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	109.094	O1	C2	C6	116.816
O1	C3	C5	109.928	O1	C3	H7	115.950
C2	O1	C3	107.829	C2	C4	C5	106.925
C2	C4	H8	126.027	C2	C6	H10	109.925
C2	C6	H11	111.232	C2	C6	H12	111.816
C3	C5	C6	74.025	C3	C5	H9	126.496
C4	C2	C6	134.087	C4	C5	H9	127.280
C5	C3	H7	134.121	C5	C4	H8	127.048
H10	C6	H11	108.192	H10	C6	H12	107.953
H11	C6	H12	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.338
3	C	0.069
4	C	-0.208
5	C	-0.186
6	C	-0.541
7	H	0.153
8	H	0.135
9	H	0.140
10	H	0.174
11	H	0.170
12	H	0.174

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

	x	y	z	Total
	0.245	0.495	-0.000	0.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.993	1.086	-0.000
y	1.086	-33.455	0.001
z	-0.000	0.001	-37.101

Traceless
	x	y	z
x	5.285	1.086	-0.000
y	1.086	0.092	0.001
z	-0.000	0.001	-5.377

Polar
3z²-r²	-10.755
x²-y²	3.462
xy	1.086
xz	-0.000
yz	0.001

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

	x	y	z
x	10.314	-0.034	0.000
y	-0.034	8.224	0.000
z	0.000	0.000	4.058

<r²> (average value of r²) Å²

<r²>	142.006
(<r²>)^1/2	11.917

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-269.168877
Energy at 298.15K	-269.175302
HF Energy	-269.168877
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3179	4.00
2	A'	3213	3150	6.08
3	A'	3201	3138	7.83
4	A'	3088	3027	15.12
5	A'	2984	2925	42.85
6	A'	1617	1585	11.63
7	A'	1523	1494	11.24
8	A'	1489	1460	11.02
9	A'	1414	1386	2.78
10	A'	1394	1366	1.54
11	A'	1237	1213	0.27
12	A'	1223	1199	15.28
13	A'	1154	1132	13.87
14	A'	1094	1073	5.11
15	A'	1028	1008	20.00
16	A'	979	960	2.13
17	A'	916	898	15.72
18	A'	889	871	4.70
19	A'	652	640	0.84
20	A'	329	323	1.93
21	A"	3036	2977	23.16
22	A"	1474	1445	5.94
23	A"	1056	1035	2.42
24	A"	816	800	0.11
25	A"	767	752	27.27
26	A"	687	673	33.47
27	A"	616	604	2.49
28	A"	597	585	3.88
29	A"	228	224	4.44
30	A"	107	105	0.07

Unscaled Zero Point Vibrational Energy (zpe) 21024.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20612.2 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 B97D3/6-31G*

A	B	C
0.29019	0.11691	0.08467

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.046	-0.247	0.000
C2	0.000	0.653	0.000
C3	0.498	-1.507	0.000
C4	-1.190	-0.030	0.000
C5	-0.868	-1.431	0.000
C6	0.361	2.099	0.000
H7	1.209	-2.324	0.000
H8	-2.180	0.416	0.000
H9	-1.562	-2.266	0.000
H10	-0.554	2.706	0.000
H11	0.954	2.370	0.888
H12	0.954	2.370	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3802	1.3749	2.2466	2.2509	2.4440	2.0839	3.2933	3.2983	3.3583	2.7651	2.7651
C2	1.3802		2.2172	1.3718	2.2578	1.4902	3.2136	2.1925	3.3104	2.1260	2.1555	2.1555
C3	1.3749	2.2172		2.2428	1.3674	3.6091	1.0832	3.2964	2.1945	4.3424	4.0041	4.0041
C4	2.2466	1.3718	2.2428		1.4380	2.6336	3.3194	1.0856	2.2667	2.8085	3.3381	3.3381
C5	2.2509	2.2578	1.3674	1.4380		3.7380	2.2605	2.2656	1.0854	4.1489	4.3079	4.3079
C6	2.4440	1.4902	3.6091	2.6336	3.7380		4.5040	3.0474	4.7694	1.0976	1.1015	1.1015
H7	2.0839	3.2136	1.0832	3.3194	2.2605	4.5040		4.3578	2.7714	5.3300	4.7846	4.7846
H8	3.2933	2.1925	3.2964	1.0856	2.2656	3.0474	4.3578		2.7517	2.8084	3.7982	3.7982
H9	3.2983	3.3104	2.1945	2.2667	1.0854	4.7694	2.7714	2.7517		5.0726	5.3487	5.3487
H10	3.3583	2.1260	4.3424	2.8085	4.1489	1.0976	5.3300	2.8084	5.0726		1.7814	1.7814
H11	2.7651	2.1555	4.0041	3.3381	4.3079	1.1015	4.7846	3.7982	5.3487	1.7814		1.7753
H12	2.7651	2.1555	4.0041	3.3381	4.3079	1.1015	4.7846	3.7982	5.3487	1.7814	1.7753

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	109.184	O1	C2	C6	116.829
O1	C3	C5	110.066	O1	C3	H7	115.734
C2	O1	C3	107.584	C2	C4	C5	106.976
C2	C4	H8	125.839	C2	C6	H10	109.630
C2	C6	H11	111.619	C2	C6	H12	111.619
C3	C5	C6	74.060	C3	C5	H9	126.441
C4	C2	C6	133.987	C4	C5	H9	127.368
C5	C3	H7	134.200	C5	C4	H8	127.185
H10	C6	H11	108.198	H10	C6	H12	108.198
H11	C6	H12	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.418
2	C	0.338
3	C	0.069
4	C	-0.208
5	C	-0.186
6	C	-0.541
7	H	0.153
8	H	0.135
9	H	0.140
10	H	0.170
11	H	0.174
12	H	0.174

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

	x	y	z	Total
	-0.448	0.322	0.000	0.552
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.713	-0.471	0.000
y	-0.471	-29.737	0.000
z	0.000	0.000	-37.101

Traceless
	x	y	z
x	-0.294	-0.471	0.000
y	-0.471	5.669	0.000
z	0.000	0.000	-5.375

Polar
3z²-r²	-10.751
x²-y²	-3.976
xy	-0.471
xz	0.000
yz	0.000

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

	x	y	z
x	8.290	0.368	0.000
y	0.368	10.247	0.000
z	0.000	0.000	4.058

<r²> (average value of r²) Å²

<r²>	142.004
(<r²>)^1/2	11.917

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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