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

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBEPBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-268.026730
Energy at 298.15K-268.034833
Nuclear repulsion energy193.232064
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 PBEPBE/6-31G*
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 3068 3024 25.35      
2 A 3033 2989 37.30      
3 A 2992 2949 71.98      
4 A 2948 2906 76.46      
5 A 2929 2887 44.66      
6 A 2894 2852 124.30      
7 A 1527 1505 4.68      
8 A 1497 1475 2.89      
9 A 1482 1461 1.66      
10 A 1398 1378 11.18      
11 A 1349 1329 7.75      
12 A 1306 1288 0.18      
13 A 1229 1211 5.22      
14 A 1206 1189 8.64      
15 A 1163 1146 57.96      
16 A 1143 1127 12.73      
17 A 1113 1097 23.54      
18 A 1104 1089 111.99      
19 A 1033 1018 29.48      
20 A 962 948 24.41      
21 A 936 922 8.75      
22 A 923 909 45.86      
23 A 880 867 25.57      
24 A 712 702 0.55      
25 A 629 620 3.46      
26 A 274 270 4.22      
27 A 24 24 9.68      

Unscaled Zero Point Vibrational Energy (zpe) 19876.0 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19591.8 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 PBEPBE/6-31G*
ABC
0.25863 0.24924 0.14224

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.730 -1.208 0.494
H2 -1.318 -0.789 -1.211
C3 -1.018 -0.664 -0.150
H4 -0.950 0.973 1.306
H5 -1.559 1.491 -0.314
C6 -0.866 0.816 0.210
O7 0.297 -1.188 0.071
O8 0.460 1.093 -0.254
H9 1.652 0.005 1.086
H10 1.985 -0.197 -0.690
C11 1.194 -0.072 0.073

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.80301.10342.45532.82302.21902.07113.26353.64104.02853.1655
H21.80301.10913.09502.46262.19062.10032.76013.83703.39622.9112
C31.10341.10912.19272.22841.53051.43312.29843.01713.08732.3014
H42.45533.09502.19271.80691.11112.78402.10642.78463.73782.6852
H52.82302.46262.22841.80691.10093.28212.05863.80503.94413.1898
C62.21902.19061.53051.11111.10092.32041.43132.78583.15642.2470
O72.07112.10031.43312.78403.28212.32042.30952.06992.10011.4317
O83.26352.76012.29842.10642.05861.43132.30952.09782.04501.4155
H93.64103.83703.01712.78463.80502.78582.06992.09781.81821.1136
H104.02853.39623.08733.73783.94413.15642.10012.04501.81821.1064
C113.16552.91122.30142.68523.18982.24701.43171.41551.11361.1064

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 35.606 C1 O5 C3 21.357
C2 C3 O5 88.477 C2 C3 H9 130.985
C2 C3 H10 96.477 C3 C2 O4 29.061
C3 C2 H8 54.384 C3 C2 H11 46.942
O4 C1 O5 39.265 O4 C1 H6 26.896
O4 C1 H7 75.380 O4 C2 H8 41.681
O4 C2 H11 53.004 O5 C1 H6 21.192
O5 C1 H7 82.696 O5 C3 H9 91.745
O5 C3 H10 94.415 H6 C1 H7 65.381
H8 C2 H11 28.748 H9 C3 H10 34.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.159      
2 H 0.152      
3 C -0.079      
4 H 0.151      
5 H 0.170      
6 C -0.117      
7 O -0.447      
8 O -0.425      
9 H 0.136      
10 H 0.156      
11 C 0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.108 0.329 0.370 1.213
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.980 -0.603 0.141
y -0.603 -33.845 0.846
z 0.141 0.846 -29.558
Traceless
 xyz
x 5.722 -0.603 0.141
y -0.603 -6.076 0.846
z 0.141 0.846 0.355
Polar
3z2-r20.710
x2-y27.865
xy-0.603
xz0.141
yz0.846


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.668 -0.091 0.056
y -0.091 5.072 0.093
z 0.056 0.093 5.175


<r2> (average value of r2) Å2
<r2> 93.977
(<r2>)1/2 9.694