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

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-268.582244
Energy at 298.15K	-268.588882
HF Energy	-267.686813
Nuclear repulsion energy	221.025273

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 QCISD/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'	3313	3178	1.25
2	A'	3287	3154	0.95
3	A'	3275	3142	4.40
4	A'	3168	3039	11.74
5	A'	3064	2940	27.93
6	A'	1682	1614	12.88
7	A'	1588	1524	19.27
8	A'	1496	1435	4.07
9	A'	1435	1376	6.00
10	A'	1418	1360	1.58
11	A'	1280	1228	21.54
12	A'	1254	1203	0.78
13	A'	1187	1139	19.87
14	A'	1120	1074	6.88
15	A'	1033	991	19.30
16	A'	994	953	2.38
17	A'	944	905	18.75
18	A'	896	860	2.56
19	A'	662	635	1.05
20	A'	332	318	1.62
21	A"	3137	3010	15.27
22	A"	1474	1414	5.96
23	A"	1067	1024	0.96
24	A"	854	819	0.01
25	A"	808	775	15.36
26	A"	753	722	47.70
27	A"	631	605	3.70
28	A"	601	577	4.51
29	A"	243	234	5.27
30	A"	131	125	0.17

Unscaled Zero Point Vibrational Energy (zpe) 21561.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 20686.1 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 QCISD/cc-pVDZ

A	B	C
0.28958	0.11701	0.08468

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.045	-0.242	0.000
C2	0.000	0.646	0.000
C3	0.500	-1.499	0.000
C4	-1.194	-0.025	0.000
C5	-0.866	-1.439	0.000
C6	0.361	2.099	0.000
H7	1.211	-2.324	0.000
H8	-2.187	0.427	0.000
H9	-1.554	-2.285	0.000
H10	-0.556	2.710	0.000
H11	0.957	2.359	0.893
H12	0.957	2.359	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3720	1.3703	2.2503	2.2549	2.4391	2.0887	3.3006	3.3057	3.3589	2.7518	2.7518
C2	1.3720		2.2034	1.3704	2.2579	1.4968	3.2081	2.1975	3.3177	2.1375	2.1559	2.1559
C3	1.3703	2.2034		2.2461	1.3674	3.6011	1.0888	3.3063	2.1990	4.3403	3.9869	3.9869
C4	2.2503	1.3704	2.2461		1.4512	2.6330	3.3273	1.0906	2.2880	2.8092	3.3338	3.3338
C5	2.2549	2.2579	1.3674	1.4512		3.7446	2.2577	2.2863	1.0904	4.1607	4.3066	4.3066
C6	2.4391	1.4968	3.6011	2.6330	3.7446		4.5042	3.0472	4.7839	1.1023	1.1049	1.1049
H7	2.0887	3.2081	1.0888	3.3273	2.2577	4.5042		4.3721	2.7648	5.3357	4.7746	4.7746
H8	3.3006	2.1975	3.3063	1.0906	2.2863	3.0472	4.3721		2.7853	2.8054	3.7966	3.7966
H9	3.3057	3.3177	2.1990	2.2880	1.0904	4.7839	2.7648	2.7853		5.0940	5.3545	5.3545
H10	3.3589	2.1375	4.3403	2.8092	4.1607	1.1023	5.3357	2.8054	5.0940		1.7921	1.7921
H11	2.7518	2.1559	3.9869	3.3338	4.3066	1.1049	4.7746	3.7966	5.3545	1.7921		1.7862
H12	2.7518	2.1559	3.9869	3.3338	4.3066	1.1049	4.7746	3.7966	5.3545	1.7921	1.7862

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.280		O1	C2	C6	116.402
O1	C3	C5	110.901		O1	C3	H7	115.812
C2	O1	C3	106.925		C2	C4	C5	106.266
C2	C4	H8	126.118		C2	C6	H10	109.721
C2	C6	H11	111.023		C2	C6	H12	111.023
C3	C5	C6	73.412		C3	C5	H9	126.563
C4	C2	C6	133.317		C4	C5	H9	127.809
C5	C3	H7	133.287		C5	C4	H8	127.616
H10	C6	H11	108.569		H10	C6	H12	108.569
H11	C6	H12	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability