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

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-268.876653
Energy at 298.15K	-268.884026
HF Energy	-267.664492
Nuclear repulsion energy	224.247239

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 CBS-Q

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'	3464	3464	3.47
2	A'	3430	3430	2.93
3	A'	3417	3417	8.61
4	A'	3287	3287	20.56
5	A'	3194	3194	33.34
6	A'	1810	1810	18.19
7	A'	1713	1713	27.91
8	A'	1627	1627	5.53
9	A'	1560	1560	7.34
10	A'	1535	1535	1.85
11	A'	1369	1369	9.90
12	A'	1335	1335	12.90
13	A'	1271	1271	20.61
14	A'	1210	1210	17.89
15	A'	1103	1103	11.33
16	A'	1077	1077	6.60
17	A'	1022	1022	30.00
18	A'	971	971	3.79
19	A'	697	697	1.27
20	A'	356	356	2.25
21	A"	3254	3254	24.36
22	A"	1610	1610	4.94
23	A"	1167	1167	1.84
24	A"	985	985	0.13
25	A"	907	907	14.90
26	A"	847	847	52.20
27	A"	697	697	4.03
28	A"	658	658	9.86
29	A"	266	266	6.16
30	A"	155	155	0.13

Unscaled Zero Point Vibrational Energy (zpe) 22997.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 22997.0 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 CBS-Q

A	B	C
0.29096	0.11788	0.08524

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.018	-0.247	0.000
C2	0.000	0.635	0.000
C3	0.486	-1.484	0.000
C4	-1.175	-0.017	0.000
C5	-0.852	-1.424	0.000
C6	0.368	2.080	0.000
H7	1.186	-2.295	0.000
H8	-2.151	0.429	0.000
H9	-1.532	-2.254	0.000
H10	-0.528	2.693	0.000
H11	0.959	2.331	0.879
H12	0.959	2.331	-0.879

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3468	1.3461	2.2048	2.2092	2.4165	2.0543	3.2405	3.2449	3.3218	2.7247	2.7247
C2	1.3468		2.1738	1.3436	2.2285	1.4917	3.1605	2.1612	3.2702	2.1249	2.1375	2.1375
C3	1.3461	2.1738		2.2164	1.3390	3.5662	1.0711	3.2582	2.1602	4.2983	3.9434	3.9434
C4	2.2048	1.3436	2.2164		1.4446	2.6037	3.2809	1.0733	2.2659	2.7860	3.2921	3.2921
C5	2.2092	2.2285	1.3390	1.4446		3.7111	2.2157	2.2639	1.0730	4.1304	4.2608	4.2608
C6	2.4165	1.4917	3.5662	2.6037	3.7111		4.4508	3.0125	4.7329	1.0856	1.0882	1.0882
H7	2.0543	3.1605	1.0711	3.2809	2.2157	4.4508		4.3078	2.7184	5.2741	4.7140	4.7140
H8	3.2405	2.1612	3.2582	1.0733	2.2639	3.0125	4.3078		2.7539	2.7860	3.7501	3.7501
H9	3.2449	3.2702	2.1602	2.2659	1.0730	4.7329	2.7184	2.7539		5.0483	5.2917	5.2917
H10	3.3218	2.1249	4.2983	2.7860	4.1304	1.0856	5.2741	2.7860	5.0483		1.7645	1.7645
H11	2.7247	2.1375	3.9434	3.2921	4.2608	1.0882	4.7140	3.7501	5.2917	1.7645		1.7579
H12	2.7247	2.1375	3.9434	3.2921	4.2608	1.0882	4.7140	3.7501	5.2917	1.7645	1.7579

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.075		O1	C2	C6	116.624
O1	C3	C5	110.720		O1	C3	H7	115.935
C2	O1	C3	107.656		C2	C4	C5	106.070
C2	C4	H8	126.452		C2	C6	H10	110.072
C2	C6	H11	110.933		C2	C6	H12	110.933
C3	C5	C6	73.351		C3	C5	H9	126.813
C4	C2	C6	133.301		C4	C5	H9	127.708
C5	C3	H7	133.345		C5	C4	H8	127.478
H10	C6	H11	108.534		H10	C6	H12	108.534
H11	C6	H12	107.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability