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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-267.735133
Energy at 298.15K	-267.743508
HF Energy	-266.850663
Nuclear repulsion energy	194.875696

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/6-311G*

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	3194	3025	31.80
2	A	3190	3021	30.12
3	A	3157	2990	27.18
4	A	3098	2934	53.43
5	A	3064	2902	48.22
6	A	3010	2851	107.89
7	A	1585	1501	2.78
8	A	1567	1484	0.85
9	A	1553	1471	2.75
10	A	1462	1385	9.85
11	A	1405	1331	0.85
12	A	1373	1300	0.04
13	A	1306	1237	6.15
14	A	1259	1193	1.95
15	A	1245	1179	3.24
16	A	1215	1151	66.72
17	A	1181	1118	12.93
18	A	1138	1078	116.53
19	A	1101	1043	42.85
20	A	1017	963	32.60
21	A	990	937	39.81
22	A	967	915	42.05
23	A	882	836	10.82
24	A	744	705	1.25
25	A	694	658	5.72
26	A	325	308	12.67
27	A	49	47	3.81

Unscaled Zero Point Vibrational Energy (zpe) 20886.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 19781.5 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/6-311G*

A	B	C
0.26537	0.25077	0.14468

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	-0.106	0.174
C2	-0.822	0.864	0.145
C3	-1.040	-0.647	-0.036
O4	0.516	1.053	-0.292
O5	0.283	-1.186	-0.100
H6	2.081	-0.246	-0.372
H7	1.332	-0.032	1.258
H8	-0.919	1.156	1.199
H9	-1.548	-0.882	-0.974
H10	-1.592	-1.088	0.798
H11	-1.473	1.486	-0.468

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.1969	2.2643	1.4006	1.4108	1.0889	1.1027	2.6311	3.0316	2.9776	3.1339
C2	2.1969		1.5378	1.4201	2.3412	3.1504	2.5845	1.0978	2.1974	2.1980	1.0893
C3	2.2643	1.5378		2.3185	1.4291	3.1639	2.7710	2.1892	1.0920	1.0938	2.2188
O4	1.4006	1.4201	2.3185		2.2589	2.0353	2.0610	2.0725	2.9096	3.1964	2.0431
O5	1.4108	2.3412	1.4291	2.2589		2.0471	2.0679	2.9351	2.0511	2.0806	3.2178
H6	1.0889	3.1504	3.1639	2.0353	2.0471		1.8074	3.6655	3.7325	3.9455	3.9545
H7	1.1027	2.5845	2.7710	2.0610	2.0679	1.8074		2.5460	3.7413	3.1422	3.6264
H8	2.6311	1.0978	2.1892	2.0725	2.9351	3.6655	2.5460		3.0448	2.3769	1.7873
H9	3.0316	2.1974	1.0920	2.9096	2.0511	3.7325	3.7413	3.0448		1.7852	2.4221
H10	2.9776	2.1980	1.0938	3.1964	2.0806	3.9455	3.1422	2.3769	1.7852		2.8711
H11	3.1339	1.0893	2.2188	2.0431	3.2178	3.9545	3.6264	1.7873	2.4221	2.8711

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	102.310		C1	O5	C3	105.743
C2	C3	O5	104.150		C2	C3	H9	112.244
C2	C3	H10	112.186		C3	C2	O4	103.159
C3	C2	H8	111.234		C3	C2	H11	114.173
O4	C1	O5	106.929		O4	C1	H6	109.038
O4	C1	H7	110.275		O4	C2	H8	110.138
O4	C2	H11	108.292		O5	C1	H6	109.273
O5	C1	H7	110.112		O5	C3	H9	108.150
O5	C3	H10	110.411		H6	C1	H7	111.111
H8	C2	H11	109.607		H9	C3	H10	109.518

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability