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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-267.615244
Energy at 298.15K	-267.623568
HF Energy	-266.806729
Nuclear repulsion energy	194.165222

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/6-31+G**

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	3237	3040	19.41
2	A	3214	3019	28.36
3	A	3210	3015	28.26
4	A	3135	2944	45.25
5	A	3106	2917	43.80
6	A	3086	2898	90.01
7	A	1595	1498	3.10
8	A	1570	1475	1.37
9	A	1553	1459	2.19
10	A	1449	1360	10.56
11	A	1413	1327	3.53
12	A	1372	1289	0.23
13	A	1289	1211	6.90
14	A	1261	1184	6.69
15	A	1214	1141	31.61
16	A	1199	1126	27.56
17	A	1169	1098	45.44
18	A	1142	1073	101.60
19	A	1086	1020	41.85
20	A	995	934	9.58
21	A	981	921	44.17
22	A	951	893	36.95
23	A	906	850	36.71
24	A	728	684	0.26
25	A	653	614	5.58
26	A	297	279	7.86
27	A	60	56	13.45

Unscaled Zero Point Vibrational Energy (zpe) 20935.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19662.2 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/6-31+G**

A	B	C
0.26001	0.25223	0.14368

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.084	0.101
C2	-0.847	0.826	0.210
C3	-1.036	-0.643	-0.130
O4	0.475	1.072	-0.282
O5	0.284	-1.188	0.034
H6	2.011	-0.227	-0.598
H7	1.556	0.007	1.130
H8	-0.889	0.995	1.290
H9	-1.359	-0.774	-1.163
H10	-1.714	-1.165	0.541
H11	-1.527	1.500	-0.301

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2345	2.3082	1.4125	1.4305	1.0868	1.0952	2.6272	2.9295	3.1316	3.1716
C2	2.2345		1.5194	1.4310	2.3161	3.1508	2.6998	1.0942	2.1692	2.1970	1.0856
C3	2.3082	1.5194		2.2901	1.4376	3.1107	2.9543	2.1728	1.0906	1.0879	2.2055
O4	1.4125	1.4310	2.2901		2.2891	2.0365	2.0723	2.0817	2.7468	3.2360	2.0467
O5	1.4305	2.3161	1.4376	2.2891		2.0744	2.0607	2.7780	2.0752	2.0622	3.2585
H6	1.0868	3.1508	3.1107	2.0365	2.0744		1.8022	3.6693	3.4610	4.0070	3.9481
H7	1.0952	2.6998	2.9543	2.0723	2.0607	1.8022		2.6410	3.7904	3.5236	3.7120
H8	2.6272	1.0942	2.1728	2.0817	2.7780	3.6693	2.6410		3.0607	2.4310	1.7874
H9	2.9295	2.1692	1.0906	2.7468	2.0752	3.4610	3.7904	3.0607		1.7846	2.4375
H10	3.1316	2.1970	1.0879	3.2360	2.0622	4.0070	3.5236	2.4310	1.7846		2.8019
H11	3.1716	1.0856	2.2055	2.0467	3.2585	3.9481	3.7120	1.7874	2.4375	2.8019

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	103.593		C1	O5	C3	107.178
C2	C3	O5	103.084		C2	C3	H9	111.375
C2	C3	H10	113.817		C3	C2	O4	101.789
C3	C2	H8	111.441		C3	C2	H11	114.677
O4	C1	O5	107.252		O4	C1	H6	108.444
O4	C1	H7	110.828		O4	C2	H8	110.339
O4	C2	H11	108.050		O5	C1	H6	110.240
O5	C1	H7	108.628		O5	C3	H9	109.569
O5	C3	H10	108.694		H6	C1	H7	111.368
H8	C2	H11	110.165		H9	C3	H10	110.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability