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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-267.768603
Energy at 298.15K	-267.775637
HF Energy	-267.768603
Nuclear repulsion energy	224.853655

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3104	1.12
2	A	3401	3076	1.25
3	A	3388	3065	6.86
4	A	3252	2942	18.31
5	A	3216	2909	20.57
6	A	3167	2865	32.48
7	A	1783	1613	18.84
8	A	1690	1529	34.95
9	A	1608	1455	7.50
10	A	1592	1440	6.31
11	A	1548	1400	6.87
12	A	1526	1381	2.07
13	A	1367	1236	8.48
14	A	1325	1198	14.28
15	A	1263	1142	22.42
16	A	1203	1088	17.27
17	A	1165	1054	0.69
18	A	1095	991	8.17
19	A	1071	969	9.22
20	A	1018	921	27.95
21	A	1010	914	0.28
22	A	970	878	4.48
23	A	919	831	14.83
24	A	850	769	79.83
25	A	701	635	1.54
26	A	696	629	1.07
27	A	659	596	9.63
28	A	361	327	2.51
29	A	269	243	7.17
30	A	166	150	0.23

Unscaled Zero Point Vibrational Energy (zpe) 22853.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 20673.6 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/daug-cc-pVTZ

A	B	C
0.30335	0.11990	0.08731

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.078	-1.042	-0.000
C2	0.626	0.103	0.000
C3	-1.383	-0.720	0.000
C4	-0.206	1.152	-0.000
C5	-1.539	0.605	0.000
C6	2.107	-0.021	-0.000
H7	-2.074	-1.533	-0.000
H8	0.075	2.182	-0.000
H9	-2.465	1.137	-0.000
H10	2.448	-0.559	-0.876
H11	2.559	0.961	0.000
H12	2.449	-0.560	0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3441	1.3447	2.1975	2.2018	2.4120	2.0554	3.2279	3.2323	2.7171	3.3115	2.7170
C2	1.3441		2.1714	1.3386	2.2229	1.4864	3.1567	2.1509	3.2598	2.1279	2.1150	2.1279
C3	1.3447	2.1714		2.2113	1.3338	3.5600	1.0663	3.2481	2.1490	3.9340	4.2860	3.9340
C4	2.1975	1.3386	2.2113		1.4416	2.5933	3.2704	1.0681	2.2597	3.2773	2.7716	3.2776
C5	2.2018	2.2229	1.3338	1.4416		3.7001	2.2030	2.2575	1.0679	4.2457	4.1142	4.2459
C6	2.4120	1.4864	3.5600	2.5933	3.7001		4.4461	2.9970	4.7170	1.0837	1.0807	1.0837
H7	2.0554	3.1567	1.0663	3.2704	2.2030	4.4461		4.2917	2.6978	4.7081	5.2615	4.7080
H8	3.2279	2.1509	3.2481	1.0681	2.2575	2.9970	4.2917		2.7475	3.7303	2.7679	3.7308
H9	3.2323	3.2598	2.1490	2.2597	1.0679	4.7170	2.6978	2.7475		5.2717	5.0278	5.2719
H10	2.7171	2.1279	3.9340	3.2773	4.2457	1.0837	4.7081	3.7303	5.2717		1.7584	1.7522
H11	3.3115	2.1150	4.2860	2.7716	4.1142	1.0807	5.2615	2.7679	5.0278	1.7584		1.7584
H12	2.7170	2.1279	3.9340	3.2776	4.2459	1.0837	4.7080	3.7308	5.2719	1.7522	1.7584

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	109.999	O1	C2	C6	116.804
O1	C3	C5	110.580	O1	C3	H7	116.499
C2	O1	C3	107.722	C2	C4	C5	106.117
C2	C4	H8	126.317	C2	C6	H10	110.798
C2	C6	H11	109.945	C2	C6	H12	110.802
C3	C5	C6	73.547	C3	C5	H9	126.603
C4	C2	C6	133.197	C4	C5	H9	127.814
C5	C3	H7	132.922	C5	C4	H8	127.566
H10	C6	H11	108.667	H10	C6	H12	107.890
H11	C6	H12	108.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.794
2	C	0.880
3	C	-0.862
4	C	-0.819
5	C	-0.767
6	C	-0.778
7	H	0.971
8	H	0.636
9	H	0.560
10	H	0.335
11	H	0.302
12	H	0.335

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

	x	y	z	Total
	0.297	0.574	-0.000	0.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.840	1.001	0.000
y	1.001	-34.365	-0.000
z	0.000	-0.000	-38.462

Traceless
	x	y	z
x	5.574	1.001	0.000
y	1.001	0.286	-0.000
z	0.000	-0.000	-5.859

Polar
3z²-r²	-11.719
x²-y²	3.525
xy	1.001
xz	0.000
yz	-0.000

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

	x	y	z
x	10.563	-0.084	0.000
y	-0.084	8.993	0.000
z	0.000	0.000	6.359

<r²> (average value of r²) Å²

<r²>	139.013
(<r²>)^1/2	11.790

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-267.768603
Energy at 298.15K	-267.775637
HF Energy	-267.768603
Nuclear repulsion energy	224.863047

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3104	1.12
2	A'	3401	3076	1.25
3	A'	3389	3065	6.85
4	A'	3253	2942	18.31
5	A'	3167	2865	32.46
6	A'	1783	1613	18.84
7	A'	1690	1529	34.96
8	A'	1608	1455	7.48
9	A'	1548	1400	6.84
10	A'	1526	1381	2.06
11	A'	1367	1237	8.47
12	A'	1325	1198	14.28
13	A'	1263	1143	22.54
14	A'	1204	1089	17.21
15	A'	1095	991	8.12
16	A'	1071	969	9.26
17	A'	1018	921	27.97
18	A'	970	878	4.47
19	A'	696	629	1.07
20	A'	361	327	2.51
21	A"	3215	2909	20.56
22	A"	1592	1440	6.31
23	A"	1165	1054	0.69
24	A"	1010	914	0.29
25	A"	919	831	14.81
26	A"	850	769	79.85
27	A"	701	635	1.54
28	A"	659	596	9.63
29	A"	268	243	7.17
30	A"	166	150	0.23

Unscaled Zero Point Vibrational Energy (zpe) 22854.7 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 20674.3 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/daug-cc-pVTZ

A	B	C
0.30338	0.11991	0.08732

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.015	-0.246	0.000
C2	0.000	0.635	0.000
C3	0.485	-1.482	0.000
C4	-1.170	-0.016	0.000
C5	-0.847	-1.421	0.000
C6	0.364	2.076	0.000
H7	1.175	-2.295	0.000
H8	-2.141	0.429	0.000
H9	-1.522	-2.248	0.000
H10	-0.531	2.682	0.000
H11	0.951	2.324	0.876
H12	0.951	2.324	-0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3441	1.3445	2.1974	2.2017	2.4116	2.0555	3.2277	3.2321	3.3112	2.7163	2.7163
C2	1.3441		2.1714	1.3385	2.2229	1.4864	3.1567	2.1507	3.2597	2.1149	2.1277	2.1277
C3	1.3445	2.1714		2.2113	1.3337	3.5597	1.0663	3.2481	2.1489	4.2859	3.9333	3.9333
C4	2.1974	1.3385	2.2113		1.4416	2.5935	3.2703	1.0681	2.2598	2.7722	3.2775	3.2775
C5	2.2017	2.2229	1.3337	1.4416		3.7001	2.2028	2.2576	1.0679	4.1146	4.2455	4.2455
C6	2.4116	1.4864	3.5597	2.5935	3.7001		4.4457	2.9973	4.7171	1.0807	1.0837	1.0837
H7	2.0555	3.1567	1.0663	3.2703	2.2028	4.4457		4.2916	2.6975	5.2614	4.7072	4.7072
H8	3.2277	2.1507	3.2481	1.0681	2.2576	2.9973	4.2916		2.7477	2.7687	3.7308	3.7308
H9	3.2321	3.2597	2.1489	2.2598	1.0679	4.7171	2.6975	2.7477		5.0284	5.2716	5.2716
H10	3.3112	2.1149	4.2859	2.7722	4.1146	1.0807	5.2614	2.7687	5.0284		1.7584	1.7584
H11	2.7163	2.1277	3.9333	3.2775	4.2455	1.0837	4.7072	3.7308	5.2716	1.7584		1.7523
H12	2.7163	2.1277	3.9333	3.2775	4.2455	1.0837	4.7072	3.7308	5.2716	1.7584	1.7523

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	109.995	O1	C2	C6	116.770
O1	C3	C5	110.581	O1	C3	H7	116.512
C2	O1	C3	107.728	C2	C4	C5	106.118
C2	C4	H8	126.309	C2	C6	H10	109.946
C2	C6	H11	110.791	C2	C6	H12	110.791
C3	C5	C6	73.531	C3	C5	H9	126.602
C4	C2	C6	133.235	C4	C5	H9	127.819
C5	C3	H7	132.907	C5	C4	H8	127.573
H10	C6	H11	108.673	H10	C6	H12	108.673
H11	C6	H12	107.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.806
2	C	0.885
3	C	-0.860
4	C	-0.827
5	C	-0.779
6	C	-0.760
7	H	0.969
8	H	0.631
9	H	0.581
10	H	0.302
11	H	0.332
12	H	0.332

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

	x	y	z	Total
	-0.517	0.386	0.000	0.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.593	-0.383	0.000
y	-0.383	-30.613	0.000
z	0.000	0.000	-38.461

Traceless
	x	y	z
x	-0.056	-0.383	0.000
y	-0.383	5.914	0.000
z	0.000	0.000	-5.858

Polar
3z²-r²	-11.715
x²-y²	-3.980
xy	-0.383
xz	0.000
yz	0.000

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

	x	y	z
x	9.061	0.332	0.000
y	0.332	10.493	0.000
z	0.000	0.000	6.359

<r²> (average value of r²) Å²

<r²>	139.002
(<r²>)^1/2	11.790

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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