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

Vibrational Frequencies calculated at CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at CCD/6-31G**

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

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-267.608500
Energy at 298.15K	-267.616777
HF Energy	-266.800463
Nuclear repulsion energy	194.521420

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 CCD/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	3213	3012	33.03
2	A	3199	3000	28.12
3	A	3156	2959	65.68
4	A	3111	2917	52.66
5	A	3102	2908	31.17
6	A	3091	2898	107.72
7	A	1624	1523	7.81
8	A	1585	1486	3.08
9	A	1575	1476	0.84
10	A	1482	1390	14.84
11	A	1438	1348	13.25
12	A	1385	1299	0.09
13	A	1294	1213	4.10
14	A	1271	1191	12.91
15	A	1246	1168	68.82
16	A	1210	1135	69.41
17	A	1186	1112	65.51
18	A	1185	1111	37.93
19	A	1142	1071	38.41
20	A	1012	949	18.16
21	A	1000	938	28.37
22	A	988	926	9.21
23	A	938	880	24.75
24	A	747	701	0.25
25	A	659	618	5.22
26	A	280	263	1.70
27	A	20	19	17.73

Unscaled Zero Point Vibrational Energy (zpe) 21069.4 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 19754.7 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 CCD/6-31G**

A	B	C
0.26003	0.25437	0.14389

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.202	-0.032	0.037
C2	-0.906	0.769	0.208
C3	-0.980	-0.699	-0.177
O4	0.409	1.110	-0.217
O5	0.338	-1.156	0.123
H6	1.910	-0.139	-0.787
H7	1.739	0.057	0.987
H8	-1.018	0.901	1.290
H9	-1.202	-0.816	-1.241
H10	-1.689	-1.281	0.409
H11	-1.612	1.411	-0.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2618	2.2916	1.4131	1.4208	1.0917	1.0950	2.7146	2.8332	3.1712	3.1815
C2	2.2618		1.5196	1.4243	2.2934	3.1223	2.8484	1.0950	2.1681	2.2038	1.0875
C3	2.2916	1.5196		2.2814	1.4259	3.0062	3.0527	2.1705	1.0939	1.0885	2.2070
O4	1.4131	1.4243	2.2814		2.2925	2.0342	2.0805	2.0864	2.7117	3.2424	2.0457
O5	1.4208	2.2934	1.4259	2.2925		2.0819	2.0452	2.7257	2.0846	2.0501	3.2525
H6	1.0917	3.1223	3.0062	2.0342	2.0819		1.7929	3.7377	3.2167	3.9606	3.8769
H7	1.0950	2.8484	3.0527	2.0805	2.0452	1.7929		2.8999	3.7917	3.7250	3.8415
H8	2.7146	1.0950	2.1705	2.0864	2.7257	3.7377	2.8999		3.0637	2.4466	1.7847
H9	2.8332	2.1681	1.0939	2.7117	2.0846	3.2167	3.7917	3.0637		1.7830	2.4465
H10	3.1712	2.2038	1.0885	3.2424	2.0501	3.9606	3.7250	2.4466	1.7830		2.7889
H11	3.1815	1.0875	2.2070	2.0457	3.2525	3.8769	3.8415	1.7847	2.4465	2.7889

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	105.722		C1	O5	C3	107.219
C2	C3	O5	102.219		C2	C3	H9	111.057
C2	C3	H10	114.324		C3	C2	O4	101.556
C3	C2	H8	111.186		C3	C2	H11	114.654
O4	C1	O5	107.989		O4	C1	H6	107.923
O4	C1	H7	111.473		O4	C2	H8	111.148
O4	C2	H11	108.315		O5	C1	H6	111.238
O5	C1	H7	108.069		O5	C3	H9	110.957
O5	C3	H10	108.496		H6	C1	H7	110.150
H8	C2	H11	109.708		H9	C3	H10	109.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability