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

Vibrational Frequencies calculated at CCD/3-21G

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

Geometric Data calculated at CCD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-266.772508
Energy at 298.15K	-266.779074
HF Energy	-266.173023
Nuclear repulsion energy	218.835841

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 CCD/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'	3292	3201	1.38
2	A'	3258	3168	0.89
3	A'	3245	3155	3.03
4	A'	3121	3035	10.38
5	A'	3045	2961	14.93
6	A'	1643	1597	5.74
7	A'	1577	1533	4.43
8	A'	1530	1488	19.85
9	A'	1486	1445	3.41
10	A'	1407	1368	2.40
11	A'	1297	1261	16.75
12	A'	1225	1191	16.98
13	A'	1181	1148	11.23
14	A'	1097	1067	19.84
15	A'	1034	1006	1.42
16	A'	1010	982	3.01
17	A'	923	898	1.46
18	A'	903	878	28.10
19	A'	647	629	1.82
20	A'	327	318	2.35
21	A"	3100	3014	14.00
22	A"	1560	1517	6.19
23	A"	1126	1094	3.87
24	A"	840	816	1.92
25	A"	800	778	15.36
26	A"	746	725	58.21
27	A"	621	604	4.61
28	A"	601	584	8.18
29	A"	236	229	7.65
30	A"	113	110	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21494.9 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 20899.5 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 CCD/3-21G

A	B	C
0.28562	0.11419	0.08286

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

Geometric Data calculated at CCD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.069	-0.261	0.000
C2	0.000	0.665	0.000
C3	0.479	-1.545	0.000
C4	-1.189	-0.006	0.000
C5	-0.881	-1.437	0.000
C6	0.369	2.123	0.000
H7	1.166	-2.378	0.000
H8	-2.176	0.439	0.000
H9	-1.593	-2.251	0.000
H10	-0.546	2.729	0.000
H11	0.961	2.374	0.891
H12	0.961	2.374	-0.891

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4142	1.4133	2.2730	2.2774	2.4844	2.1196	3.3197	3.3241	3.3979	2.7830	2.7830
C2	1.4142		2.2612	1.3656	2.2790	1.5041	3.2585	2.1876	3.3229	2.1349	2.1536	2.1536
C3	1.4133	2.2612		2.2699	1.3642	3.6696	1.0794	3.3145	2.1892	4.3949	4.0474	4.0474
C4	2.2730	1.3656	2.2699		1.4639	2.6386	3.3424	1.0823	2.2812	2.8096	3.3291	3.3291
C5	2.2774	2.2790	1.3642	1.4639		3.7732	2.2522	2.2798	1.0818	4.1793	4.3254	4.3254
C6	2.4844	1.5041	3.6696	2.6386	3.7732		4.5710	3.0518	4.7943	1.0975	1.0988	1.0988
H7	2.1196	3.2585	1.0794	3.3424	2.2522	4.5710		4.3705	2.7612	5.3860	4.8389	4.8389
H8	3.3197	2.1876	3.3145	1.0823	2.2798	3.0518	4.3705		2.7529	2.8106	3.7920	3.7920
H9	3.3241	3.3229	2.1892	2.2812	1.0818	4.7943	2.7612	2.7529		5.0890	5.3581	5.3581
H10	3.3979	2.1349	4.3949	2.8096	4.1793	1.0975	5.3860	2.8106	5.0890		1.7866	1.7866
H11	2.7830	2.1536	4.0474	3.3291	4.3254	1.0988	4.8389	3.7920	5.3581	1.7866		1.7820
H12	2.7830	2.1536	4.0474	3.3291	4.3254	1.0988	4.8389	3.7920	5.3581	1.7866	1.7820

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.691		O1	C2	C6	116.670
O1	C3	C5	110.144		O1	C3	H7	115.850
C2	O1	C3	106.204		C2	C4	C5	107.255
C2	C4	H8	126.283		C2	C6	H10	109.292
C2	C6	H11	110.696		C2	C6	H12	110.696
C3	C5	C6	75.186		C3	C5	H9	126.642
C4	C2	C6	133.639		C4	C5	H9	126.653
C5	C3	H7	134.006		C5	C4	H8	126.461
H10	C6	H11	108.875		H10	C6	H12	108.875
H11	C6	H12	108.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability