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

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-267.632436
Energy at 298.15K	-267.640783
HF Energy	-266.808292
Nuclear repulsion energy	193.896884

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/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	3158	3030	34.18
2	A	3153	3025	41.29
3	A	3116	2990	33.36
4	A	3064	2939	65.34
5	A	3032	2909	51.05
6	A	2973	2852	116.11
7	A	1549	1486	4.17
8	A	1530	1468	3.12
9	A	1515	1453	1.79
10	A	1446	1387	18.63
11	A	1389	1332	3.70
12	A	1354	1299	0.63
13	A	1286	1234	6.02
14	A	1237	1187	2.40
15	A	1232	1182	3.78
16	A	1208	1159	102.36
17	A	1168	1121	20.09
18	A	1136	1089	96.69
19	A	1108	1063	43.20
20	A	1020	978	24.65
21	A	989	949	54.02
22	A	964	925	19.36
23	A	866	831	8.04
24	A	751	720	1.36
25	A	706	678	5.85
26	A	302	290	11.52
27	A	47	45	3.05

Unscaled Zero Point Vibrational Energy (zpe) 20648.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19810.2 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/cc-pVDZ

A	B	C
0.26254	0.24879	0.14302

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.157	-0.089	0.175
C2	-0.845	0.857	0.128
C3	-1.027	-0.676	-0.020
O4	0.502	1.069	-0.277
O5	0.307	-1.179	-0.118
H6	2.105	-0.208	-0.371
H7	1.345	-0.026	1.272
H8	-0.992	1.174	1.181
H9	-1.572	-0.949	-0.941
H10	-1.553	-1.113	0.850
H11	-1.507	1.448	-0.524

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.2147	2.2700	1.4056	1.4128	1.1008	1.1151	2.6878	3.0712	2.9741	3.1539
C2	2.2147		1.5500	1.4226	2.3517	3.1762	2.6246	1.1098	2.2204	2.2136	1.1010
C3	2.2700	1.5500		2.3342	1.4293	3.1869	2.7790	2.2058	1.1042	1.1067	2.2347
O4	1.4056	1.4226	2.3342		2.2622	2.0522	2.0769	2.0902	2.9689	3.2020	2.0589
O5	1.4128	2.3517	1.4293	2.2622		2.0597	2.0831	2.9849	2.0643	2.0973	3.2182
H6	1.1008	3.1762	3.1869	2.0522	2.0597		1.8193	3.7297	3.7947	3.9612	3.9769
H7	1.1151	2.6246	2.7790	2.0769	2.0831	1.8193		2.6291	3.7766	3.1238	3.6791
H8	2.6878	1.1098	2.2058	2.0902	2.9849	3.7297	2.6291		3.0572	2.3777	1.8017
H9	3.0712	2.2204	1.1042	2.9689	2.0643	3.7947	3.7766	3.0572		1.7987	2.4341
H10	2.9741	2.2136	1.1067	3.2020	2.0973	3.9612	3.1238	2.3777	1.7987		2.9065
H11	3.1539	1.1010	2.2347	2.0589	3.2182	3.9769	3.6791	1.8017	2.4341	2.9065

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	103.088		C1	O5	C3	106.014
C2	C3	O5	104.177		C2	C3	H9	112.477
C2	C3	H10	111.784		C3	C2	O4	103.406
C3	C2	H8	110.973		C3	C2	H11	113.837
O4	C1	O5	106.772		O4	C1	H6	109.327
O4	C1	H7	110.436		O4	C2	H8	110.648
O4	C2	H11	108.676		O5	C1	H6	109.427
O5	C1	H7	110.432		O5	C3	H9	108.458
O5	C3	H10	110.948		H6	C1	H7	110.371
H8	C2	H11	109.162		H9	C3	H10	108.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability