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

Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVDZ

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-268.629184
Energy at 298.15K	-268.635766
HF Energy	-267.685796
Nuclear repulsion energy	220.648854

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 CCSD(T)=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'	3300	3178
2	A'	3275	3154
3	A'	3262	3142
4	A'	3160	3044
5	A'	3055	2942
6	A'	1653	1592
7	A'	1560	1503
8	A'	1489	1434
9	A'	1420	1368
10	A'	1406	1355
11	A'	1267	1221
12	A'	1243	1198
13	A'	1176	1133
14	A'	1107	1067
15	A'	1025	988
16	A'	984	948
17	A'	933	899
18	A'	888	855
19	A'	656	632
20	A'	330	318
21	A"	3130	3015
22	A"	1468	1414
23	A"	1058	1019
24	A"	828	798
25	A"	790	761
26	A"	734	707
27	A"	621	598
28	A"	592	570
29	A"	241	232
30	A"	131	126

Unscaled Zero Point Vibrational Energy (zpe) 21391.1 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20603.9 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 CCSD(T)=FULL/cc-pVDZ

A	B	C
0.28801	0.11674	0.08441

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.049	-0.241	0.000
C2	0.000	0.648	0.000
C3	0.505	-1.501	0.000
C4	-1.198	-0.029	0.000
C5	-0.867	-1.441	0.000
C6	0.359	2.102	0.000
H7	1.217	-2.324	0.000
H8	-2.191	0.423	0.000
H9	-1.554	-2.289	0.000
H10	-0.560	2.710	0.000
H11	0.954	2.364	0.893
H12	0.954	2.364	-0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3748	1.3724	2.2565	2.2610	2.4417	2.0907	3.3071	3.3121	3.3612	2.7551	2.7551
C2	1.3748		2.2074	1.3761	2.2623	1.4970	3.2124	2.2028	3.3231	2.1368	2.1569	2.1569
C3	1.3724	2.2074		2.2503	1.3733	3.6052	1.0894	3.3117	2.2044	4.3435	3.9918	3.9918
C4	2.2565	1.3761	2.2503		1.4502	2.6389	3.3320	1.0913	2.2879	2.8125	3.3401	3.3401
C5	2.2610	2.2623	1.3733	1.4502		3.7490	2.2642	2.2862	1.0911	4.1627	4.3121	4.3121
C6	2.4417	1.4970	3.6052	2.6389	3.7490		4.5086	3.0532	4.7893	1.1027	1.1052	1.1052
H7	2.0907	3.2124	1.0894	3.3320	2.2642	4.5086		4.3779	2.7715	5.3395	4.7799	4.7799
H8	3.3071	2.2028	3.3117	1.0913	2.2862	3.0532	4.3779		2.7858	2.8092	3.8027	3.8027
H9	3.3121	3.3231	2.2044	2.2879	1.0911	4.7893	2.7715	2.7858		5.0971	5.3609	5.3609
H10	3.3612	2.1368	4.3435	2.8125	4.1627	1.1027	5.3395	2.8092	5.0971		1.7925	1.7925
H11	2.7551	2.1569	3.9918	3.3401	4.3121	1.1052	4.7799	3.8027	5.3609	1.7925		1.7869
H12	2.7551	2.1569	3.9918	3.3401	4.3121	1.1052	4.7799	3.8027	5.3609	1.7925	1.7869

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C2	C4	110.225		O1	C2	C6	116.410
O1	C3	C5	110.872		O1	C3	H7	115.781
C2	O1	C3	106.931		C2	C4	C5	106.314
C2	C4	H8	126.050		C2	C6	H10	109.627
C2	C6	H11	111.072		C2	C6	H12	111.072
C3	C5	C6	73.390		C3	C5	H9	126.511
C4	C2	C6	133.365		C4	C5	H9	127.831
C5	C3	H7	133.347		C5	C4	H8	127.636
H10	C6	H11	108.554		H10	C6	H12	108.554
H11	C6	H12	107.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability