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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-268.554359
Energy at 298.15K	-268.560832
HF Energy	-267.664751
Nuclear repulsion energy	221.347630

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 CCSD(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'	3290	3165
2	A'	3262	3138
3	A'	3250	3127
4	A'	3147	3028
5	A'	3054	2939
6	A'	1670	1607
7	A'	1575	1516
8	A'	1537	1479
9	A'	1456	1401
10	A'	1433	1378
11	A'	1282	1233
12	A'	1263	1215
13	A'	1194	1149
14	A'	1123	1080
15	A'	1054	1014
16	A'	1006	968
17	A'	939	904
18	A'	896	862
19	A'	659	634
20	A'	334	321
21	A"	3121	3002
22	A"	1517	1459
23	A"	1080	1039
24	A"	774	745
25	A"	755	726
26	A"	709	682
27	A"	607	584
28	A"	564	542
29	A"	235	226
30	A"	119	114

Unscaled Zero Point Vibrational Energy (zpe) 21451.6 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 20638.5 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 CCSD(T)/6-31G*

A	B	C
0.29063	0.11727	0.08489

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.249	0.000
C2	0.000	0.650	0.000
C3	0.486	-1.506	0.000
C4	-1.191	-0.020	0.000
C5	-0.874	-1.427	0.000
C6	0.378	2.094	0.000
H7	1.190	-2.329	0.000
H8	-2.179	0.430	0.000
H9	-1.570	-2.259	0.000
H10	-0.529	2.711	0.000
H11	0.972	2.347	0.888
H12	0.972	2.347	-0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3781	1.3747	2.2470	2.2510	2.4363	2.0851	3.2939	3.2976	3.3521	2.7450	2.7450
C2	1.3781		2.2102	1.3667	2.2535	1.4926	3.2083	2.1901	3.3061	2.1274	2.1480	2.1480
C3	1.3747	2.2102		2.2411	1.3631	3.6016	1.0832	3.2942	2.1901	4.3371	3.9837	3.9837
C4	2.2470	1.3667	2.2411		1.4421	2.6326	3.3173	1.0854	2.2713	2.8099	3.3275	3.3275
C5	2.2510	2.2535	1.3631	1.4421		3.7369	2.2533	2.2692	1.0849	4.1519	4.2943	4.2943
C6	2.4363	1.4926	3.6016	2.6326	3.7369		4.4974	3.0506	4.7693	1.0964	1.0985	1.0985
H7	2.0851	3.2083	1.0832	3.3173	2.2533	4.4974		4.3549	2.7612	5.3252	4.7649	4.7649
H8	3.2939	2.1901	3.2942	1.0854	2.2692	3.0506	4.3549		2.7574	2.8151	3.7941	3.7941
H9	3.2976	3.3061	2.1901	2.2713	1.0849	4.7693	2.7612	2.7574		5.0780	5.3359	5.3359
H10	3.3521	2.1274	4.3371	2.8099	4.1519	1.0964	5.3252	2.8151	5.0780		1.7819	1.7819
H11	2.7450	2.1480	3.9837	3.3275	4.2943	1.0985	4.7649	3.7941	5.3359	1.7819		1.7766
H12	2.7450	2.1480	3.9837	3.3275	4.2943	1.0985	4.7649	3.7941	5.3359	1.7819	1.7766

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.900		O1	C2	C6	116.085
O1	C3	C5	110.607		O1	C3	H7	115.545
C2	O1	C3	106.811		C2	C4	C5	106.665
C2	C4	H8	126.158		C2	C6	H10	109.565
C2	C6	H11	111.084		C2	C6	H12	111.084
C3	C5	C6	73.749		C3	C5	H9	126.553
C4	C2	C6	134.014		C4	C5	H9	127.431
C5	C3	H7	133.848		C5	C4	H8	127.177
H10	C6	H11	108.549		H10	C6	H12	108.549
H11	C6	H12	107.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability