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

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2/cc-pVTZ

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

Geometric Data calculated at MP2/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-267.866187
Energy at 298.15K	-267.874553
HF Energy	-266.892248
Nuclear repulsion energy	194.895426

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/cc-pVTZ

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	3186	3025	19.82
2	A	3171	3011	28.16
3	A	3148	2989	26.20
4	A	3093	2937	47.38
5	A	3058	2904	43.07
6	A	3009	2857	97.48
7	A	1563	1484	2.64
8	A	1543	1465	1.08
9	A	1524	1447	2.29
10	A	1437	1365	6.17
11	A	1386	1316	0.56
12	A	1360	1291	0.35
13	A	1290	1225	6.33
14	A	1251	1188	2.33
15	A	1223	1161	3.40
16	A	1201	1141	65.45
17	A	1164	1105	21.93
18	A	1129	1072	105.98
19	A	1082	1028	41.32
20	A	1005	954	27.91
21	A	980	930	31.98
22	A	956	908	45.64
23	A	880	836	13.62
24	A	736	699	0.57
25	A	673	639	5.65
26	A	300	285	10.78
27	A	69	65	4.05

Unscaled Zero Point Vibrational Energy (zpe) 20708.2 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 19662.4 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/cc-pVTZ

A	B	C
0.26432	0.25189	0.14455

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	-0.107	0.156
C2	-0.820	0.859	0.164
C3	-1.044	-0.638	-0.060
O4	0.512	1.053	-0.294
O5	0.275	-1.189	-0.065
H6	2.066	-0.256	-0.423
H7	1.387	-0.025	1.227
H8	-0.896	1.115	1.224
H9	-1.509	-0.840	-1.024
H10	-1.639	-1.091	0.731
H11	-1.481	1.495	-0.416

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2028	2.2774	1.4024	1.4146	1.0860	1.0979	2.6196	3.0083	3.0220	3.1411
C2	2.2028		1.5301	1.4219	2.3336	3.1493	2.6040	1.0938	2.1843	2.1903	1.0849
C3	2.2774	1.5301		2.3099	1.4302	3.1550	2.8183	2.1781	1.0886	1.0891	2.2061
O4	1.4024	1.4219	2.3099		2.2656	2.0358	2.0590	2.0721	2.8634	3.2057	2.0453
O5	1.4146	2.3336	1.4302	2.2656		2.0508	2.0638	2.8884	2.0553	2.0757	3.2267
H6	1.0860	3.1493	3.1550	2.0358	2.0508		1.7995	3.6566	3.6720	3.9698	3.9560
H7	1.0979	2.6040	2.8183	2.0590	2.0638	1.7995		2.5517	3.7569	3.2460	3.6374
H8	2.6196	1.0938	2.1781	2.0721	2.8884	3.6566	2.5517		3.0415	2.3795	1.7819
H9	3.0083	2.1843	1.0886	2.8634	2.0553	3.6720	3.7569	3.0415		1.7782	2.4133
H10	3.0220	2.1903	1.0891	3.2057	2.0757	3.9698	3.2460	2.3795	1.7782		2.8341
H11	3.1411	1.0849	2.2061	2.0453	3.2267	3.9560	3.6374	1.7819	2.4133	2.8341

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	102.511		C1	O5	C3	106.365
C2	C3	O5	104.003		C2	C3	H9	111.947
C2	C3	H10	112.402		C3	C2	O4	102.921
C3	C2	H8	111.132		C3	C2	H11	113.969
O4	C1	O5	107.076		O4	C1	H6	109.138
O4	C1	H7	110.277		O4	C2	H8	110.231
O4	C2	H11	108.604		O5	C1	H6	109.493
O5	C1	H7	109.804		O5	C3	H9	108.612
O5	C3	H10	110.224		H6	C1	H7	110.967
H8	C2	H11	109.748		H9	C3	H10	109.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability