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

Vibrational Frequencies calculated at QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/6-311G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-267.679715
Energy at 298.15K	-267.688049
HF Energy	-266.850352
Nuclear repulsion energy	194.529664

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 QCISD/6-311G*

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	3152	3018	34.28
2	A	3137	3003	42.05
3	A	3109	2977	22.13
4	A	3051	2921	70.13
5	A	3025	2896	44.51
6	A	2969	2842	107.09
7	A	1578	1510	2.78
8	A	1560	1494	0.89
9	A	1549	1483	1.97
10	A	1461	1398	13.64
11	A	1402	1342	1.03
12	A	1370	1311	0.04
13	A	1301	1246	5.19
14	A	1259	1206	5.56
15	A	1250	1197	0.63
16	A	1217	1165	85.16
17	A	1181	1131	11.62
18	A	1141	1093	111.62
19	A	1115	1067	42.99
20	A	1023	979	26.79
21	A	989	947	63.00
22	A	968	927	19.92
23	A	864	827	5.48
24	A	751	719	2.17
25	A	721	690	7.12
26	A	316	302	13.22
27	A	28	27	3.88

Unscaled Zero Point Vibrational Energy (zpe) 20742.6 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 19859.0 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 QCISD/6-311G*

A	B	C
0.26464	0.24976	0.14388

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.150	-0.072	0.188
C2	-0.864	0.842	0.108
C3	-1.009	-0.697	0.003
O4	0.487	1.078	-0.266
O5	0.330	-1.165	-0.150
H6	2.106	-0.164	-0.331
H7	1.296	-0.024	1.283
H8	-1.041	1.190	1.137
H9	-1.579	-1.011	-0.878
H10	-1.468	-1.125	0.904
H11	-1.510	1.396	-0.577

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2125	2.2548	1.4022	1.4075	1.0918	1.1062	2.7000	3.0758	2.9111	3.1326
C2	2.2125		1.5490	1.4211	2.3499	3.1662	2.6067	1.1006	2.2174	2.2061	1.0929
C3	2.2548	1.5490		2.3361	1.4272	3.1778	2.7213	2.2015	1.0946	1.0982	2.2290
O4	1.4022	1.4211	2.3361		2.2514	2.0415	2.0657	2.0771	3.0005	3.1687	2.0457
O5	1.4075	2.3499	1.4272	2.2514		2.0465	2.0710	3.0137	2.0488	2.0847	3.1832
H6	1.0918	3.1662	3.1778	2.0415	2.0465		1.8112	3.7268	3.8201	3.9015	3.9459
H7	1.1062	2.6067	2.7213	2.0657	2.0710	1.8112		2.6369	3.7292	2.9996	3.6538
H8	2.7000	1.1006	2.2015	2.0771	3.0137	3.7268	2.6369		3.0320	2.3654	1.7894
H9	3.0758	2.2174	1.0946	3.0005	2.0488	3.8201	3.7292	3.0320		1.7882	2.4275
H10	2.9111	2.2061	1.0982	3.1687	2.0847	3.9015	2.9996	2.3654	1.7882		2.9245
H11	3.1326	1.0929	2.2290	2.0457	3.1832	3.9459	3.6538	1.7894	2.4275	2.9245

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	103.191		C1	O5	C3	105.392
C2	C3	O5	104.215		C2	C3	H9	112.896
C2	C3	H10	111.762		C3	C2	O4	103.643
C3	C2	H8	111.254		C3	C2	H11	113.956
O4	C1	O5	106.511		O4	C1	H6	109.255
O4	C1	H7	110.318		O4	C2	H8	110.263
O4	C2	H11	108.213		O5	C1	H6	109.289
O5	C1	H7	110.381		O5	C3	H9	107.942
O5	C3	H10	110.603		H6	C1	H7	110.975
H8	C2	H11	109.325		H9	C3	H10	109.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability