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/6-31G*

	hartrees
Energy at 0K	-268.536585
Energy at 298.15K	-268.543205
HF Energy	-267.666935
Nuclear repulsion energy	222.545451

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3139	1.56
2	A	3319	3114	0.81
3	A	3307	3103	4.15
4	A	3202	3005	10.52
5	A	3174	2978	12.97
6	A	3106	2915	18.91
7	A	1717	1611	10.61
8	A	1616	1517	20.72
9	A	1556	1460	7.55
10	A	1534	1440	7.11
11	A	1482	1390	6.47
12	A	1464	1374	0.55
13	A	1325	1243	28.68
14	A	1287	1208	2.04
15	A	1223	1148	23.57
16	A	1155	1084	7.97
17	A	1097	1029	1.74
18	A	1070	1004	17.04
19	A	1026	963	1.38
20	A	968	908	21.77
21	A	917	861	3.38
22	A	810	760	6.71
23	A	784	735	22.13
24	A	743	697	40.15
25	A	674	632	1.25
26	A	629	591	10.42
27	A	589	552	1.22
28	A	341	320	2.07
29	A	244	229	5.37
30	A	129	121	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21916.6 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 20564.4 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/6-31G*

A	B	C
0.29437	0.11835	0.08577

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.069	-1.063	-0.002
C2	0.633	0.107	-0.004
C3	-1.390	-0.735	0.001
C4	-0.222	1.166	-0.002
C5	-1.551	0.613	0.002
C6	2.122	-0.011	0.003
H7	-2.081	-1.564	0.002
H8	0.049	2.213	-0.001
H9	-2.487	1.154	0.004
H10	2.404	-1.056	-0.146
H11	2.566	0.585	-0.799
H12	2.547	0.328	0.953

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3639	1.3613	2.2344	2.2379	2.4303	2.0738	3.2781	3.2813	2.4771	3.2086	3.1124
C2	1.3639		2.1905	1.3612	2.2420	1.4942	3.1869	2.1855	3.2912	2.1238	2.1448	2.1515
C3	1.3613	2.1905		2.2308	1.3576	3.5857	1.0798	3.2803	2.1848	3.8104	4.2466	4.1871
C4	2.2344	1.3612	2.2308		1.4397	2.6234	3.3031	1.0816	2.2652	3.4432	2.9577	3.0468
C5	2.2379	2.2420	1.3576	1.4397		3.7263	2.2410	2.2632	1.0811	4.2959	4.1950	4.2170
C6	2.4303	1.4942	3.5857	2.6234	3.7263		4.4809	3.0404	4.7547	1.0922	1.0937	1.0946
H7	2.0738	3.1869	1.0798	3.3031	2.2410	4.4809		4.3367	2.7489	4.5163	5.1827	5.0892
H8	3.2781	2.1855	3.2803	1.0816	2.2632	3.0404	4.3367		2.7488	4.0313	3.1016	3.2717
H9	3.2813	3.2912	2.1848	2.2652	1.0811	4.7547	2.7489	2.7488		5.3698	5.1486	5.1893
H10	2.4771	2.1238	3.8104	3.4432	4.2959	1.0922	4.5163	4.0313	5.3698		1.7736	1.7728
H11	3.2086	2.1448	4.2466	2.9577	4.1950	1.0937	5.1827	3.1016	5.1486	1.7736		1.7710
H12	3.1124	2.1515	4.1871	3.0468	4.2170	1.0946	5.0892	3.2717	5.1893	1.7728	1.7710

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	110.153	O1	C2	C6	116.413
O1	C3	C5	110.793	O1	C3	H7	115.841
C2	O1	C3	106.990	C2	C4	C5	106.319
C2	C4	H8	126.557	C2	C6	H10	109.408
C2	C6	H11	111.000	C2	C6	H12	111.490
C3	C5	C6	73.514	C3	C5	H9	126.875
C4	C2	C6	133.431	C4	C5	H9	127.381
C5	C3	H7	133.366	C5	C4	H8	127.124
H10	C6	H11	108.464	H10	C6	H12	108.325
H11	C6	H12	108.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-268.536585
Energy at 298.15K	-268.543205
HF Energy	-267.666943
Nuclear repulsion energy	222.563558

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3140	1.53
2	A'	3319	3114	0.81
3	A'	3307	3103	4.19
4	A'	3202	3005	10.52
5	A'	3106	2915	18.93
6	A'	1717	1611	10.63
7	A'	1616	1517	20.70
8	A'	1557	1461	7.51
9	A'	1482	1390	6.58
10	A'	1465	1374	0.52
11	A'	1325	1244	28.72
12	A'	1288	1208	1.94
13	A'	1223	1148	23.51
14	A'	1155	1084	7.85
15	A'	1071	1005	17.21
16	A'	1026	963	1.38
17	A'	968	908	21.73
18	A'	917	861	3.38
19	A'	674	632	1.25
20	A'	341	320	2.07
21	A"	3173	2978	12.99
22	A"	1534	1440	7.10
23	A"	1097	1029	1.73
24	A"	810	760	6.80
25	A"	784	735	22.05
26	A"	742	697	40.09
27	A"	629	591	10.46
28	A"	589	552	1.21
29	A"	244	229	5.37
30	A"	130	122	0.16

Unscaled Zero Point Vibrational Energy (zpe) 21918.6 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 20566.3 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 MP3=FULL/6-31G*

A	B	C
0.29441	0.11837	0.08578

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.039	-0.242	0.000
C2	0.000	0.642	0.000
C3	0.494	-1.491	0.000
C4	-1.186	-0.024	0.000
C5	-0.861	-1.428	0.000
C6	0.363	2.087	0.000
H7	1.198	-2.310	0.000
H8	-2.173	0.418	0.000
H9	-1.550	-2.262	0.000
H10	-0.546	2.693	0.000
H11	0.954	2.343	0.885
H12	0.954	2.343	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3638	1.3624	2.2354	2.2395	2.4249	2.0745	3.2787	3.2828	3.3353	2.7337	2.7337
C2	1.3638		2.1895	1.3604	2.2420	1.4895	3.1861	2.1844	3.2912	2.1222	2.1416	2.1416
C3	1.3624	2.1895		2.2307	1.3569	3.5802	1.0799	3.2803	2.1843	4.3112	3.9616	3.9616
C4	2.2354	1.3604	2.2307		1.4411	2.6180	3.3031	1.0814	2.2668	2.7912	3.3114	3.3114
C5	2.2395	2.2420	1.3569	1.4411		3.7217	2.2400	2.2651	1.0810	4.1328	4.2776	4.2776
C6	2.4249	1.4895	3.5802	2.6180	3.7217		4.4758	3.0351	4.7501	1.0922	1.0947	1.0947
H7	2.0745	3.1861	1.0799	3.3031	2.2400	4.4758		4.3369	2.7478	5.2984	4.7432	4.7432
H8	3.2787	2.1844	3.2803	1.0814	2.2651	3.0351	4.3369		2.7516	2.7962	3.7765	3.7765
H9	3.2828	3.2912	2.1843	2.2668	1.0810	4.7501	2.7478	2.7516		5.0549	5.3152	5.3152
H10	3.3353	2.1222	4.3112	2.7912	4.1328	1.0922	5.2984	2.7962	5.0549		1.7762	1.7762
H11	2.7337	2.1416	3.9616	3.3114	4.2776	1.0947	4.7432	3.7765	5.3152	1.7762		1.7702
H12	2.7337	2.1416	3.9616	3.3114	4.2776	1.0947	4.7432	3.7765	5.3152	1.7762	1.7702

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	110.281	O1	C2	C6	116.321
O1	C3	C5	110.882	O1	C3	H7	115.808
C2	O1	C3	106.862	C2	C4	C5	106.277
C2	C4	H8	126.529	C2	C6	H10	109.615
C2	C6	H11	111.008	C2	C6	H12	111.008
C3	C5	C6	73.466	C3	C5	H9	126.891
C4	C2	C6	133.398	C4	C5	H9	127.411
C5	C3	H7	133.310	C5	C4	H8	127.193
H10	C6	H11	108.619	H10	C6	H12	108.619
H11	C6	H12	107.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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