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

Vibrational Frequencies calculated at CCSD/cc-pVTZ

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

Geometric Data calculated at CCSD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVTZ

	hartrees
Energy at 0K	-268.830424
Energy at 298.15K	-268.837154
HF Energy	-267.763757
Nuclear repulsion energy	222.980546

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/cc-pVTZ

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'	3314	3119	0.79
2	A'	3291	3097	0.64
3	A'	3279	3086	3.81
4	A'	3156	2971	10.82
5	A'	3063	2883	22.68
6	A'	1683	1584	14.16
7	A'	1589	1495	21.45
8	A'	1517	1427	6.28
9	A'	1446	1361	5.70
10	A'	1429	1345	0.61
11	A'	1289	1213	20.44
12	A'	1265	1191	2.85
13	A'	1199	1129	21.46
14	A'	1132	1065	8.38
15	A'	1044	983	17.29
16	A'	1006	947	2.41
17	A'	953	897	19.73
18	A'	908	855	3.24
19	A'	666	627	0.99
20	A'	337	317	1.79
21	A"	3124	2941	12.97
22	A"	1497	1409	6.28
23	A"	1083	1019	0.79
24	A"	884	832	0.05
25	A"	826	778	17.84
26	A"	766	721	57.61
27	A"	645	607	2.09
28	A"	617	580	6.72
29	A"	248	233	5.69
30	A"	140	132	0.14

Unscaled Zero Point Vibrational Energy (zpe) 21697.4 cm^-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 20421.6 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 CCSD/cc-pVTZ

A	B	C
0.29565	0.11875	0.08608

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

Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.036	-0.244	0.000
C2	0.000	0.642	0.000
C3	0.491	-1.492	0.000
C4	-1.182	-0.022	0.000
C5	-0.859	-1.425	0.000
C6	0.361	2.084	0.000
H7	1.189	-2.309	0.000
H8	-2.159	0.426	0.000
H9	-1.540	-2.258	0.000
H10	-0.544	2.688	0.000
H11	0.949	2.340	0.882
H12	0.949	2.340	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3630	1.3619	2.2285	2.2331	2.4237	2.0710	3.2645	3.2695	3.3305	2.7313	2.7313
C2	1.3630		2.1900	1.3555	2.2388	1.4864	3.1816	2.1699	3.2832	2.1171	2.1355	2.1355
C3	1.3619	2.1900		2.2271	1.3521	3.5785	1.0741	3.2719	2.1707	4.3065	3.9586	3.9586
C4	2.2285	1.3555	2.2271		1.4399	2.6105	3.2937	1.0754	2.2641	2.7842	3.3008	3.3008
C5	2.2331	2.2388	1.3521	1.4399		3.7154	2.2302	2.2624	1.0753	4.1255	4.2688	4.2688
C6	2.4237	1.4864	3.5785	2.6105	3.7154		4.4705	3.0164	4.7395	1.0880	1.0904	1.0904
H7	2.0710	3.1816	1.0741	3.2937	2.2302	4.4705		4.3231	2.7289	5.2891	4.7379	4.7379
H8	3.2645	2.1699	3.2719	1.0754	2.2624	3.0164	4.3231		2.7543	2.7794	3.7550	3.7550
H9	3.2695	3.2832	2.1707	2.2641	1.0753	4.7395	2.7289	2.7543		5.0450	5.3017	5.3017
H10	3.3305	2.1171	4.3065	2.7842	4.1255	1.0880	5.2891	2.7794	5.0450		1.7687	1.7687
H11	2.7313	2.1355	3.9586	3.3008	4.2688	1.0904	4.7379	3.7550	5.3017	1.7687		1.7638
H12	2.7313	2.1355	3.9586	3.3008	4.2688	1.0904	4.7379	3.7550	5.3017	1.7687	1.7638

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.123		O1	C2	C6	116.489
O1	C3	C5	110.737		O1	C3	H7	115.958
C2	O1	C3	106.971		C2	C4	C5	106.394
C2	C4	H8	126.027		C2	C6	H10	109.678
C2	C6	H11	111.004		C2	C6	H12	111.004
C3	C5	C6	73.662		C3	C5	H9	126.456
C4	C2	C6	133.388		C4	C5	H9	127.769
C5	C3	H7	133.305		C5	C4	H8	127.579
H10	C6	H11	108.565		H10	C6	H12	108.565
H11	C6	H12	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability