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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-267.940287
Energy at 298.15K	-267.948675
HF Energy	-266.892899
Nuclear repulsion energy	195.577424

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-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	3194	3033	16.69
2	A	3178	3018	29.37
3	A	3150	2991	29.07
4	A	3110	2953	46.48
5	A	3066	2911	42.20
6	A	3022	2869	95.44
7	A	1574	1494	2.50
8	A	1553	1475	1.12
9	A	1534	1457	2.55
10	A	1447	1374	5.66
11	A	1395	1325	0.64
12	A	1369	1300	0.34
13	A	1301	1235	6.48
14	A	1261	1198	2.52
15	A	1231	1169	4.01
16	A	1208	1147	70.28
17	A	1168	1109	23.94
18	A	1138	1080	100.86
19	A	1091	1036	39.94
20	A	1013	961	27.09
21	A	987	937	33.17
22	A	963	915	45.12
23	A	887	842	14.55
24	A	742	704	0.54
25	A	673	639	5.57
26	A	302	287	10.61
27	A	71	67	4.21

Unscaled Zero Point Vibrational Energy (zpe) 20814.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19761.1 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-pVTZ

A	B	C
0.26591	0.25390	0.14564

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.158	-0.105	0.152
C2	-0.817	0.854	0.169
C3	-1.041	-0.635	-0.067
O4	0.507	1.049	-0.295
O5	0.274	-1.185	-0.057
H6	2.057	-0.254	-0.432
H7	1.392	-0.020	1.217
H8	-0.886	1.096	1.229
H9	-1.492	-0.826	-1.034
H10	-1.644	-1.090	0.712
H11	-1.481	1.492	-0.397

Atom - Atom Distances (Å)

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		2.1956	2.2720	1.3984	1.4108	1.0821	1.0940	2.6040	2.9914	3.0221	3.1331
C2	2.1956		1.5231	1.4171	2.3231	3.1381	2.5970	1.0903	2.1732	2.1809	1.0808
C3	2.2720	1.5231		2.2988	1.4254	3.1420	2.8186	2.1678	1.0849	1.0850	2.1963
O4	1.3984	1.4171	2.2988		2.2588	2.0294	2.0527	2.0657	2.8390	3.1967	2.0400
O5	1.4108	2.3231	1.4254	2.2588		2.0454	2.0565	2.8641	2.0503	2.0684	3.2187
H6	1.0821	3.1381	3.1420	2.0294	2.0454		1.7933	3.6390	3.6445	3.9623	3.9456
H7	1.0940	2.5970	2.8186	2.0527	2.0565	1.7933		2.5369	3.7466	3.2584	3.6261
H8	2.6040	1.0903	2.1678	2.0657	2.8641	3.6390	2.5369		3.0310	2.3712	1.7765
H9	2.9914	2.1732	1.0849	2.8390	2.0503	3.6445	3.7466	3.0310		1.7728	2.4034
H10	3.0221	2.1809	1.0850	3.1967	2.0684	3.9623	3.2584	2.3712	1.7728		2.8144
H11	3.1331	1.0808	2.1963	2.0400	3.2187	3.9456	3.6261	1.7765	2.4034	2.8144

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O4	C2	102.486		C1	O5	C3	106.468
C2	C3	O5	103.930		C2	C3	H9	111.779
C2	C3	H10	112.394		C3	C2	O4	102.801
C3	C2	H8	111.014		C3	C2	H11	113.939
O4	C1	O5	107.040		O4	C1	H6	109.134
O4	C1	H7	110.293		O4	C2	H8	110.266
O4	C2	H11	108.764		O5	C1	H6	109.566
O5	C1	H7	109.731		O5	C3	H9	108.769
O5	C3	H10	110.222		H6	C1	H7	110.989
H8	C2	H11	109.820		H9	C3	H10	109.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability