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

Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.448443
Energy at 298.15K	-269.455106
HF Energy	-269.448443
Nuclear repulsion energy	222.826443

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 B3LYP/aug-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'	3279	3172	0.22
2	A'	3251	3146	0.69
3	A'	3240	3135	4.49
4	A'	3117	3015	10.13
5	A'	3026	2927	30.43
6	A'	1636	1583	12.62
7	A'	1541	1491	20.61
8	A'	1490	1442	11.07
9	A'	1421	1375	2.68
10	A'	1408	1363	1.60
11	A'	1258	1217	3.46
12	A'	1233	1193	13.66
13	A'	1169	1131	16.67
14	A'	1110	1074	8.20
15	A'	1035	1001	18.91
16	A'	992	960	2.53
17	A'	936	905	20.02
18	A'	904	875	3.60
19	A'	659	637	0.60
20	A'	339	328	2.25
21	A"	3069	2970	13.85
22	A"	1475	1427	6.77
23	A"	1069	1034	0.92
24	A"	886	857	0.07
25	A"	817	791	19.39
26	A"	743	719	63.46
27	A"	643	623	0.81
28	A"	617	597	7.05
29	A"	242	234	5.76
30	A"	127	123	0.12

Unscaled Zero Point Vibrational Energy (zpe) 21366.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20671.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.29589	0.11841	0.08591

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.034	-0.247	0.000
C2	0.000	0.648	0.000
C3	0.491	-1.499	0.000
C4	-1.179	-0.025	0.000
C5	-0.859	-1.422	0.000
C6	0.360	2.087	0.000
H7	1.190	-2.315	0.000
H8	-2.159	0.418	0.000
H9	-1.546	-2.250	0.000
H10	-0.543	2.694	0.000
H11	0.950	2.349	0.881
H12	0.950	2.349	-0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3678	1.3645	2.2235	2.2275	2.4291	2.0742	3.2617	3.2657	3.3369	2.7428	2.7428
C2	1.3678		2.2030	1.3574	2.2410	1.4829	3.1938	2.1716	3.2845	2.1162	2.1380	2.1380
C3	1.3645	2.2030		2.2274	1.3525	3.5883	1.0744	3.2713	2.1710	4.3186	3.9742	3.9742
C4	2.2235	1.3574	2.2274		1.4326	2.6132	3.2948	1.0762	2.2546	2.7922	3.3081	3.3081
C5	2.2275	2.2410	1.3525	1.4326		3.7142	2.2354	2.2528	1.0759	4.1274	4.2738	4.2738
C6	2.4291	1.4829	3.5883	2.6132	3.7142		4.4797	3.0223	4.7369	1.0884	1.0921	1.0921
H7	2.0742	3.1938	1.0744	3.2948	2.2354	4.4797		4.3231	2.7367	5.3005	4.7529	4.7529
H8	3.2617	2.1716	3.2713	1.0762	2.2528	3.0223	4.3231		2.7372	2.7914	3.7648	3.7648
H9	3.2657	3.2845	2.1710	2.2546	1.0759	4.7369	2.7367	2.7372		5.0440	5.3059	5.3059
H10	3.3369	2.1162	4.3186	2.7922	4.1274	1.0884	5.3005	2.7914	5.0440		1.7676	1.7676
H11	2.7428	2.1380	3.9742	3.3081	4.2738	1.0921	4.7529	3.7648	5.3059	1.7676		1.7619
H12	2.7428	2.1380	3.9742	3.3081	4.2738	1.0921	4.7529	3.7648	5.3059	1.7676	1.7619

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.357		O1	C2	C6	116.829
O1	C3	C5	110.138		O1	C3	H7	116.015
C2	O1	C3	107.472		C2	C4	C5	106.851
C2	C4	H8	125.944		C2	C6	H10	109.828
C2	C6	H11	111.356		C2	C6	H12	111.356
C3	C5	C6	74.123		C3	C5	H9	126.392
C4	C2	C6	133.814		C4	C5	H9	127.426
C5	C3	H7	133.847		C5	C4	H8	127.204
H10	C6	H11	108.319		H10	C6	H12	108.319
H11	C6	H12	107.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability