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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-268.561259
Energy at 298.15K	-268.567823
HF Energy	-267.676797
Nuclear repulsion energy	222.482059

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/6-31G**

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'	3371	3150	1.00
2	A'	3348	3128	0.62
3	A'	3336	3118	3.15
4	A'	3243	3031	9.58
5	A'	3132	2926	21.64
6	A'	1671	1561	6.37
7	A'	1574	1471	10.56
8	A'	1553	1451	13.16
9	A'	1467	1370	3.67
10	A'	1455	1360	1.00
11	A'	1312	1226	27.67
12	A'	1288	1203	0.92
13	A'	1215	1135	19.87
14	A'	1141	1066	2.59
15	A'	1072	1002	17.89
16	A'	1016	949	2.17
17	A'	952	890	16.66
18	A'	901	842	3.68
19	A'	667	623	1.38
20	A'	336	314	1.71
21	A"	3217	3006	12.92
22	A"	1534	1434	5.70
23	A"	1092	1020	1.02
24	A"	803	750	2.95
25	A"	786	734	25.82
26	A"	722	674	36.73
27	A"	625	584	7.41
28	A"	574	536	0.17
29	A"	237	221	4.41
30	A"	117	110	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21877.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 20442.7 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/6-31G**

A	B	C
0.29310	0.11847	0.08571

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.040	-0.244	0.000
C2	0.000	0.648	0.000
C3	0.494	-1.496	0.000
C4	-1.187	-0.031	0.000
C5	-0.867	-1.421	0.000
C6	0.366	2.086	0.000
H7	1.195	-2.311	0.000
H8	-2.166	0.415	0.000
H9	-1.550	-2.252	0.000
H10	-0.538	2.690	0.000
H11	0.952	2.344	0.881
H12	0.952	2.344	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3703	1.3657	2.2370	2.2411	2.4260	2.0726	3.2732	3.2772	3.3312	2.7354	2.7354
C2	1.3703		2.2004	1.3673	2.2433	1.4840	3.1911	2.1787	3.2882	2.1112	2.1349	2.1349
C3	1.3657	2.2004		2.2299	1.3637	3.5847	1.0744	3.2756	2.1798	4.3111	3.9664	3.9664
C4	2.2370	1.3673	2.2299		1.4261	2.6256	3.2968	1.0761	2.2503	2.7968	3.3151	3.3151
C5	2.2411	2.2433	1.3637	1.4261		3.7176	2.2458	2.2487	1.0756	4.1235	4.2731	4.2731
C6	2.4260	1.4840	3.5847	2.6256	3.7176		4.4747	3.0340	4.7424	1.0868	1.0887	1.0887
H7	2.0726	3.1911	1.0744	3.2968	2.2458	4.4747		4.3272	2.7455	5.2922	4.7439	4.7439
H8	3.2732	2.1787	3.2756	1.0761	2.2487	3.0340	4.3272		2.7367	2.7974	3.7708	3.7708
H9	3.2772	3.2882	2.1798	2.2503	1.0756	4.7424	2.7455	2.7367		5.0439	5.3063	5.3063
H10	3.3312	2.1112	4.3111	2.7968	4.1235	1.0868	5.2922	2.7974	5.0439		1.7648	1.7648
H11	2.7354	2.1349	3.9664	3.3151	4.2731	1.0887	4.7439	3.7708	5.3063	1.7648		1.7614
H12	2.7354	2.1349	3.9664	3.3151	4.2731	1.0887	4.7439	3.7708	5.3063	1.7648	1.7614

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.598		O1	C2	C6	116.351
O1	C3	C5	110.387		O1	C3	H7	115.775
C2	O1	C3	107.073		C2	C4	C5	106.831
C2	C4	H8	125.748		C2	C6	H10	109.444
C2	C6	H11	111.233		C2	C6	H12	111.233
C3	C5	C6	73.792		C3	C5	H9	126.254
C4	C2	C6	134.052		C4	C5	H9	127.634
C5	C3	H7	133.838		C5	C4	H8	127.422
H10	C6	H11	108.428		H10	C6	H12	108.428
H11	C6	H12	107.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability