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

Vibrational Frequencies calculated at MP2/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-266.741465
Energy at 298.15K	-266.747988
HF Energy	-266.172015
Nuclear repulsion energy	218.586660

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 MP2/3-21G

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'	3330	3179	0.51
2	A'	3296	3146	0.42
3	A'	3282	3133	2.19
4	A'	3170	3026	8.54
5	A'	3089	2949	13.73
6	A'	1619	1545	4.23
7	A'	1579	1507	9.40
8	A'	1498	1430	4.13
9	A'	1493	1425	14.08
10	A'	1401	1337	3.88
11	A'	1293	1234	10.09
12	A'	1223	1168	14.13
13	A'	1176	1123	12.93
14	A'	1080	1031	15.81
15	A'	1051	1003	2.68
16	A'	1006	960	2.93
17	A'	917	876	1.34
18	A'	891	851	21.87
19	A'	647	617	1.91
20	A'	328	313	2.28
21	A"	3152	3009	12.22
22	A"	1579	1507	6.74
23	A"	1134	1083	3.31
24	A"	810	774	4.97
25	A"	780	745	17.61
26	A"	731	698	61.51
27	A"	620	592	6.27
28	A"	606	579	4.17
29	A"	233	223	7.09
30	A"	105	100	0.13

Unscaled Zero Point Vibrational Energy (zpe) 21559.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 20578.2 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 MP2/3-21G

A	B	C
0.28380	0.11419	0.08270

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.076	-0.258	0.000
C2	0.000	0.668	0.000
C3	0.484	-1.547	0.000
C4	-1.192	-0.015	0.000
C5	-0.883	-1.435	0.000
C6	0.364	2.124	0.000
H7	1.172	-2.375	0.000
H8	-2.177	0.429	0.000
H9	-1.590	-2.250	0.000
H10	-0.554	2.720	0.000
H11	0.951	2.380	0.888
H12	0.951	2.380	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4201	1.4184	2.2814	2.2856	2.4861	2.1191	3.3246	3.3285	3.3952	2.7867	2.7867
C2	1.4201		2.2675	1.3739	2.2810	1.5001	3.2613	2.1897	3.3233	2.1252	2.1503	2.1503
C3	1.4184	2.2675		2.2708	1.3717	3.6726	1.0766	3.3139	2.1905	4.3915	4.0534	4.0534
C4	2.2814	1.3739	2.2708		1.4532	2.6446	3.3406	1.0798	2.2701	2.8084	3.3342	3.3342
C5	2.2856	2.2810	1.3717	1.4532		3.7706	2.2600	2.2685	1.0791	4.1680	4.3251	4.3251
C6	2.4861	1.5001	3.6726	2.6446	3.7706		4.5708	3.0538	4.7901	1.0944	1.0953	1.0953
H7	2.1191	3.2613	1.0766	3.3406	2.2600	4.5708		4.3674	2.7655	5.3796	4.8427	4.8427
H8	3.3246	2.1897	3.3139	1.0798	2.2685	3.0538	4.3674		2.7417	2.8077	3.7917	3.7917
H9	3.3285	3.3233	2.1905	2.2701	1.0791	4.7901	2.7655	2.7417		5.0767	5.3557	5.3557
H10	3.3952	2.1252	4.3915	2.8084	4.1680	1.0944	5.3796	2.8077	5.0767		1.7800	1.7800
H11	2.7867	2.1503	4.0534	3.3342	4.3251	1.0953	4.8427	3.7917	5.3557	1.7800		1.7769
H12	2.7867	2.1503	4.0534	3.3342	4.3251	1.0953	4.8427	3.7917	5.3557	1.7800	1.7769

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.466		O1	C2	C6	116.689
O1	C3	C5	109.995		O1	C3	H7	115.599
C2	O1	C3	106.037		C2	C4	C5	107.540
C2	C4	H8	125.929		C2	C6	H10	108.991
C2	C6	H11	110.925		C2	C6	H12	110.925
C3	C5	C6	75.379		C3	C5	H9	126.285
C4	C2	C6	133.845		C4	C5	H9	126.752
C5	C3	H7	134.406		C5	C4	H8	126.530
H10	C6	H11	108.765		H10	C6	H12	108.765
H11	C6	H12	108.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability