All results from a given calculation for C₃H₆O₂ (1,3-Dioxolane)

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-267.596529
Energy at 298.15K	-267.604795
HF Energy	-266.799982
Nuclear repulsion energy	194.576542

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/6-31G**

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	3232	3020	27.98
2	A	3218	3007	23.10
3	A	3171	2963	61.61
4	A	3121	2917	52.17
5	A	3111	2907	31.29
6	A	3096	2893	104.28
7	A	1616	1510	7.34
8	A	1577	1473	2.60
9	A	1567	1464	1.11
10	A	1467	1371	11.51
11	A	1425	1332	10.85
12	A	1375	1285	0.04
13	A	1289	1204	5.14
14	A	1262	1180	8.73
15	A	1233	1152	48.08
16	A	1196	1118	33.17
17	A	1175	1098	11.35
18	A	1169	1092	132.06
19	A	1107	1034	37.54
20	A	998	932	13.37
21	A	989	924	22.61
22	A	978	914	20.51
23	A	931	870	32.75
24	A	734	686	0.30
25	A	650	607	5.25
26	A	292	273	1.79
27	A	23	22	17.39

Unscaled Zero Point Vibrational Energy (zpe) 21000.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19622.8 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/6-31G**

A	B	C
0.26043	0.25408	0.14436

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.200	-0.038	0.039
C2	-0.899	0.770	0.218
C3	-0.983	-0.688	-0.184
O4	0.414	1.109	-0.225
O5	0.329	-1.161	0.125
H6	1.910	-0.148	-0.781
H7	1.729	0.049	0.993
H8	-0.992	0.884	1.302
H9	-1.195	-0.786	-1.252
H10	-1.699	-1.273	0.388
H11	-1.604	1.424	-0.286

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2558	2.2889	1.4146	1.4241	1.0906	1.0941	2.6926	2.8215	3.1703	3.1786
C2	2.2558		1.5143	1.4268	2.2893	3.1198	2.8328	1.0939	2.1607	2.1999	1.0861
C3	2.2889	1.5143		2.2763	1.4283	3.0033	3.0471	2.1633	1.0927	1.0871	2.2038
O4	1.4146	1.4268	2.2763		2.2977	2.0317	2.0822	2.0884	2.6891	3.2421	2.0433
O5	1.4241	2.2893	1.4283	2.2977		2.0850	2.0439	2.7037	2.0872	2.0475	3.2534
H6	1.0906	3.1198	3.0033	2.0317	2.0850		1.7941	3.7189	3.2045	3.9569	3.8817
H7	1.0941	2.8328	3.0471	2.0822	2.0439	1.7941		2.8632	3.7794	3.7233	3.8254
H8	2.6926	1.0939	2.1633	2.0884	2.7037	3.7189	2.8632		3.0582	2.4466	1.7854
H9	2.8215	2.1607	1.0927	2.6891	2.0872	3.2045	3.7794	3.0582		1.7833	2.4467
H10	3.1703	2.1999	1.0871	3.2421	2.0475	3.9569	3.7233	2.4466	1.7833		2.7816
H11	3.1786	1.0861	2.2038	2.0433	3.2534	3.8817	3.8254	1.7854	2.4467	2.7816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	105.107		C1	O5	C3	106.731
C2	C3	O5	102.112		C2	C3	H9	110.916
C2	C3	H10	114.487		C3	C2	O4	101.379
C3	C2	H8	111.055		C3	C2	H11	114.878
O4	C1	O5	108.077		O4	C1	H6	107.680
O4	C1	H7	111.560		O4	C2	H8	111.208
O4	C2	H11	108.040		O5	C1	H6	111.329
O5	C1	H7	107.791		O5	C3	H9	111.071
O5	C3	H10	108.210		H6	C1	H7	110.407
H8	C2	H11	109.965		H9	C3	H10	109.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability