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

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-264.680959
Energy at 298.15K	-264.687284
HF Energy	-264.332026
Nuclear repulsion energy	217.716271

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/STO-3G

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'	3586	3188	8.69
2	A'	3569	3172	7.50
3	A'	3555	3160	0.27
4	A'	3552	3158	6.30
5	A'	3368	2994	2.35
6	A'	1742	1549	1.22
7	A'	1711	1521	1.76
8	A'	1638	1456	11.76
9	A'	1603	1425	8.89
10	A'	1536	1366	6.86
11	A'	1432	1273	19.86
12	A'	1341	1192	4.95
13	A'	1255	1116	7.36
14	A'	1187	1055	2.30
15	A'	1117	993	2.24
16	A'	1084	964	0.40
17	A'	987	877	4.44
18	A'	942	837	2.02
19	A'	687	611	1.94
20	A'	332	295	0.57
21	A"	3533	3141	0.94
22	A"	1710	1520	2.17
23	A"	1180	1049	1.76
24	A"	933	829	0.04
25	A"	880	782	3.33
26	A"	791	703	17.05
27	A"	647	575	0.09
28	A"	619	550	0.48
29	A"	251	224	1.50
30	A"	90	80	0.00

Unscaled Zero Point Vibrational Energy (zpe) 23429.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 20826.2 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/STO-3G

A	B	C
0.27994	0.11346	0.08200

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.084	-0.249	0.000
C2	0.000	0.651	0.000
C3	0.503	-1.525	0.000
C4	-1.205	-0.035	0.000
C5	-0.877	-1.452	0.000
C6	0.348	2.142	0.000
H7	1.203	-2.371	0.000
H8	-2.203	0.413	0.000
H9	-1.576	-2.294	0.000
H10	-0.583	2.733	0.000
H11	0.937	2.417	0.894
H12	0.937	2.417	-0.894

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4093	1.4021	2.2994	2.3009	2.5024	2.1250	3.3540	3.3554	3.4173	2.8159	2.8159
C2	1.4093		2.2333	1.3866	2.2780	1.5315	3.2525	2.2163	3.3401	2.1628	2.1900	2.1900
C3	1.4021	2.2333		2.2664	1.3823	3.6707	1.0980	3.3288	2.2165	4.3949	4.0653	4.0653
C4	2.2994	1.3866	2.2664		1.4536	2.6746	3.3547	1.0946	2.2891	2.8376	3.3765	3.3765
C5	2.3009	2.2780	1.3823	1.4536		3.7969	2.2746	2.2880	1.0945	4.1952	4.3652	4.3652
C6	2.5024	1.5315	3.6707	2.6746	3.7969		4.5936	3.0822	4.8356	1.1032	1.1054	1.1054
H7	2.1250	3.2525	1.0980	3.3547	2.2746	4.5936		4.3995	2.7800	5.4080	4.8778	4.8778
H8	3.3540	2.2163	3.3288	1.0946	2.2880	3.0822	4.3995		2.7790	2.8299	3.8311	3.8311
H9	3.3554	3.3401	2.2165	2.2891	1.0945	4.8356	2.7800	2.7790		5.1246	5.4136	5.4136
H10	3.4173	2.1628	4.3949	2.8376	4.1952	1.1032	5.4080	2.8299	5.1246		1.7921	1.7921
H11	2.8159	2.1900	4.0653	3.3765	4.3652	1.1054	4.8778	3.8311	5.4136	1.7921		1.7883
H12	2.8159	2.1900	4.0653	3.3765	4.3652	1.1054	4.8778	3.8311	5.4136	1.7921	1.7883

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.649		O1	C2	C6	116.561
O1	C3	C5	111.449		O1	C3	H7	115.883
C2	O1	C3	105.191		C2	C4	C5	106.633
C2	C4	H8	126.161		C2	C6	H10	109.270
C2	C6	H11	111.281		C2	C6	H12	111.281
C3	C5	C6	74.226		C3	C5	H9	126.602
C4	C2	C6	132.790		C4	C5	H9	127.320
C5	C3	H7	132.668		C5	C4	H8	127.206
H10	C6	H11	108.473		H10	C6	H12	108.473
H11	C6	H12	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability