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	-268.523143
Energy at 298.15K	-268.529717
HF Energy	-267.665883
Nuclear repulsion energy	221.852364

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'	3312	3154	2.08
2	A'	3283	3126	1.61
3	A'	3271	3115	5.02
4	A'	3162	3012	12.72
5	A'	3070	2924	22.46
6	A'	1701	1620	12.23
7	A'	1605	1529	17.56
8	A'	1545	1472	6.97
9	A'	1468	1398	3.96
10	A'	1447	1378	1.21
11	A'	1296	1235	21.67
12	A'	1273	1212	3.35
13	A'	1205	1148	19.17
14	A'	1136	1081	9.52
15	A'	1061	1011	15.84
16	A'	1016	968	1.80
17	A'	950	905	21.82
18	A'	905	862	3.48
19	A'	666	634	1.37
20	A'	337	321	2.02
21	A"	3136	2986	15.62
22	A"	1524	1451	6.44
23	A"	1090	1038	1.42
24	A"	806	768	5.35
25	A"	781	743	22.64
26	A"	736	701	39.03
27	A"	620	590	10.25
28	A"	585	557	1.22
29	A"	241	229	5.24
30	A"	129	123	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21678.3 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20644.2 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
0.29248	0.11768	0.08526

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	0.648	0.000
C3	0.482	-1.504	0.000
C4	-1.187	-0.017	0.000
C5	-0.872	-1.424	0.000
C6	0.379	2.090	0.000
H7	1.184	-2.327	0.000
H8	-2.173	0.433	0.000
H9	-1.568	-2.254	0.000
H10	-0.525	2.708	0.000
H11	0.973	2.342	0.887
H12	0.973	2.342	-0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3747	1.3722	2.2400	2.2441	2.4323	2.0816	3.2855	3.2894	3.3475	2.7405	2.7405
C2	1.3747		2.2051	1.3605	2.2479	1.4910	3.2018	2.1834	3.2985	2.1263	2.1454	2.1454
C3	1.3722	2.2051		2.2358	1.3568	3.5954	1.0815	3.2868	2.1834	4.3310	3.9769	3.9769
C4	2.2400	1.3605	2.2358		1.4421	2.6248	3.3104	1.0836	2.2696	2.8041	3.3190	3.3190
C5	2.2441	2.2479	1.3568	1.4421		3.7299	2.2454	2.2676	1.0833	4.1468	4.2863	4.2863
C6	2.4323	1.4910	3.5954	2.6248	3.7299		4.4899	3.0421	4.7603	1.0951	1.0972	1.0972
H7	2.0816	3.2018	1.0815	3.3104	2.2454	4.4899		4.3459	2.7527	5.3175	4.7569	4.7569
H8	3.2855	2.1834	3.2868	1.0836	2.2676	3.0421	4.3459		2.7547	2.8088	3.7850	3.7850
H9	3.2894	3.2985	2.1834	2.2696	1.0833	4.7603	2.7527	2.7547		5.0707	5.3260	5.3260
H10	3.3475	2.1263	4.3310	2.8041	4.1468	1.0951	5.3175	2.8088	5.0707		1.7796	1.7796
H11	2.7405	2.1454	3.9769	3.3190	4.2863	1.0972	4.7569	3.7850	5.3260	1.7796		1.7740
H12	2.7405	2.1454	3.9769	3.3190	4.2863	1.0972	4.7569	3.7850	5.3260	1.7796	1.7740

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.958		O1	C2	C6	116.093
O1	C3	C5	110.633		O1	C3	H7	115.565
C2	O1	C3	106.794		C2	C4	C5	106.623
C2	C4	H8	126.218		C2	C6	H10	109.663
C2	C6	H11	111.067		C2	C6	H12	111.067
C3	C5	C6	73.783		C3	C5	H9	126.601
C4	C2	C6	133.949		C4	C5	H9	127.407
C5	C3	H7	133.802		C5	C4	H8	127.159
H10	C6	H11	108.537		H10	C6	H12	108.537
H11	C6	H12	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability