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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-268.577501
Energy at 298.15K	-268.583988
HF Energy	-267.684101
Nuclear repulsion energy	222.151079

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/6-31+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'	3366	3162	0.46
2	A'	3340	3137	0.24
3	A'	3328	3126	3.32
4	A'	3233	3036	9.65
5	A'	3121	2931	24.59
6	A'	1656	1555	6.84
7	A'	1559	1464	13.85
8	A'	1540	1446	16.09
9	A'	1457	1369	4.06
10	A'	1441	1353	1.74
11	A'	1298	1219	28.68
12	A'	1280	1202	0.95
13	A'	1203	1130	25.62
14	A'	1131	1063	2.55
15	A'	1065	1000	19.60
16	A'	1010	948	4.22
17	A'	945	887	18.61
18	A'	898	843	3.63
19	A'	664	624	0.96
20	A'	338	318	2.03
21	A"	3206	3011	10.52
22	A"	1515	1423	7.44
23	A"	1077	1012	0.11
24	A"	786	738	11.73
25	A"	765	718	30.04
26	A"	712	668	60.53
27	A"	605	568	8.06
28	A"	549	516	0.00
29	A"	222	208	5.91
30	A"	113	107	0.30

Unscaled Zero Point Vibrational Energy (zpe) 21711.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20391.3 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/6-31+G**

A	B	C
0.29244	0.11807	0.08545

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.040	-0.244	0.000
C2	0.000	0.651	0.000
C3	0.495	-1.500	0.000
C4	-1.188	-0.030	0.000
C5	-0.869	-1.423	0.000
C6	0.368	2.089	0.000
H7	1.197	-2.314	0.000
H8	-2.169	0.416	0.000
H9	-1.552	-2.255	0.000
H10	-0.537	2.693	0.000
H11	0.954	2.345	0.882
H12	0.954	2.345	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3724	1.3689	2.2387	2.2433	2.4285	2.0759	3.2758	3.2803	3.3336	2.7366	2.7366
C2	1.3724		2.2076	1.3699	2.2485	1.4845	3.1980	2.1812	3.2943	2.1110	2.1344	2.1344
C3	1.3689	2.2076		2.2351	1.3664	3.5917	1.0749	3.2814	2.1819	4.3181	3.9713	3.9713
C4	2.2387	1.3699	2.2351		1.4286	2.6296	3.3027	1.0769	2.2539	2.7999	3.3177	3.3177
C5	2.2433	2.2485	1.3664	1.4286		3.7234	2.2502	2.2517	1.0765	4.1288	4.2770	4.2770
C6	2.4285	1.4845	3.5917	2.6296	3.7234		4.4810	3.0385	4.7493	1.0875	1.0893	1.0893
H7	2.0759	3.1980	1.0749	3.3027	2.2502	4.4810		4.3339	2.7498	5.2988	4.7480	4.7480
H8	3.2758	2.1812	3.2814	1.0769	2.2517	3.0385	4.3339		2.7410	2.8010	3.7743	3.7743
H9	3.2803	3.2943	2.1819	2.2539	1.0765	4.7493	2.7498	2.7410		5.0505	5.3114	5.3114
H10	3.3336	2.1110	4.3181	2.7999	4.1288	1.0875	5.2988	2.8010	5.0505		1.7666	1.7666
H11	2.7366	2.1344	3.9713	3.3177	4.2770	1.0893	4.7480	3.7743	5.3114	1.7666		1.7643
H12	2.7366	2.1344	3.9713	3.3177	4.2770	1.0893	4.7480	3.7743	5.3114	1.7666	1.7643

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.442		O1	C2	C6	116.381
O1	C3	C5	110.201		O1	C3	H7	115.786
C2	O1	C3	107.280		C2	C4	C5	106.904
C2	C4	H8	125.685		C2	C6	H10	109.357
C2	C6	H11	111.125		C2	C6	H12	111.125
C3	C5	C6	73.849		C3	C5	H9	126.139
C4	C2	C6	134.177		C4	C5	H9	127.687
C5	C3	H7	134.013		C5	C4	H8	127.411
H10	C6	H11	108.495		H10	C6	H12	108.495
H11	C6	H12	108.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability