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

Vibrational Frequencies calculated at MP2/TZVP

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-268.651939
Energy at 298.15K
HF Energy	-267.753272
Nuclear repulsion energy	222.594252

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/TZVP

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'	3334	3160	0.37
2	A'	3309	3137	0.11
3	A'	3298	3126	2.87
4	A'	3191	3025	9.89
5	A'	3086	2926	23.68
6	A'	1638	1553	7.42
7	A'	1545	1464	13.80
8	A'	1519	1440	13.79
9	A'	1440	1365	4.16
10	A'	1425	1351	1.47
11	A'	1285	1218	27.79
12	A'	1267	1201	0.90
13	A'	1201	1139	26.98
14	A'	1125	1067	2.99
15	A'	1053	998	19.37
16	A'	1002	950	4.30
17	A'	946	897	17.66
18	A'	902	855	2.77
19	A'	663	629	0.83
20	A'	339	321	1.74
21	A"	3163	2998	11.60
22	A"	1481	1404	7.91
23	A"	1058	1003	0.01
24	A"	713	676	44.40
25	A"	678	643	14.78
26	A"	643	610	19.36
27	A"	559	530	15.58
28	A"	204	193	4.99
29	A"	115	109	0.27
30	A"	474i	450i	1.57

Unscaled Zero Point Vibrational Energy (zpe) 20854.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 19767.6 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/TZVP

A	B	C
0.29361	0.11856	0.08581

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.040	-0.241	0.000
C2	0.000	0.647	0.000
C3	0.499	-1.493	0.000
C4	-1.184	-0.033	0.000
C5	-0.861	-1.424	0.000
C6	0.355	2.087	0.000
H7	1.203	-2.307	0.000
H8	-2.166	0.412	0.000
H9	-1.540	-2.259	0.000
H10	-0.556	2.683	0.000
H11	0.939	2.350	0.884
H12	0.939	2.350	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3679	1.3639	2.2345	2.2386	2.4273	2.0718	3.2719	3.2757	3.3320	2.7396	2.7396
C2	1.3679		2.1976	1.3657	2.2422	1.4837	3.1892	2.1785	3.2888	2.1112	2.1359	2.1359
C3	1.3639	2.1976		2.2288	1.3617	3.5836	1.0756	3.2759	2.1785	4.3081	3.9679	3.9679
C4	2.2345	1.3657	2.2288		1.4278	2.6205	3.2969	1.0773	2.2542	2.7884	3.3115	3.3115
C5	2.2386	2.2422	1.3617	1.4278		3.7156	2.2447	2.2520	1.0769	4.1185	4.2728	4.2728
C6	2.4273	1.4837	3.5836	2.6205	3.7156		4.4751	3.0273	4.7418	1.0889	1.0908	1.0908
H7	2.0718	3.1892	1.0756	3.2969	2.2447	4.4751		4.3288	2.7437	5.2912	4.7471	4.7471
H8	3.2719	2.1785	3.2759	1.0773	2.2520	3.0273	4.3288		2.7429	2.7846	3.7649	3.7649
H9	3.2757	3.2888	2.1785	2.2542	1.0769	4.7418	2.7437	2.7429		5.0397	5.3073	5.3073
H10	3.3320	2.1112	4.3081	2.7884	4.1185	1.0889	5.2912	2.7846	5.0397		1.7678	1.7678
H11	2.7396	2.1359	3.9679	3.3115	4.2728	1.0908	4.7471	3.7649	5.3073	1.7678		1.7674
H12	2.7396	2.1359	3.9679	3.3115	4.2728	1.0908	4.7471	3.7649	5.3073	1.7678	1.7674

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.657		O1	C2	C6	116.626
O1	C3	C5	110.435		O1	C3	H7	115.764
C2	O1	C3	107.118		C2	C4	C5	106.747
C2	C4	H8	125.767		C2	C6	H10	109.340
C2	C6	H11	111.205		C2	C6	H12	111.205
C3	C5	C6	73.831		C3	C5	H9	126.193
C4	C2	C6	133.717		C4	C5	H9	127.763
C5	C3	H7	133.802		C5	C4	H8	127.486
H10	C6	H11	108.393		H10	C6	H12	108.393
H11	C6	H12	108.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability