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

Vibrational Frequencies calculated at MP2=FULL/3-21G*

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

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-266.751755
Energy at 298.15K	-266.758266
HF Energy	-266.172099
Nuclear repulsion energy	218.625816

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/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'	3331	3158	0.50
2	A'	3296	3125	0.41
3	A'	3283	3112	2.18
4	A'	3171	3006	8.48
5	A'	3089	2929	13.67
6	A'	1619	1534	4.26
7	A'	1579	1497	9.42
8	A'	1498	1420	4.08
9	A'	1493	1416	14.13
10	A'	1402	1329	3.88
11	A'	1293	1226	10.12
12	A'	1224	1160	14.17
13	A'	1177	1115	13.02
14	A'	1081	1025	15.78
15	A'	1051	997	2.69
16	A'	1007	954	2.88
17	A'	918	870	1.33
18	A'	892	845	21.84
19	A'	647	613	1.90
20	A'	328	311	2.28
21	A"	3153	2989	12.14
22	A"	1578	1496	6.77
23	A"	1134	1076	3.34
24	A"	811	769	4.87
25	A"	781	741	17.51
26	A"	732	694	61.77
27	A"	621	588	6.06
28	A"	606	575	4.27
29	A"	234	222	7.10
30	A"	105	99	0.12

Unscaled Zero Point Vibrational Energy (zpe) 21565.5 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 20444.1 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/3-21G*

A	B	C
0.28390	0.11423	0.08273

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

Geometric Data calculated at MP2=FULL/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	-1.546	0.000
C4	-1.192	-0.015	0.000
C5	-0.883	-1.434	0.000
C6	0.364	2.123	0.000
H7	1.172	-2.375	0.000
H8	-2.176	0.429	0.000
H9	-1.591	-2.249	0.000
H10	-0.553	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		1.4199	1.4180	2.2809	2.2852	2.4855	2.1188	3.3240	3.3280	3.3946	2.7861	2.7861
C2	1.4199		2.2671	1.3737	2.2807	1.4998	3.2608	2.1893	3.3229	2.1250	2.1499	2.1499
C3	1.4180	2.2671		2.2704	1.3716	3.6718	1.0765	3.3134	2.1903	4.3908	4.0525	4.0525
C4	2.2809	1.3737	2.2704		1.4530	2.6442	3.3401	1.0797	2.2697	2.8083	3.3338	3.3338
C5	2.2852	2.2807	1.3716	1.4530		3.7700	2.2597	2.2681	1.0790	4.1676	4.3244	4.3244
C6	2.4855	1.4998	3.6718	2.6442	3.7700		4.5699	3.0535	4.7894	1.0943	1.0951	1.0951
H7	2.1188	3.2608	1.0765	3.3401	2.2597	4.5699		4.3668	2.7652	5.3788	4.8417	4.8417
H8	3.3240	2.1893	3.3134	1.0797	2.2681	3.0535	4.3668		2.7413	2.8077	3.7913	3.7913
H9	3.3280	3.3229	2.1903	2.2697	1.0790	4.7894	2.7652	2.7413		5.0763	5.3549	5.3549
H10	3.3946	2.1250	4.3908	2.8083	4.1676	1.0943	5.3788	2.8077	5.0763		1.7797	1.7797
H11	2.7861	2.1499	4.0525	3.3338	4.3244	1.0951	4.8417	3.7913	5.3549	1.7797		1.7766
H12	2.7861	2.1499	4.0525	3.3338	4.3244	1.0951	4.8417	3.7913	5.3549	1.7797	1.7766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.459		O1	C2	C6	116.680
O1	C3	C5	109.995		O1	C3	H7	115.607
C2	O1	C3	106.045		C2	C4	C5	107.543
C2	C4	H8	125.926		C2	C6	H10	109.000
C2	C6	H11	110.930		C2	C6	H12	110.930
C3	C5	C6	75.369		C3	C5	H9	126.290
C4	C2	C6	133.861		C4	C5	H9	126.752
C5	C3	H7	134.398		C5	C4	H8	126.531
H10	C6	H11	108.758		H10	C6	H12	108.758
H11	C6	H12	108.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability