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

Vibrational Frequencies calculated at QCISD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-268.571567
Energy at 298.15K	-268.578180
HF Energy	-267.677135
Nuclear repulsion energy	222.091373

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 QCISD/6-31G**

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'	3357	3160	2.34
2	A'	3331	3135	1.91
3	A'	3319	3124	5.27
4	A'	3208	3020	14.09
5	A'	3110	2927	24.92
6	A'	1706	1606	10.44
7	A'	1611	1517	18.54
8	A'	1554	1463	5.56
9	A'	1473	1386	3.84
10	A'	1455	1370	1.33
11	A'	1302	1226	17.88
12	A'	1279	1204	5.79
13	A'	1208	1137	16.54
14	A'	1138	1072	9.95
15	A'	1064	1002	13.82
16	A'	1019	960	2.17
17	A'	952	897	22.06
18	A'	905	852	3.49
19	A'	665	626	1.36
20	A'	336	317	1.75
21	A"	3181	2995	17.64
22	A"	1533	1443	4.74
23	A"	1095	1031	0.81
24	A"	826	778	2.26
25	A"	797	750	20.03
26	A"	746	702	38.67
27	A"	620	584	8.93
28	A"	585	551	1.09
29	A"	241	226	4.78
30	A"	128	121	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21871.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 20590.2 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 QCISD/6-31G**

A	B	C
0.29303	0.11786	0.08539

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.041	-0.250	0.000
C2	0.000	0.647	0.000
C3	0.483	-1.503	0.000
C4	-1.187	-0.017	0.000
C5	-0.871	-1.424	0.000
C6	0.377	2.089	0.000
H7	1.178	-2.323	0.000
H8	-2.166	0.432	0.000
H9	-1.562	-2.250	0.000
H10	-0.523	2.703	0.000
H11	0.968	2.339	0.883
H12	0.968	2.339	-0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3739	1.3715	2.2397	2.2437	2.4315	2.0781	3.2784	3.2824	3.3409	2.7362	2.7362
C2	1.3739		2.2037	1.3602	2.2468	1.4906	3.1958	2.1767	3.2916	2.1208	2.1396	2.1396
C3	1.3715	2.2037		2.2352	1.3568	3.5937	1.0755	3.2805	2.1772	4.3241	3.9717	3.9717
C4	2.2397	1.3602	2.2352		1.4415	2.6236	3.3035	1.0773	2.2643	2.7997	3.3126	3.3126
C5	2.2437	2.2468	1.3568	1.4415		3.7283	2.2385	2.2628	1.0769	4.1411	4.2802	4.2802
C6	2.4315	1.4906	3.5937	2.6236	3.7283		4.4849	3.0353	4.7530	1.0890	1.0910	1.0910
H7	2.0781	3.1958	1.0755	3.3035	2.2385	4.4849		4.3333	2.7411	5.3061	4.7499	4.7499
H8	3.2784	2.1767	3.2805	1.0773	2.2628	3.0353	4.3333		2.7496	2.8027	3.7730	3.7730
H9	3.2824	3.2916	2.1772	2.2643	1.0769	4.7530	2.7411	2.7496		5.0607	5.3141	5.3141
H10	3.3409	2.1208	4.3241	2.7997	4.1411	1.0890	5.3061	2.8027	5.0607		1.7700	1.7700
H11	2.7362	2.1396	3.9717	3.3126	4.2802	1.0910	4.7499	3.7730	5.3141	1.7700		1.7653
H12	2.7362	2.1396	3.9717	3.3126	4.2802	1.0910	4.7499	3.7730	5.3141	1.7700	1.7653

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.998		O1	C2	C6	116.111
O1	C3	C5	110.647		O1	C3	H7	115.735
C2	O1	C3	106.773		C2	C4	C5	106.597
C2	C4	H8	126.109		C2	C6	H10	109.626
C2	C6	H11	111.003		C2	C6	H12	111.003
C3	C5	C6	73.779		C3	C5	H9	126.531
C4	C2	C6	133.890		C4	C5	H9	127.485
C5	C3	H7	133.618		C5	C4	H8	127.294
H10	C6	H11	108.570		H10	C6	H12	108.570
H11	C6	H12	107.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability