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

Vibrational Frequencies calculated at CCD/aug-cc-pVDZ

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-268.617762
Energy at 298.15K	-268.624407
HF Energy	-267.699086
Nuclear repulsion energy	220.897429

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/aug-cc-pVDZ

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'	3311	3193	0.94
2	A'	3285	3169	0.75
3	A'	3273	3157	3.96
4	A'	3151	3039	11.91
5	A'	3051	2942	25.21
6	A'	1674	1614	9.97
7	A'	1576	1520	25.47
8	A'	1492	1439	4.40
9	A'	1427	1376	7.54
10	A'	1412	1362	0.56
11	A'	1279	1233	26.52
12	A'	1251	1206	0.75
13	A'	1182	1140	24.49
14	A'	1119	1080	8.45
15	A'	1037	1000	17.99
16	A'	994	959	1.91
17	A'	939	906	22.01
18	A'	897	865	3.25
19	A'	660	636	0.91
20	A'	334	322	1.96
21	A"	3121	3010	13.67
22	A"	1472	1419	5.81
23	A"	1063	1025	0.18
24	A"	835	805	0.03
25	A"	799	771	21.81
26	A"	741	715	58.55
27	A"	624	602	2.60
28	A"	599	577	6.29
29	A"	243	234	5.79
30	A"	140	135	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21489.0 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 20726.2 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/aug-cc-pVDZ

A	B	C
0.28987	0.11665	0.08452

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.044	-0.245	0.000
C2	0.000	0.650	0.000
C3	0.499	-1.504	0.000
C4	-1.194	-0.024	0.000
C5	-0.867	-1.438	0.000
C6	0.365	2.102	0.000
H7	1.206	-2.330	0.000
H8	-2.184	0.429	0.000
H9	-1.554	-2.283	0.000
H10	-0.553	2.710	0.000
H11	0.959	2.361	0.893
H12	0.959	2.361	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3743	1.3720	2.2483	2.2528	2.4432	2.0915	3.2971	3.3018	3.3585	2.7557	2.7557
C2	1.3743		2.2108	1.3710	2.2607	1.4980	3.2145	2.1952	3.3188	2.1335	2.1553	2.1553
C3	1.3720	2.2108		2.2488	1.3681	3.6090	1.0872	3.3070	2.1961	4.3436	3.9933	3.9933
C4	2.2483	1.3710	2.2488		1.4512	2.6369	3.3284	1.0888	2.2872	2.8087	3.3347	3.3347
C5	2.2528	2.2607	1.3681	1.4512		3.7489	2.2573	2.2846	1.0887	4.1603	4.3085	4.3085
C6	2.4432	1.4980	3.6090	2.6369	3.7489		4.5114	3.0495	4.7868	1.1008	1.1033	1.1033
H7	2.0915	3.2145	1.0872	3.3284	2.2573	4.5114		4.3710	2.7610	5.3383	4.7814	4.7814
H8	3.2971	2.1952	3.3070	1.0888	2.2846	3.0495	4.3710		2.7838	2.8048	3.7958	3.7958
H9	3.3018	3.3188	2.1961	2.2872	1.0887	4.7868	2.7610	2.7838		5.0926	5.3549	5.3549
H10	3.3585	2.1335	4.3436	2.8087	4.1603	1.1008	5.3383	2.8048	5.0926		1.7900	1.7900
H11	2.7557	2.1553	3.9933	3.3347	4.3085	1.1033	4.7814	3.7958	5.3549	1.7900		1.7868
H12	2.7557	2.1553	3.9933	3.3347	4.3085	1.1033	4.7814	3.7958	5.3549	1.7900	1.7868

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.966		O1	C2	C6	116.491
O1	C3	C5	110.609		O1	C3	H7	116.050
C2	O1	C3	107.224		C2	C4	C5	106.426
C2	C4	H8	125.981		C2	C6	H10	109.414
C2	C6	H11	110.991		C2	C6	H12	110.991
C3	C5	C6	73.573		C3	C5	H9	126.351
C4	C2	C6	133.543		C4	C5	H9	127.874
C5	C3	H7	133.341		C5	C4	H8	127.593
H10	C6	H11	108.615		H10	C6	H12	108.615
H11	C6	H12	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability