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

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-268.685937
Energy at 298.15K	-268.692542
HF Energy	-267.695160
Nuclear repulsion energy	222.811154

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 MP2/6-31G(2df,p)

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'	3338	3153	0.11
2	A'	3318	3134	0.12
3	A'	3307	3124	1.70
4	A'	3215	3036	5.13
5	A'	3104	2931	16.39
6	A'	1638	1547	8.02
7	A'	1541	1455	8.53
8	A'	1517	1432	13.83
9	A'	1433	1353	4.03
10	A'	1422	1343	1.29
11	A'	1297	1225	26.09
12	A'	1260	1190	1.95
13	A'	1210	1142	19.37
14	A'	1125	1063	1.94
15	A'	1052	993	21.29
16	A'	997	942	2.26
17	A'	947	895	12.56
18	A'	895	846	3.06
19	A'	663	627	1.18
20	A'	330	312	1.61
21	A"	3183	3006	7.39
22	A"	1502	1418	6.28
23	A"	1070	1011	1.56
24	A"	827	781	0.14
25	A"	794	750	29.76
26	A"	737	696	33.54
27	A"	639	603	2.93
28	A"	611	577	2.79
29	A"	241	228	4.33
30	A"	121	115	0.07

Unscaled Zero Point Vibrational Energy (zpe) 21666.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 20464.0 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 MP2/6-31G(2df,p)

A	B	C
0.29377	0.11887	0.08598

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.036	-0.240	0.000
C2	0.000	0.644	0.000
C3	0.500	-1.488	0.000
C4	-1.187	-0.035	0.000
C5	-0.863	-1.424	0.000
C6	0.360	2.084	0.000
H7	1.210	-2.297	0.000
H8	-2.168	0.412	0.000
H9	-1.540	-2.261	0.000
H10	-0.547	2.687	0.000
H11	0.948	2.346	0.882
H12	0.948	2.346	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3616	1.3579	2.2328	2.2376	2.4197	2.0649	3.2699	3.2749	3.3274	2.7333	2.7333
C2	1.3616		2.1892	1.3676	2.2405	1.4843	3.1801	2.1808	3.2883	2.1151	2.1387	2.1387
C3	1.3579	2.1892		2.2268	1.3642	3.5740	1.0765	3.2754	2.1824	4.3038	3.9590	3.9590
C4	2.2328	1.3676	2.2268		1.4268	2.6235	3.2961	1.0778	2.2545	2.7959	3.3174	3.3174
C5	2.2376	2.2405	1.3642	1.4268		3.7148	2.2485	2.2528	1.0774	4.1230	4.2741	4.2741
C6	2.4197	1.4843	3.5740	2.6235	3.7148		4.4626	3.0314	4.7426	1.0896	1.0920	1.0920
H7	2.0649	3.1801	1.0765	3.2961	2.2485	4.4626		4.3300	2.7502	5.2847	4.7334	4.7334
H8	3.2699	2.1808	3.2754	1.0778	2.2528	3.0314	4.3300		2.7459	2.7936	3.7724	3.7724
H9	3.2749	3.2883	2.1824	2.2545	1.0774	4.7426	2.7502	2.7459		5.0470	5.3101	5.3101
H10	3.3274	2.1151	4.3038	2.7959	4.1230	1.0896	5.2847	2.7936	5.0470		1.7693	1.7693
H11	2.7333	2.1387	3.9590	3.3174	4.2741	1.0920	4.7334	3.7724	5.3101	1.7693		1.7644
H12	2.7333	2.1387	3.9590	3.3174	4.2741	1.0920	4.7334	3.7724	5.3101	1.7693	1.7644

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.796		O1	C2	C6	116.415
O1	C3	C5	110.572		O1	C3	H7	115.546
C2	O1	C3	107.221		C2	C4	C5	106.583
C2	C4	H8	125.787		C2	C6	H10	109.566
C2	C6	H11	111.314		C2	C6	H12	111.314
C3	C5	C6	73.449		C3	C5	H9	126.326
C4	C2	C6	133.789		C4	C5	H9	127.847
C5	C3	H7	133.882		C5	C4	H8	127.630
H10	C6	H11	108.385		H10	C6	H12	108.385
H11	C6	H12	107.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability