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

Vibrational Frequencies calculated at MP3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-268.509648
Energy at 298.15K	-268.516247
HF Energy	-267.666693
Nuclear repulsion energy	222.337262

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 MP3/6-31G*

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'	3345	3140	1.57
2	A'	3317	3114	0.83
3	A'	3305	3103	4.20
4	A'	3201	3005	10.66
5	A'	3106	2915	18.99
6	A'	1714	1609	10.46
7	A'	1614	1515	20.58
8	A'	1556	1460	7.64
9	A'	1480	1389	6.27
10	A'	1463	1373	0.62
11	A'	1322	1241	28.53
12	A'	1285	1206	2.10
13	A'	1221	1146	23.46
14	A'	1153	1083	8.15
15	A'	1069	1004	16.96
16	A'	1025	962	1.40
17	A'	966	906	21.84
18	A'	915	859	3.37
19	A'	673	631	1.28
20	A'	340	319	2.08
21	A"	3173	2978	13.10
22	A"	1534	1439	7.03
23	A"	1095	1028	1.62
24	A"	803	754	8.03
25	A"	777	729	22.03
26	A"	738	692	38.66
27	A"	625	587	11.22
28	A"	583	547	0.87
29	A"	242	227	5.33
30	A"	128	121	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21884.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20540.4 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 MP3/6-31G*

A	B	C
0.29382	0.11812	0.08560

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.037	-0.247	0.000
C2	0.000	0.646	0.000
C3	0.488	-1.498	0.000
C4	-1.185	-0.021	0.000
C5	-0.866	-1.424	0.000
C6	0.371	2.088	0.000
H7	1.190	-2.318	0.000
H8	-2.169	0.426	0.000
H9	-1.556	-2.256	0.000
H10	-0.535	2.699	0.000
H11	0.963	2.343	0.885
H12	0.963	2.343	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3687	1.3661	2.2339	2.2380	2.4291	2.0763	3.2768	3.2806	3.3400	2.7379	2.7379
C2	1.3687		2.1985	1.3597	2.2439	1.4897	3.1935	2.1805	3.2926	2.1224	2.1423	2.1423
C3	1.3661	2.1985		2.2318	1.3562	3.5885	1.0791	3.2810	2.1805	4.3204	3.9697	3.9697
C4	2.2339	1.3597	2.2318		1.4392	2.6211	3.3039	1.0812	2.2655	2.7970	3.3139	3.3139
C5	2.2380	2.2439	1.3562	1.4392		3.7242	2.2416	2.2634	1.0807	4.1371	4.2798	4.2798
C6	2.4291	1.4897	3.5885	2.6211	3.7242		4.4820	3.0357	4.7525	1.0925	1.0947	1.0947
H7	2.0763	3.1935	1.0791	3.3039	2.2416	4.4820		4.3375	2.7469	5.3056	4.7492	4.7492
H8	3.2768	2.1805	3.2810	1.0812	2.2634	3.0357	4.3375		2.7511	2.7998	3.7770	3.7770
H9	3.2806	3.2926	2.1805	2.2655	1.0807	4.7525	2.7469	2.7511		5.0594	5.3173	5.3173
H10	3.3400	2.1224	4.3204	2.7970	4.1371	1.0925	5.3056	2.7998	5.0594		1.7759	1.7759
H11	2.7379	2.1423	3.9697	3.3139	4.2798	1.0947	4.7492	3.7770	5.3173	1.7759		1.7701
H12	2.7379	2.1423	3.9697	3.3139	4.2798	1.0947	4.7492	3.7770	5.3173	1.7759	1.7701

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.922		O1	C2	C6	116.314
O1	C3	C5	110.595		O1	C3	H7	115.739
C2	O1	C3	107.011		C2	C4	C5	106.554
C2	C4	H8	126.213		C2	C6	H10	109.595
C2	C6	H11	111.057		C2	C6	H12	111.057
C3	C5	C6	73.720		C3	C5	H9	126.593
C4	C2	C6	133.764		C4	C5	H9	127.487
C5	C3	H7	133.666		C5	C4	H8	127.233
H10	C6	H11	108.576		H10	C6	H12	108.576
H11	C6	H12	107.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability