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

Vibrational Frequencies calculated at CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-268.822921
Energy at 298.15K	-268.829669
HF Energy	-267.763994
Nuclear repulsion energy	223.194526

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/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'	3319	3099	0.86
2	A'	3297	3078	0.65
3	A'	3285	3067	3.48
4	A'	3165	2955	10.29
5	A'	3068	2865	21.67
6	A'	1690	1578	11.48
7	A'	1592	1486	23.14
8	A'	1519	1418	6.06
9	A'	1452	1356	6.85
10	A'	1433	1338	0.54
11	A'	1303	1217	26.60
12	A'	1270	1186	1.74
13	A'	1208	1128	24.58
14	A'	1139	1064	7.35
15	A'	1047	978	17.97
16	A'	1009	942	1.87
17	A'	959	895	19.73
18	A'	912	852	3.30
19	A'	669	624	0.99
20	A'	338	315	1.79
21	A"	3132	2925	12.37
22	A"	1499	1399	6.38
23	A"	1085	1013	0.86
24	A"	889	830	0.09
25	A"	832	777	16.90
26	A"	770	719	57.97
27	A"	648	605	2.00
28	A"	620	579	6.84
29	A"	249	232	5.71
30	A"	139	130	0.13

Unscaled Zero Point Vibrational Energy (zpe) 21766.8 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 20323.7 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/cc-pVTZ

A	B	C
0.29628	0.11893	0.08623

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.034	-0.243	0.000
C2	0.000	0.641	0.000
C3	0.494	-1.489	0.000
C4	-1.180	-0.024	0.000
C5	-0.856	-1.425	0.000
C6	0.358	2.083	0.000
H7	1.192	-2.306	0.000
H8	-2.158	0.424	0.000
H9	-1.535	-2.259	0.000
H10	-0.548	2.685	0.000
H11	0.945	2.341	0.882
H12	0.945	2.341	-0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3603	1.3586	2.2254	2.2300	2.4225	2.0689	3.2609	3.2659	3.3282	2.7314	2.7314
C2	1.3603		2.1867	1.3550	2.2368	1.4861	3.1784	2.1689	3.2812	2.1165	2.1354	2.1354
C3	1.3586	2.1867		2.2248	1.3518	3.5752	1.0739	3.2697	2.1700	4.3025	3.9562	3.9562
C4	2.2254	1.3550	2.2248		1.4381	2.6092	3.2911	1.0752	2.2627	2.7822	3.2998	3.2998
C5	2.2300	2.2368	1.3518	1.4381		3.7128	2.2292	2.2610	1.0750	4.1220	4.2670	4.2670
C6	2.4225	1.4861	3.5752	2.6092	3.7128		4.4675	3.0139	4.7369	1.0876	1.0901	1.0901
H7	2.0689	3.1784	1.0739	3.2911	2.2292	4.4675		4.3206	2.7270	5.2854	4.7359	4.7359
H8	3.2609	2.1689	3.2697	1.0752	2.2610	3.0139	4.3206		2.7539	2.7760	3.7526	3.7526
H9	3.2659	3.2812	2.1700	2.2627	1.0750	4.7369	2.7270	2.7539		5.0417	5.2997	5.2997
H10	3.3282	2.1165	4.3025	2.7822	4.1220	1.0876	5.2854	2.7760	5.0417		1.7678	1.7678
H11	2.7314	2.1354	3.9562	3.2998	4.2670	1.0901	4.7359	3.7526	5.2997	1.7678		1.7631
H12	2.7314	2.1354	3.9562	3.2998	4.2670	1.0901	4.7359	3.7526	5.2997	1.7678	1.7631

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.086		O1	C2	C6	116.590
O1	C3	C5	110.726		O1	C3	H7	116.043
C2	O1	C3	107.078		C2	C4	C5	106.378
C2	C4	H8	125.992		C2	C6	H10	109.670
C2	C6	H11	111.038		C2	C6	H12	111.038
C3	C5	C6	73.624		C3	C5	H9	126.434
C4	C2	C6	133.324		C4	C5	H9	127.833
C5	C3	H7	133.231		C5	C4	H8	127.630
H10	C6	H11	108.540		H10	C6	H12	108.540
H11	C6	H12	107.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability