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 MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-268.603049
Energy at 298.15K	-268.609648
HF Energy	-267.685414
Nuclear repulsion energy	222.530651

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3155	0.97
2	A	3359	3129	0.61
3	A	3347	3118	4.46
4	A	3235	3014	12.60
5	A	3206	2987	12.97
6	A	3133	2919	24.52
7	A	1707	1590	9.52
8	A	1608	1498	27.35
9	A	1552	1446	7.38
10	A	1525	1421	6.68
11	A	1478	1377	6.95
12	A	1461	1361	1.13
13	A	1318	1228	26.88
14	A	1287	1199	3.33
15	A	1216	1133	26.10
16	A	1150	1071	8.09
17	A	1088	1013	0.13
18	A	1067	994	15.79
19	A	1024	954	3.38
20	A	964	898	23.95
21	A	915	852	3.37
22	A	817	761	5.51
23	A	781	727	27.78
24	A	742	692	62.29
25	A	672	626	0.88
26	A	612	570	9.79
27	A	571	532	0.58
28	A	342	319	2.07
29	A	232	216	6.43
30	A	126	117	0.28

Unscaled Zero Point Vibrational Energy (zpe) 21959.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20457.4 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 MP3=FULL/6-31+G**

A	B	C
0.29441	0.11822	0.08569

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.070	-1.062	-0.002
C2	0.635	0.107	-0.004
C3	-1.392	-0.736	0.001
C4	-0.221	1.167	-0.002
C5	-1.553	0.614	0.002
C6	2.124	-0.012	0.003
H7	-2.081	-1.559	0.002
H8	0.051	2.207	-0.002
H9	-2.484	1.151	0.004
H10	2.405	-1.051	-0.148
H11	2.565	0.583	-0.794
H12	2.545	0.322	0.949

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3648	1.3625	2.2345	2.2384	2.4319	2.0723	3.2716	3.2753	2.4788	3.2050	3.1076
C2	1.3648		2.1957	1.3630	2.2460	1.4939	3.1867	2.1802	3.2892	2.1200	2.1389	2.1454
C3	1.3625	2.1957		2.2349	1.3599	3.5903	1.0735	3.2785	2.1801	3.8134	4.2464	4.1860
C4	2.2345	1.3630	2.2349		1.4420	2.6254	3.3009	1.0751	2.2628	3.4409	2.9548	3.0449
C5	2.2384	2.2460	1.3599	1.4420		3.7301	2.2372	2.2608	1.0747	4.2967	4.1942	4.2161
C6	2.4319	1.4939	3.5903	2.6254	3.7301		4.4809	3.0373	4.7528	1.0865	1.0877	1.0886
H7	2.0723	3.1867	1.0735	3.3009	2.2372	4.4809		4.3287	2.7405	4.5174	5.1778	5.0833
H8	3.2716	2.1802	3.2785	1.0751	2.2608	3.0373	4.3287		2.7464	4.0224	3.0960	3.2677
H9	3.2753	3.2892	2.1801	2.2628	1.0747	4.7528	2.7405	2.7464		5.3642	5.1430	5.1837
H10	2.4788	2.1200	3.8134	3.4409	4.2967	1.0865	4.5174	4.0224	5.3642		1.7641	1.7635
H11	3.2050	2.1389	4.2464	2.9548	4.1942	1.0877	5.1778	3.0960	5.1430	1.7641		1.7627
H12	3.1076	2.1454	4.1860	3.0449	4.2161	1.0886	5.0833	3.2677	5.1837	1.7635	1.7627

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	110.001	O1	C2	C6	116.500
O1	C3	C5	110.615	O1	C3	H7	116.069
C2	O1	C3	107.242	C2	C4	C5	106.366
C2	C4	H8	126.404	C2	C6	H10	109.473
C2	C6	H11	110.912	C2	C6	H12	111.385
C3	C5	C6	73.551	C3	C5	H9	126.741
C4	C2	C6	133.497	C4	C5	H9	127.483
C5	C3	H7	133.316	C5	C4	H8	127.231
H10	C6	H11	108.460	H10	C6	H12	108.346
H11	C6	H12	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-268.603048
Energy at 298.15K	-268.609647
HF Energy	-267.685416
Nuclear repulsion energy	222.547693

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3156	0.95
2	A'	3359	3129	0.61
3	A'	3347	3118	4.50
4	A'	3235	3014	12.60
5	A'	3133	2919	24.54
6	A'	1707	1590	9.55
7	A'	1608	1498	27.31
8	A'	1552	1446	7.32
9	A'	1478	1377	7.07
10	A'	1462	1362	1.06
11	A'	1319	1228	26.97
12	A'	1288	1200	3.17
13	A'	1216	1133	26.06
14	A'	1150	1072	7.96
15	A'	1067	994	15.98
16	A'	1024	954	3.36
17	A'	964	898	23.93
18	A'	915	852	3.37
19	A'	672	626	0.88
20	A'	342	318	2.07
21	A"	3207	2987	12.97
22	A"	1525	1421	6.67
23	A"	1088	1013	0.13
24	A"	816	761	5.63
25	A"	781	727	27.65
26	A"	742	691	62.22
27	A"	612	570	9.84
28	A"	571	532	0.58
29	A"	231	216	6.43
30	A"	126	117	0.28

Unscaled Zero Point Vibrational Energy (zpe) 21961.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20458.9 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 MP3=FULL/6-31+G**

A	B	C
0.29441	0.11825	0.08571

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.037	-0.242	0.000
C2	0.000	0.644	0.000
C3	0.496	-1.494	0.000
C4	-1.187	-0.024	0.000
C5	-0.862	-1.430	0.000
C6	0.363	2.088	0.000
H7	1.194	-2.309	0.000
H8	-2.167	0.418	0.000
H9	-1.544	-2.260	0.000
H10	-0.541	2.691	0.000
H11	0.950	2.342	0.881
H12	0.950	2.342	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3646	1.3636	2.2355	2.2399	2.4264	2.0730	3.2721	3.2766	3.3310	2.7316	2.7316
C2	1.3646		2.1948	1.3623	2.2460	1.4890	3.1858	2.1792	3.2891	2.1171	2.1356	2.1356
C3	1.3636	2.1948		2.2349	1.3593	3.5846	1.0736	3.2786	2.1795	4.3113	3.9616	3.9616
C4	2.2355	1.3623	2.2349		1.4434	2.6199	3.3009	1.0750	2.2644	2.7905	3.3076	3.3076
C5	2.2399	2.2460	1.3593	1.4434		3.7253	2.2362	2.2627	1.0746	4.1333	4.2761	4.2761
C6	2.4264	1.4890	3.5846	2.6199	3.7253		4.4756	3.0318	4.7480	1.0863	1.0888	1.0888
H7	2.0730	3.1858	1.0736	3.3009	2.2362	4.4756		4.3289	2.7392	5.2928	4.7402	4.7402
H8	3.2721	2.1792	3.2786	1.0750	2.2627	3.0318	4.3289		2.7493	2.7947	3.7677	3.7677
H9	3.2766	3.2891	2.1795	2.2644	1.0746	4.7480	2.7392	2.7493		5.0513	5.3079	5.3079
H10	3.3310	2.1171	4.3113	2.7905	4.1333	1.0863	5.2928	2.7947	5.0513		1.7668	1.7668
H11	2.7316	2.1356	3.9616	3.3076	4.2761	1.0888	4.7402	3.7677	5.3079	1.7668		1.7624
H12	2.7316	2.1356	3.9616	3.3076	4.2761	1.0888	4.7402	3.7677	5.3079	1.7668	1.7624

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	110.127	O1	C2	C6	116.416
O1	C3	C5	110.698	O1	C3	H7	116.038
C2	O1	C3	107.123	C2	C4	C5	106.320
C2	C4	H8	126.377	C2	C6	H10	109.589
C2	C6	H11	110.924	C2	C6	H12	110.924
C3	C5	C6	73.504	C3	C5	H9	126.750
C4	C2	C6	133.457	C4	C5	H9	127.518
C5	C3	H7	133.264	C5	C4	H8	127.303
H10	C6	H11	108.640	H10	C6	H12	108.640
H11	C6	H12	108.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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