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

Vibrational Frequencies calculated at QCISD/TZVP

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

Geometric Data calculated at QCISD/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-268.687274
Energy at 298.15K
HF Energy	-267.753973
Nuclear repulsion energy	222.498488

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/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'	3325	3176	1.03
2	A'	3298	3150	0.75
3	A'	3286	3139	4.65
4	A'	3160	3019	13.99
5	A'	3068	2931	25.94
6	A'	1678	1603	11.89
7	A'	1586	1515	22.06
8	A'	1525	1457	6.75
9	A'	1452	1387	4.12
10	A'	1433	1369	1.91
11	A'	1286	1229	15.30
12	A'	1261	1204	9.28
13	A'	1198	1145	22.13
14	A'	1127	1077	10.86
15	A'	1049	1002	13.61
16	A'	1010	964	4.86
17	A'	950	907	23.18
18	A'	909	868	2.66
19	A'	664	634	0.87
20	A'	340	324	1.79
21	A"	3132	2992	15.70
22	A"	1489	1422	6.70
23	A"	1067	1019	0.02
24	A"	745	712	29.88
25	A"	698	667	40.96
26	A"	682	652	3.00
27	A"	572	546	16.01
28	A"	230	220	6.74
29	A"	132	126	0.17
30	A"	260i	248i	0.71

Unscaled Zero Point Vibrational Energy (zpe) 21044.6 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 20103.9 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/TZVP

A	B	C
0.29441	0.11824	0.08571

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.039	-0.247	0.000
C2	0.000	0.645	0.000
C3	0.487	-1.498	0.000
C4	-1.183	-0.019	0.000
C5	-0.864	-1.425	0.000
C6	0.367	2.088	0.000
H7	1.185	-2.317	0.000
H8	-2.163	0.429	0.000
H9	-1.551	-2.254	0.000
H10	-0.538	2.695	0.000
H11	0.956	2.341	0.885
H12	0.956	2.341	-0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3695	1.3675	2.2335	2.2375	2.4297	2.0745	3.2724	3.2764	3.3382	2.7371	2.7371
C2	1.3695		2.1979	1.3564	2.2425	1.4888	3.1899	2.1736	3.2878	2.1193	2.1387	2.1387
C3	1.3675	2.1979		2.2309	1.3528	3.5881	1.0756	3.2765	2.1735	4.3167	3.9683	3.9683
C4	2.2335	1.3564	2.2309		1.4413	2.6155	3.2994	1.0775	2.2652	2.7892	3.3056	3.3056
C5	2.2375	2.2425	1.3528	1.4413		3.7218	2.2348	2.2632	1.0772	4.1321	4.2750	4.2750
C6	2.4297	1.4888	3.5881	2.6155	3.7218		4.4797	3.0255	4.7467	1.0902	1.0924	1.0924
H7	2.0745	3.1899	1.0756	3.2994	2.2348	4.4797		4.3297	2.7368	5.2995	4.7470	4.7470
H8	3.2724	2.1736	3.2765	1.0775	2.2632	3.0255	4.3297		2.7517	2.7881	3.7637	3.7637
H9	3.2764	3.2878	2.1735	2.2652	1.0772	4.7467	2.7368	2.7517		5.0513	5.3089	5.3089
H10	3.3382	2.1193	4.3167	2.7892	4.1321	1.0902	5.2995	2.7881	5.0513		1.7718	1.7718
H11	2.7371	2.1387	3.9683	3.3056	4.2750	1.0924	4.7470	3.7637	5.3089	1.7718		1.7696
H12	2.7371	2.1387	3.9683	3.3056	4.2750	1.0924	4.7470	3.7637	5.3089	1.7718	1.7696

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.040		O1	C2	C6	116.373
O1	C3	C5	110.679		O1	C3	H7	115.720
C2	O1	C3	106.845		C2	C4	C5	106.520
C2	C4	H8	126.140		C2	C6	H10	109.549
C2	C6	H11	110.975		C2	C6	H12	110.975
C3	C5	C6	73.813		C3	C5	H9	126.507
C4	C2	C6	133.587		C4	C5	H9	127.577
C5	C3	H7	133.601		C5	C4	H8	127.340
H10	C6	H11	108.539		H10	C6	H12	108.539
H11	C6	H12	108.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability