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	-266.747973
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	3168	0.51
2	A'	3296	3135	0.42
3	A'	3282	3122	2.19
4	A'	3170	3016	8.54
5	A'	3089	2939	13.73
6	A'	1619	1540	4.23
7	A'	1579	1502	9.40
8	A'	1498	1425	4.13
9	A'	1493	1420	14.08
10	A'	1401	1333	3.88
11	A'	1293	1230	10.09
12	A'	1223	1164	14.13
13	A'	1176	1119	12.93
14	A'	1080	1028	15.81
15	A'	1051	1000	2.68
16	A'	1006	957	2.93
17	A'	917	873	1.34
18	A'	891	848	21.87
19	A'	647	615	1.91
20	A'	328	312	2.28
21	A"	3152	2999	12.22
22	A"	1579	1502	6.74
23	A"	1134	1079	3.31
24	A"	810	771	4.97
25	A"	780	742	17.61
26	A"	731	695	61.51
27	A"	620	590	6.27
28	A"	606	577	4.17
29	A"	233	222	7.09
30	A"	105	100	0.13

Unscaled Zero Point Vibrational Energy (zpe) 21559.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 20509.2 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