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

Vibrational Frequencies calculated at CID/3-21G*

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

Geometric Data calculated at CID/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-266.677956
Energy at 298.15K	-266.684710
HF Energy	-266.176293
Nuclear repulsion energy	220.595064

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 CID/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'	3395	3159	0.63
2	A'	3359	3125	0.30
3	A'	3345	3113	3.70
4	A'	3216	2993	9.41
5	A'	3137	2919	14.73
6	A'	1702	1584	11.49
7	A'	1619	1506	1.98
8	A'	1588	1478	25.90
9	A'	1530	1424	3.37
10	A'	1456	1355	1.62
11	A'	1334	1241	10.66
12	A'	1262	1175	16.28
13	A'	1218	1133	10.18
14	A'	1132	1054	18.88
15	A'	1069	994	1.69
16	A'	1043	971	3.84
17	A'	956	890	2.83
18	A'	941	875	30.15
19	A'	669	622	1.84
20	A'	337	313	2.70
21	A"	3191	2969	12.53
22	A"	1599	1488	7.01
23	A"	1162	1082	5.26
24	A"	917	854	0.58
25	A"	865	805	15.40
26	A"	798	742	68.33
27	A"	659	613	3.37
28	A"	632	588	10.09
29	A"	250	233	8.58
30	A"	120	112	0.16

Unscaled Zero Point Vibrational Energy (zpe) 22250.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 20704.0 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 CID/3-21G*

A	B	C
0.29128	0.11572	0.08412

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.055	-0.258	0.000
C2	0.000	0.660	0.000
C3	0.478	-1.534	0.000
C4	-1.179	-0.007	0.000
C5	-0.870	-1.429	0.000
C6	0.365	2.110	0.000
H7	1.161	-2.360	0.000
H8	-2.159	0.434	0.000
H9	-1.576	-2.238	0.000
H10	-0.542	2.714	0.000
H11	0.955	2.358	0.884
H12	0.955	2.358	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3989	1.3999	2.2487	2.2531	2.4668	2.1038	3.2880	3.2928	3.3741	2.7635	2.7635
C2	1.3989		2.2452	1.3548	2.2625	1.4953	3.2349	2.1709	3.2986	2.1241	2.1393	2.1393
C3	1.3999	2.2452		2.2536	1.3524	3.6454	1.0713	3.2903	2.1716	4.3684	4.0193	4.0193
C4	2.2487	1.3548	2.2536		1.4549	2.6204	3.3183	1.0743	2.2659	2.7945	3.3059	3.3059
C5	2.2531	2.2625	1.3524	1.4549		3.7479	2.2341	2.2649	1.0739	4.1555	4.2953	4.2953
C6	2.4668	1.4953	3.6454	2.6204	3.7479		4.5397	3.0301	4.7614	1.0896	1.0914	1.0914
H7	2.1038	3.2349	1.0713	3.3183	2.2341	4.5397		4.3386	2.7395	5.3514	4.8041	4.8041
H8	3.2880	2.1709	3.2903	1.0743	2.2649	3.0301	4.3386		2.7344	2.7956	3.7657	3.7657
H9	3.2928	3.2986	2.1716	2.2659	1.0739	4.7614	2.7395	2.7344		5.0586	5.3205	5.3205
H10	3.3741	2.1241	4.3684	2.7945	4.1555	1.0896	5.3514	2.7956	5.0586		1.7742	1.7742
H11	2.7635	2.1393	4.0193	3.3059	4.2953	1.0914	4.8041	3.7657	5.3205	1.7742		1.7686
H12	2.7635	2.1393	4.0193	3.3059	4.2953	1.0914	4.8041	3.7657	5.3205	1.7742	1.7686

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.483		O1	C2	C6	116.892
O1	C3	C5	109.884		O1	C3	H7	116.081
C2	O1	C3	106.685		C2	C4	C5	107.215
C2	C4	H8	126.297		C2	C6	H10	109.526
C2	C6	H11	110.629		C2	C6	H12	110.629
C3	C5	C6	75.217		C3	C5	H9	126.642
C4	C2	C6	133.625		C4	C5	H9	126.625
C5	C3	H7	134.035		C5	C4	H8	126.488
H10	C6	H11	108.883		H10	C6	H12	108.883
H11	C6	H12	108.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability