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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-268.898259
Energy at 298.15K	-268.905011
HF Energy	-267.763459
Nuclear repulsion energy	223.685052

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/cc-pVTZ

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'	3335	3167	0.23
2	A'	3316	3148	0.45
3	A'	3304	3137	2.04
4	A'	3187	3026	6.78
5	A'	3093	2937	20.93
6	A'	1649	1565	9.29
7	A'	1548	1469	13.31
8	A'	1519	1442	12.04
9	A'	1436	1363	4.67
10	A'	1423	1351	0.91
11	A'	1297	1232	25.01
12	A'	1273	1208	1.52
13	A'	1207	1146	22.17
14	A'	1129	1072	2.06
15	A'	1055	1001	21.77
16	A'	999	948	2.16
17	A'	949	901	15.08
18	A'	902	856	3.45
19	A'	668	634	0.99
20	A'	338	321	1.69
21	A"	3156	2997	9.03
22	A"	1501	1425	7.23
23	A"	1077	1022	1.16
24	A"	887	842	0.64
25	A"	832	790	24.45
26	A"	754	716	52.93
27	A"	657	624	1.06
28	A"	628	596	5.69
29	A"	250	238	5.32
30	A"	146	138	0.14

Unscaled Zero Point Vibrational Energy (zpe) 21755.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20655.0 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=FULL/cc-pVTZ

A	B	C
0.29634	0.11977	0.08666

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.035	-0.237	0.000
C2	0.000	0.644	0.000
C3	0.502	-1.484	0.000
C4	-1.179	-0.036	0.000
C5	-0.855	-1.419	0.000
C6	0.348	2.077	0.000
H7	1.202	-2.294	0.000
H8	-2.155	0.405	0.000
H9	-1.527	-2.252	0.000
H10	-0.560	2.669	0.000
H11	0.930	2.340	0.879
H12	0.930	2.340	-0.879

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3590	1.3566	2.2234	2.2290	2.4139	2.0638	3.2541	3.2597	3.3152	2.7249	2.7249
C2	1.3590		2.1864	1.3609	2.2325	1.4751	3.1738	2.1680	3.2735	2.1018	2.1249	2.1249
C3	1.3566	2.1864		2.2192	1.3584	3.5648	1.0699	3.2605	2.1696	4.2875	3.9475	3.9475
C4	2.2234	1.3609	2.2192		1.4206	2.6070	3.2813	1.0709	2.2431	2.7754	3.2963	3.2963
C5	2.2290	2.2325	1.3584	1.4206		3.6970	2.2348	2.2401	1.0706	4.0990	4.2529	4.2529
C6	2.4139	1.4751	3.5648	2.6070	3.6970		4.4536	3.0099	4.7176	1.0838	1.0861	1.0861
H7	2.0638	3.1738	1.0699	3.2813	2.2348	4.4536		4.3072	2.7292	5.2667	4.7246	4.7246
H8	3.2541	2.1680	3.2605	1.0709	2.2401	3.0099	4.3072		2.7302	2.7698	3.7459	3.7459
H9	3.2597	3.2735	2.1696	2.2431	1.0706	4.7176	2.7292	2.7302		5.0156	5.2817	5.2817
H10	3.3152	2.1018	4.2875	2.7754	4.0990	1.0838	5.2667	2.7698	5.0156		1.7603	1.7603
H11	2.7249	2.1249	3.9475	3.2963	4.2529	1.0861	4.7246	3.7459	5.2817	1.7603		1.7572
H12	2.7249	2.1249	3.9475	3.2963	4.2529	1.0861	4.7246	3.7459	5.2817	1.7603	1.7572

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.664		O1	C2	C6	116.737
O1	C3	C5	110.372		O1	C3	H7	116.033
C2	O1	C3	107.245		C2	C4	C5	106.749
C2	C4	H8	125.720		C2	C6	H10	109.490
C2	C6	H11	111.214		C2	C6	H12	111.214
C3	C5	C6	73.781		C3	C5	H9	126.153
C4	C2	C6	133.599		C4	C5	H9	127.878
C5	C3	H7	133.595		C5	C4	H8	127.531
H10	C6	H11	108.425		H10	C6	H12	108.425
H11	C6	H12	107.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability