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

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-268.364446
Energy at 298.15K	-268.371260
HF Energy	-267.668295
Nuclear repulsion energy	223.754625

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 CID/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'	3422	3161	1.61
2	A'	3391	3132	0.94
3	A'	3379	3121	5.24
4	A'	3268	3019	12.42
5	A'	3172	2930	22.52
6	A'	1768	1633	14.10
7	A'	1666	1539	22.89
8	A'	1593	1471	6.46
9	A'	1523	1407	6.28
10	A'	1505	1390	0.76
11	A'	1353	1249	22.60
12	A'	1320	1220	3.33
13	A'	1254	1158	23.16
14	A'	1189	1098	9.32
15	A'	1095	1011	16.97
16	A'	1055	974	1.84
17	A'	997	921	23.36
18	A'	942	870	3.76
19	A'	689	636	1.39
20	A'	349	323	2.18
21	A"	3239	2992	15.16
22	A"	1572	1452	6.66
23	A"	1131	1045	1.92
24	A"	895	827	0.28
25	A"	849	784	20.57
26	A"	798	737	50.83
27	A"	663	612	7.08
28	A"	630	582	4.90
29	A"	256	236	5.80
30	A"	138	128	0.16

Unscaled Zero Point Vibrational Energy (zpe) 22548.8 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 20828.4 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 CID/6-31G*

A	B	C
0.29854	0.11932	0.08662

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.027	-0.247	0.000
C2	0.000	0.640	0.000
C3	0.485	-1.489	0.000
C4	-1.177	-0.020	0.000
C5	-0.858	-1.419	0.000
C6	0.368	2.079	0.000
H7	1.183	-2.304	0.000
H8	-2.156	0.425	0.000
H9	-1.544	-2.246	0.000
H10	-0.531	2.689	0.000
H11	0.958	2.331	0.880
H12	0.958	2.331	-0.880

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3569	1.3551	2.2153	2.2194	2.4169	2.0636	3.2525	3.2566	3.3233	2.7246	2.7246
C2	1.3569		2.1838	1.3493	2.2304	1.4850	3.1733	2.1663	3.2732	2.1164	2.1332	2.1332
C3	1.3551	2.1838		2.2182	1.3451	3.5697	1.0730	3.2614	2.1657	4.2998	3.9483	3.9483
C4	2.2153	1.3493	2.2182		1.4345	2.6062	3.2842	1.0751	2.2562	2.7851	3.2952	3.2952
C5	2.2194	2.2304	1.3451	1.4345		3.7062	2.2246	2.2542	1.0747	4.1207	4.2581	4.2581
C6	2.4169	1.4850	3.5697	2.6062	3.7062		4.4582	3.0177	4.7287	1.0864	1.0888	1.0888
H7	2.0636	3.1733	1.0730	3.2842	2.2246	4.4582		4.3119	2.7271	5.2792	4.7235	4.7235
H8	3.2525	2.1663	3.2614	1.0751	2.2542	3.0177	4.3119		2.7400	2.7873	3.7553	3.7553
H9	3.2566	3.2732	2.1657	2.2562	1.0747	4.7287	2.7271	2.7400		5.0382	5.2898	5.2898
H10	3.3233	2.1164	4.2998	2.7851	4.1207	1.0864	5.2792	2.7873	5.0382		1.7657	1.7657
H11	2.7246	2.1332	3.9483	3.2952	4.2581	1.0888	4.7235	3.7553	5.2898	1.7657		1.7598
H12	2.7246	2.1332	3.9483	3.2952	4.2581	1.0888	4.7235	3.7553	5.2898	1.7657	1.7598

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.890		O1	C2	C6	116.454
O1	C3	C5	110.555		O1	C3	H7	115.909
C2	O1	C3	107.264		C2	C4	C5	106.451
C2	C4	H8	126.276		C2	C6	H10	109.815
C2	C6	H11	111.022		C2	C6	H12	111.022
C3	C5	C6	73.675		C3	C5	H9	126.651
C4	C2	C6	133.656		C4	C5	H9	127.509
C5	C3	H7	133.536		C5	C4	H8	127.273
H10	C6	H11	108.534		H10	C6	H12	108.534
H11	C6	H12	107.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability