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

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-268.555704
Energy at 298.15K	-268.562305
HF Energy	-267.686498
Nuclear repulsion energy	221.372696

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 MP2=FULL/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'	3334	3169	0.49
2	A'	3311	3147	0.25
3	A'	3299	3135	2.56
4	A'	3209	3049	7.84
5	A'	3090	2937	25.46
6	A'	1645	1563	7.88
7	A'	1547	1470	16.55
8	A'	1496	1421	6.54
9	A'	1429	1358	4.77
10	A'	1412	1342	2.06
11	A'	1297	1233	23.66
12	A'	1255	1193	5.11
13	A'	1198	1139	20.21
14	A'	1118	1063	1.68
15	A'	1038	986	23.48
16	A'	988	939	2.48
17	A'	942	896	13.48
18	A'	891	847	2.57
19	A'	663	630	1.07
20	A'	331	315	1.56
21	A"	3177	3019	11.15
22	A"	1473	1400	7.13
23	A"	1061	1008	1.17
24	A"	837	795	0.07
25	A"	797	758	20.13
26	A"	735	699	47.46
27	A"	634	603	3.57
28	A"	604	574	2.65
29	A"	240	228	4.96
30	A"	121	115	0.15

Unscaled Zero Point Vibrational Energy (zpe) 21585.2 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 20514.6 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 MP2=FULL/cc-pVDZ

A	B	C
0.28939	0.11758	0.08496

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.045	-0.236	0.000
C2	0.000	0.648	0.000
C3	0.513	-1.492	0.000
C4	-1.195	-0.040	0.000
C5	-0.862	-1.437	0.000
C6	0.349	2.096	0.000
H7	1.228	-2.310	0.000
H8	-2.187	0.408	0.000
H9	-1.541	-2.287	0.000
H10	-0.571	2.697	0.000
H11	0.940	2.365	0.890
H12	0.940	2.365	-0.890

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3685	1.3646	2.2489	2.2537	2.4336	2.0825	3.2959	3.3011	3.3487	2.7508	2.7508
C2	1.3685		2.2004	1.3790	2.2555	1.4900	3.2028	2.2003	3.3148	2.1274	2.1507	2.1507
C3	1.3646	2.2004		2.2416	1.3757	3.5921	1.0869	3.3016	2.2023	4.3270	3.9815	3.9815
C4	2.2489	1.3790	2.2416		1.4356	2.6362	3.3206	1.0886	2.2734	2.8072	3.3371	3.3371
C5	2.2537	2.2555	1.3757	1.4356		3.7346	2.2655	2.2714	1.0884	4.1436	4.3001	4.3001
C6	2.4336	1.4900	3.5921	2.6362	3.7346		4.4932	3.0469	4.7735	1.0993	1.1018	1.1018
H7	2.0825	3.2028	1.0869	3.3206	2.2655	4.4932		4.3652	2.7696	5.3207	4.7678	4.7678
H8	3.2959	2.2003	3.3016	1.0886	2.2714	3.0469	4.3652		2.7715	2.8017	3.7950	3.7950
H9	3.3011	3.3148	2.2023	2.2734	1.0884	4.7735	2.7696	2.7715		5.0774	5.3469	5.3469
H10	3.3487	2.1274	4.3270	2.8072	4.1436	1.0993	5.3207	2.8017	5.0774		1.7854	1.7854
H11	2.7508	2.1507	3.9815	3.3371	4.3001	1.1018	4.7678	3.7950	5.3469	1.7854		1.7808
H12	2.7508	2.1507	3.9815	3.3371	4.3001	1.1018	4.7678	3.7950	5.3469	1.7854	1.7808

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	109.874		O1	C2	C6	116.648
O1	C3	C5	110.655		O1	C3	H7	115.847
C2	O1	C3	107.235		C2	C4	C5	106.500
C2	C4	H8	125.764		C2	C6	H10	109.564
C2	C6	H11	111.269		C2	C6	H12	111.269
C3	C5	C6	73.391		C3	C5	H9	126.294
C4	C2	C6	133.478		C4	C5	H9	127.970
C5	C3	H7	133.498		C5	C4	H8	127.736
H10	C6	H11	108.412		H10	C6	H12	108.412
H11	C6	H12	107.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability