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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-268.699087
Energy at 298.15K	-268.705598
HF Energy	-267.719653
Nuclear repulsion energy	222.424901

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3317	3142	1.18
2	A'	3293	3119	0.60
3	A'	3281	3108	3.45
4	A'	3190	3021	9.89
5	A'	3082	2919	22.52
6	A'	1643	1556	9.28
7	A'	1547	1465	7.40
8	A'	1527	1446	18.49
9	A'	1451	1374	6.28
10	A'	1432	1356	1.10
11	A'	1298	1230	26.11
12	A'	1268	1200	2.92
13	A'	1206	1143	25.88
14	A'	1127	1068	1.81
15	A'	1056	1000	22.13
16	A'	1004	951	3.44
17	A'	951	901	15.33
18	A'	900	853	2.88
19	A'	665	630	1.14
20	A'	335	317	1.89
21	A"	3158	2991	12.97
22	A"	1511	1431	10.35
23	A"	1070	1013	0.82
24	A"	773	732	15.46
25	A"	759	719	26.19
26	A"	705	667	44.80
27	A"	625	592	11.60
28	A"	569	539	0.15
29	A"	232	220	5.68
30	A"	114	108	0.16

Unscaled Zero Point Vibrational Energy (zpe) 21544.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20404.7 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 MP2=FULL/6-311G*

A	B	C
0.29273	0.11847	0.08569

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.038	-0.238	0.000
C2	0.000	0.645	0.000
C3	0.505	-1.489	0.000
C4	-1.189	-0.037	0.000
C5	-0.861	-1.428	0.000
C6	0.355	2.088	0.000
H7	1.216	-2.301	0.000
H8	-2.174	0.407	0.000
H9	-1.540	-2.268	0.000
H10	-0.554	2.691	0.000
H11	0.943	2.350	0.884
H12	0.943	2.350	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3634	1.3602	2.2363	2.2412	2.4247	2.0700	3.2770	3.2818	3.3344	2.7362	2.7362
C2	1.3634		2.1935	1.3705	2.2451	1.4859	3.1871	2.1874	3.2958	2.1198	2.1389	2.1389
C3	1.3602	2.1935		2.2312	1.3669	3.5807	1.0791	3.2825	2.1881	4.3127	3.9637	3.9637
C4	2.2363	1.3705	2.2312		1.4296	2.6264	3.3030	1.0809	2.2593	2.8010	3.3196	3.3196
C5	2.2412	2.2451	1.3669	1.4296		3.7206	2.2529	2.2570	1.0805	4.1310	4.2786	4.2786
C6	2.4247	1.4859	3.5807	2.6264	3.7206		4.4725	3.0369	4.7510	1.0908	1.0932	1.0932
H7	2.0700	3.1871	1.0791	3.3030	2.2529	4.4725		4.3393	2.7565	5.2965	4.7413	4.7413
H8	3.2770	2.1874	3.2825	1.0809	2.2570	3.0369	4.3393		2.7500	2.8006	3.7778	3.7778
H9	3.2818	3.2958	2.1881	2.2593	1.0805	4.7510	2.7565	2.7500		5.0570	5.3173	5.3173
H10	3.3344	2.1198	4.3127	2.8010	4.1310	1.0908	5.2965	2.8006	5.0570		1.7715	1.7715
H11	2.7362	2.1389	3.9637	3.3196	4.2786	1.0932	4.7413	3.7778	5.3173	1.7715		1.7672
H12	2.7362	2.1389	3.9637	3.3196	4.2786	1.0932	4.7413	3.7778	5.3173	1.7715	1.7672

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.767		O1	C2	C6	116.573
O1	C3	C5	110.537		O1	C3	H7	115.635
C2	O1	C3	107.290		C2	C4	C5	106.578
C2	C4	H8	125.913		C2	C6	H10	109.756
C2	C6	H11	111.148		C2	C6	H12	111.148
C3	C5	C6	73.493		C3	C5	H9	126.379
C4	C2	C6	133.659		C4	C5	H9	127.794
C5	C3	H7	133.827		C5	C4	H8	127.509
H10	C6	H11	108.417		H10	C6	H12	108.417
H11	C6	H12	107.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability