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

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-267.599834
Energy at 298.15K	-267.608205
HF Energy	-266.808493
Nuclear repulsion energy	194.202698

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/cc-pVDZ

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	3195	3036	27.10
2	A	3188	3030	38.16
3	A	3155	2999	30.93
4	A	3095	2941	55.74
5	A	3061	2909	49.68
6	A	2997	2848	116.92
7	A	1548	1471	4.14
8	A	1529	1453	2.23
9	A	1511	1436	2.03
10	A	1440	1369	13.81
11	A	1383	1315	2.25
12	A	1351	1284	0.61
13	A	1286	1223	6.01
14	A	1239	1178	0.99
15	A	1225	1165	3.04
16	A	1203	1143	82.61
17	A	1164	1106	19.85
18	A	1131	1075	101.21
19	A	1095	1040	43.15
20	A	1016	966	27.85
21	A	987	938	45.79
22	A	964	917	30.77
23	A	873	830	10.34
24	A	744	707	0.99
25	A	692	657	5.17
26	A	312	297	11.12
27	A	59	56	3.03

Unscaled Zero Point Vibrational Energy (zpe) 20720.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 19692.8 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/cc-pVDZ

A	B	C
0.26356	0.24928	0.14374

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.152	-0.109	0.172
C2	-0.821	0.868	0.145
C3	-1.042	-0.648	-0.037
O4	0.519	1.056	-0.292
O5	0.281	-1.189	-0.099
H6	2.092	-0.252	-0.378
H7	1.349	-0.035	1.264
H8	-0.929	1.159	1.208
H9	-1.561	-0.884	-0.980
H10	-1.606	-1.087	0.803
H11	-1.483	1.492	-0.471

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2024	2.2692	1.4042	1.4139	1.0982	1.1126	2.6477	3.0475	2.9944	3.1493
C2	2.2024		1.5427	1.4224	2.3461	3.1651	2.6035	1.1071	2.2090	2.2072	1.0980
C3	2.2692	1.5427		2.3251	1.4303	3.1773	2.7899	2.1966	1.1016	1.1032	2.2277
O4	1.4042	1.4224	2.3251		2.2656	2.0478	2.0735	2.0868	2.9263	3.2108	2.0567
O5	1.4139	2.3461	1.4303	2.2656		2.0580	2.0805	2.9460	2.0640	2.0940	3.2303
H6	1.0982	3.1651	3.1773	2.0478	2.0580		1.8159	3.6921	3.7555	3.9712	3.9788
H7	1.1126	2.6035	2.7899	2.0735	2.0805	1.8159		2.5719	3.7709	3.1702	3.6550
H8	2.6477	1.1071	2.1966	2.0868	2.9460	3.6921	2.5719		3.0586	2.3801	1.7986
H9	3.0475	2.2090	1.1016	2.9263	2.0640	3.7555	3.7709	3.0586		1.7950	2.4311
H10	2.9944	2.2072	1.1032	3.2108	2.0940	3.9712	3.1702	2.3801	1.7950		2.8793
H11	3.1493	1.0980	2.2277	2.0567	3.2303	3.9788	3.6550	1.7986	2.4311	2.8793

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	102.364		C1	O5	C3	105.844
C2	C3	O5	104.146		C2	C3	H9	112.241
C2	C3	H10	111.994		C3	C2	O4	103.212
C3	C2	H8	110.922		C3	C2	H11	113.988
O4	C1	O5	107.015		O4	C1	H6	109.226
O4	C1	H7	110.409		O4	C2	H8	110.556
O4	C2	H11	108.694		O5	C1	H6	109.374
O5	C1	H7	110.300		O5	C3	H9	108.520
O5	C3	H10	110.825		H6	C1	H7	110.445
H8	C2	H11	109.307		H9	C3	H10	109.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability