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

Vibrational Frequencies calculated at QCISD(T)/6-31G*

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

Geometric Data calculated at QCISD(T)/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-268.555310
Energy at 298.15K	-268.561778
HF Energy	-267.664650
Nuclear repulsion energy	221.293279

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(T)/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'	3289	3155
2	A'	3261	3128
3	A'	3249	3117
4	A'	3146	3018
5	A'	3053	2929
6	A'	1669	1601
7	A'	1575	1511
8	A'	1537	1474
9	A'	1456	1397
10	A'	1431	1373
11	A'	1279	1227
12	A'	1262	1210
13	A'	1192	1144
14	A'	1121	1075
15	A'	1053	1010
16	A'	1005	965
17	A'	938	899
18	A'	895	859
19	A'	659	632
20	A'	333	320
21	A"	3119	2992
22	A"	1517	1455
23	A"	1080	1036
24	A"	774	743
25	A"	755	724
26	A"	709	680
27	A"	606	581
28	A"	563	540
29	A"	235	225
30	A"	118	113

Unscaled Zero Point Vibrational Energy (zpe) 21438.9 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 20566.3 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(T)/6-31G*

A	B	C
0.29049	0.11722	0.08485

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

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.250	0.000
C2	0.000	0.650	0.000
C3	0.486	-1.507	0.000
C4	-1.192	-0.019	0.000
C5	-0.875	-1.427	0.000
C6	0.379	2.094	0.000
H7	1.189	-2.330	0.000
H8	-2.179	0.431	0.000
H9	-1.571	-2.259	0.000
H10	-0.527	2.712	0.000
H11	0.974	2.347	0.888
H12	0.974	2.347	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3788	1.3755	2.2477	2.2517	2.4367	2.0855	3.2947	3.2983	3.3527	2.7452	2.7452
C2	1.3788		2.2111	1.3668	2.2540	1.4927	3.2092	2.1902	3.3067	2.1276	2.1482	2.1482
C3	1.3755	2.2111		2.2416	1.3632	3.6025	1.0833	3.2948	2.1902	4.3382	3.9845	3.9845
C4	2.2477	1.3668	2.2416		1.4425	2.6331	3.3180	1.0855	2.2717	2.8106	3.3280	3.3280
C5	2.2517	2.2540	1.3632	1.4425		3.7377	2.2537	2.2696	1.0850	4.1530	4.2950	4.2950
C6	2.4367	1.4927	3.6025	2.6331	3.7377		4.4982	3.0513	4.7701	1.0965	1.0985	1.0985
H7	2.0855	3.2092	1.0833	3.3180	2.2537	4.4982		4.3556	2.7616	5.3262	4.7656	4.7656
H8	3.2947	2.1902	3.2948	1.0855	2.2696	3.0513	4.3556		2.7578	2.8161	3.7948	3.7948
H9	3.2983	3.3067	2.1902	2.2717	1.0850	4.7701	2.7616	2.7578		5.0792	5.3366	5.3366
H10	3.3527	2.1276	4.3382	2.8106	4.1530	1.0965	5.3262	2.8161	5.0792		1.7820	1.7820
H11	2.7452	2.1482	3.9845	3.3280	4.2950	1.0985	4.7656	3.7948	5.3366	1.7820		1.7767
H12	2.7452	2.1482	3.9845	3.3280	4.2950	1.0985	4.7656	3.7948	5.3366	1.7820	1.7767

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.901		O1	C2	C6	116.057
O1	C3	C5	110.608		O1	C3	H7	115.520
C2	O1	C3	106.790		C2	C4	C5	106.676
C2	C4	H8	126.156		C2	C6	H10	109.567
C2	C6	H11	111.086		C2	C6	H12	111.086
C3	C5	C6	73.756		C3	C5	H9	126.547
C4	C2	C6	134.042		C4	C5	H9	127.429
C5	C3	H7	133.871		C5	C4	H8	127.168
H10	C6	H11	108.546		H10	C6	H12	108.546
H11	C6	H12	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability