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

using model chemistry: LSDA/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes C1 1A

Conformer 1 (C2)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at LSDA/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at LSDA/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-267.072557
Energy at 298.15K-267.080833
Nuclear repulsion energy195.999122
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 LSDA/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 3052 3019 11.63      
2 A 3020 2988 23.39      
3 A 2992 2960 28.98      
4 A 2951 2919 52.02      
5 A 2905 2874 43.53      
6 A 2824 2793 112.21      
7 A 1460 1444 2.00      
8 A 1448 1432 1.99      
9 A 1427 1411 4.78      
10 A 1355 1340 2.93      
11 A 1311 1297 0.23      
12 A 1286 1272 0.21      
13 A 1232 1219 8.15      
14 A 1185 1172 7.88      
15 A 1166 1153 9.14      
16 A 1158 1145 110.30      
17 A 1114 1102 22.74      
18 A 1096 1084 46.86      
19 A 1064 1052 23.72      
20 A 1007 997 34.85      
21 A 956 946 43.35      
22 A 941 931 43.74      
23 A 846 836 11.86      
24 A 736 728 0.88      
25 A 666 659 5.56      
26 A 302 299 9.82      
27 A 60 59 2.84      

Unscaled Zero Point Vibrational Energy (zpe) 19779.9 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 19564.3 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 LSDA/cc-pVTZ
ABC
0.26753 0.25529 0.14682

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.147 -0.117 0.162
C2 -1.040 -0.629 -0.046
C3 -0.803 0.863 0.150
O4 0.264 -1.176 -0.083
O5 0.520 1.036 -0.293
H6 1.354 -0.036 1.256
H7 2.080 -0.274 -0.398
H8 -1.545 -0.852 -1.000
H9 -0.890 1.137 1.221
H10 -1.465 1.506 -0.443
H11 -1.628 -1.066 0.778

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.25502.18221.40011.38931.11601.10003.02212.61593.13382.9963
C22.25501.52261.41432.29482.78843.15981.10212.17862.21251.1032
C32.18221.52262.31281.40642.58523.14762.19371.10841.09712.1893
O41.40011.41432.31282.23702.06852.05242.05362.89543.21122.0816
O51.38932.29481.40642.23702.06012.04012.88582.07122.04543.1907
H61.11602.78842.58522.06852.06011.82163.76232.53283.63463.1904
H71.10003.15983.14762.05242.04011.82163.71983.66543.96733.9701
H83.02211.10212.19372.05362.88583.76233.71983.05242.42421.7933
H92.61592.17861.10842.89542.07122.53283.66543.05241.79812.3651
H103.13382.21251.09713.21122.04543.63463.96732.42421.79812.8517
H112.99631.10322.18932.08163.19073.19043.97011.79332.36512.8517

picture of 1,3-Dioxolane state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 106.491 C1 O5 C3 102.624
C2 C3 O5 103.084 C2 C3 H9 110.815
C2 C3 H10 114.267 C3 C2 O4 103.843
C3 C2 H8 112.405 C3 C2 H11 111.981
O4 C1 O5 106.635 O4 C1 H6 110.080
O4 C1 H7 109.775 O4 C2 H8 108.751
O4 C2 H11 110.949 O5 C1 H6 110.159
O5 C1 H7 109.539 O5 C3 H9 110.335
O5 C3 H10 108.944 H6 C1 H7 110.572
H8 C2 H11 108.815 H9 C3 H10 109.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.082      
2 C -0.033      
3 C -0.098      
4 O -0.240      
5 O -0.222      
6 H 0.042      
7 H 0.102      
8 H 0.091      
9 H 0.089      
10 H 0.107      
11 H 0.081      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.080 0.415 0.713 1.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.495 -1.019 0.506
y -1.019 -34.158 0.418
z 0.506 0.418 -30.069
Traceless
 xyz
x 5.618 -1.019 0.506
y -1.019 -5.876 0.418
z 0.506 0.418 0.258
Polar
3z2-r20.515
x2-y27.662
xy-1.019
xz0.506
yz0.418


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.293 -0.100 0.088
y -0.100 5.986 0.117
z 0.088 0.117 5.857


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000