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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-268.548206
Energy at 298.15K	-268.554661
HF Energy	-267.683763
Nuclear repulsion energy	221.913048

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 MP2/6-31+G**

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'	3364	3164	0.47
2	A'	3337	3139	0.27
3	A'	3325	3128	3.37
4	A'	3228	3037	9.87
5	A'	3119	2933	24.82
6	A'	1653	1555	6.75
7	A'	1557	1464	13.75
8	A'	1538	1447	16.00
9	A'	1455	1369	3.97
10	A'	1439	1353	1.74
11	A'	1294	1217	28.54
12	A'	1278	1202	0.97
13	A'	1201	1130	25.63
14	A'	1130	1062	2.61
15	A'	1064	1000	19.61
16	A'	1008	948	4.23
17	A'	943	887	18.72
18	A'	896	843	3.63
19	A'	663	623	0.98
20	A'	337	317	2.03
21	A"	3202	3012	10.72
22	A"	1513	1423	7.31
23	A"	1075	1011	0.08
24	A"	779	733	13.92
25	A"	758	713	29.59
26	A"	705	663	58.63
27	A"	600	565	8.36
28	A"	542	510	0.01
29	A"	217	204	5.78
30	A"	110	104	0.33

Unscaled Zero Point Vibrational Energy (zpe) 21664.8 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 20377.9 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 MP2/6-31+G**

A	B	C
0.29180	0.11782	0.08526

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.041	-0.245	0.000
C2	0.000	0.652	0.000
C3	0.495	-1.502	0.000
C4	-1.190	-0.030	0.000
C5	-0.871	-1.424	0.000
C6	0.369	2.091	0.000
H7	1.197	-2.317	0.000
H8	-2.170	0.418	0.000
H9	-1.555	-2.256	0.000
H10	-0.536	2.696	0.000
H11	0.956	2.347	0.883
H12	0.956	2.347	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3743	1.3705	2.2413	2.2457	2.4312	2.0777	3.2793	3.2835	3.3372	2.7394	2.7394
C2	1.3743		2.2102	1.3713	2.2507	1.4861	3.2013	2.1831	3.2975	2.1130	2.1366	2.1366
C3	1.3705	2.2102		2.2374	1.3677	3.5957	1.0758	3.2847	2.1838	4.3227	3.9755	3.9755
C4	2.2413	1.3713	2.2374		1.4299	2.6326	3.3060	1.0779	2.2560	2.8030	3.3213	3.3213
C5	2.2457	2.2507	1.3677	1.4299		3.7273	2.2526	2.2538	1.0774	4.1330	4.2813	4.2813
C6	2.4312	1.4861	3.5957	2.6326	3.7273		4.4855	3.0418	4.7542	1.0887	1.0904	1.0904
H7	2.0777	3.2013	1.0758	3.3060	2.2526	4.4855		4.3381	2.7525	5.3041	4.7526	4.7526
H8	3.2793	2.1831	3.2847	1.0779	2.2538	3.0418	4.3381		2.7437	2.8040	3.7782	3.7782
H9	3.2835	3.2975	2.1838	2.2560	1.0774	4.7542	2.7525	2.7437		5.0556	5.3166	5.3166
H10	3.3372	2.1130	4.3227	2.8030	4.1330	1.0887	5.3041	2.8040	5.0556		1.7685	1.7685
H11	2.7394	2.1366	3.9755	3.3213	4.2813	1.0904	4.7526	3.7782	5.3166	1.7685		1.7664
H12	2.7394	2.1366	3.9755	3.3213	4.2813	1.0904	4.7526	3.7782	5.3166	1.7685	1.7664

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.436		O1	C2	C6	116.358
O1	C3	C5	110.198		O1	C3	H7	115.755
C2	O1	C3	107.263		C2	C4	C5	106.912
C2	C4	H8	125.667		C2	C6	H10	109.335
C2	C6	H11	111.120		C2	C6	H12	111.120
C3	C5	C6	73.859		C3	C5	H9	126.116
C4	C2	C6	134.206		C4	C5	H9	127.694
C5	C3	H7	134.047		C5	C4	H8	127.421
H10	C6	H11	108.503		H10	C6	H12	108.503
H11	C6	H12	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability