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

Vibrational Frequencies calculated at MP2/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-268.532787
Energy at 298.15K	-268.539329
HF Energy	-267.676478
Nuclear repulsion energy	222.229595

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 MP2/6-31G**

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'	3369	3155	1.03
2	A'	3345	3133	0.66
3	A'	3334	3122	3.20
4	A'	3239	3033	9.80
5	A'	3129	2930	21.83
6	A'	1668	1562	6.23
7	A'	1572	1472	10.39
8	A'	1551	1452	13.18
9	A'	1464	1371	3.59
10	A'	1452	1360	1.05
11	A'	1308	1225	27.60
12	A'	1285	1204	0.91
13	A'	1213	1136	19.91
14	A'	1139	1067	2.68
15	A'	1070	1002	17.79
16	A'	1014	950	2.18
17	A'	950	890	16.73
18	A'	899	842	3.68
19	A'	665	623	1.41
20	A'	336	314	1.71
21	A"	3213	3009	13.18
22	A"	1532	1434	5.58
23	A"	1090	1021	0.93
24	A"	797	746	3.69
25	A"	780	731	25.88
26	A"	716	671	35.76
27	A"	621	581	7.75
28	A"	568	532	0.08
29	A"	235	220	4.37
30	A"	117	109	0.16

Unscaled Zero Point Vibrational Energy (zpe) 21834.3 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 20447.8 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 MP2/6-31G**

A	B	C
0.29248	0.11818	0.08551

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.041	-0.245	0.000
C2	0.000	0.649	0.000
C3	0.494	-1.498	0.000
C4	-1.188	-0.030	0.000
C5	-0.869	-1.422	0.000
C6	0.368	2.089	0.000
H7	1.195	-2.314	0.000
H8	-2.168	0.416	0.000
H9	-1.553	-2.253	0.000
H10	-0.537	2.693	0.000
H11	0.955	2.346	0.882
H12	0.955	2.346	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3721	1.3673	2.2394	2.2435	2.4286	2.0746	3.2766	3.2805	3.3349	2.7382	2.7382
C2	1.3721		2.2033	1.3688	2.2460	1.4858	3.1947	2.1808	3.2918	2.1134	2.1373	2.1373
C3	1.3673	2.2033		2.2325	1.3651	3.5889	1.0754	3.2791	2.1818	4.3162	3.9707	3.9707
C4	2.2394	1.3688	2.2325		1.4277	2.6291	3.3003	1.0770	2.2527	2.8006	3.3191	3.3191
C5	2.2435	2.2460	1.3651	1.4277		3.7221	2.2482	2.2510	1.0766	4.1287	4.2779	4.2779
C6	2.4286	1.4858	3.5889	2.6291	3.7221		4.4794	3.0380	4.7479	1.0879	1.0898	1.0898
H7	2.0746	3.1947	1.0754	3.3003	2.2482	4.4794		4.3316	2.7482	5.2980	4.7486	4.7486
H8	3.2766	2.1808	3.2791	1.0770	2.2510	3.0380	4.3316		2.7396	2.8014	3.7754	3.7754
H9	3.2805	3.2918	2.1818	2.2527	1.0766	4.7479	2.7482	2.7396		5.0501	5.3122	5.3122
H10	3.3349	2.1134	4.3162	2.8006	4.1287	1.0879	5.2980	2.8014	5.0501		1.7667	1.7667
H11	2.7382	2.1373	3.9707	3.3191	4.2779	1.0898	4.7486	3.7754	5.3122	1.7667		1.7633
H12	2.7382	2.1373	3.9707	3.3191	4.2779	1.0898	4.7486	3.7754	5.3122	1.7667	1.7633

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.577		O1	C2	C6	116.324
O1	C3	C5	110.380		O1	C3	H7	115.761
C2	O1	C3	107.082		C2	C4	C5	106.844
C2	C4	H8	125.737		C2	C6	H10	109.430
C2	C6	H11	111.230		C2	C6	H12	111.230
C3	C5	C6	73.788		C3	C5	H9	126.240
C4	C2	C6	134.099		C4	C5	H9	127.643
C5	C3	H7	133.858		C5	C4	H8	127.420
H10	C6	H11	108.433		H10	C6	H12	108.433
H11	C6	H12	107.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability