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

using model chemistry: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-268.267386
Energy at 298.15K-268.275679
Nuclear repulsion energy194.861807
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 B3PW91/6-31G(2df,p)
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 3123 3003 29.62      
2 A 3097 2978 42.88      
3 A 3079 2960 32.70      
4 A 3034 2917 66.17      
5 A 3002 2887 48.11      
6 A 2927 2814 113.68      
7 A 1542 1482 2.41      
8 A 1523 1465 2.38      
9 A 1509 1451 1.46      
10 A 1431 1376 10.41      
11 A 1373 1320 0.57      
12 A 1349 1297 0.50      
13 A 1272 1223 4.73      
14 A 1230 1182 3.01      
15 A 1217 1170 1.79      
16 A 1194 1148 92.36      
17 A 1158 1113 16.75      
18 A 1128 1084 102.50      
19 A 1088 1046 38.06      
20 A 1011 972 25.84      
21 A 973 935 50.82      
22 A 955 918 24.40      
23 A 862 829 6.84      
24 A 747 718 0.67      
25 A 702 675 5.20      
26 A 277 266 10.12      
27 A 51 49 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 20426.6 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 19638.1 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 B3PW91/6-31G(2df,p)
ABC
0.26456 0.25201 0.14385

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.504 1.429 -0.527
H2 -1.015 1.161 1.167
C3 -0.851 0.846 0.125
H4 -1.547 -0.956 -0.945
H5 -1.550 -1.119 0.829
C6 -1.019 -0.679 -0.025
O7 0.490 1.070 -0.262
O8 0.311 -1.171 -0.102
H9 2.084 -0.193 -0.415
H10 1.390 -0.025 1.243
C11 1.160 -0.082 0.161

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.78401.09232.42172.88682.22122.04393.19923.93933.69123.1392
H21.78401.10083.03702.36572.19282.07802.96743.73322.68252.6994
C31.09231.10082.20792.20051.54171.41422.33833.15972.65132.2148
H42.42173.03702.20791.78131.09572.95312.05143.74823.77863.0518
H52.88682.36572.20051.78131.09753.18502.08143.95083.16382.9772
C62.22122.19281.54171.09571.09752.32271.42003.16522.80002.2671
O72.04392.07801.41422.95313.18502.32272.25352.03882.06741.3979
O83.19922.96742.33832.05142.08141.42002.25352.04902.07031.4055
H93.93933.73323.15973.74823.95083.16522.03882.04901.80461.0943
H103.69122.68252.65133.77863.16382.80002.06742.07031.80461.1076
C113.13922.69942.21483.05182.97722.26711.39791.40551.09431.1076

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 35.965 C1 O5 C3 19.409
C2 C3 O5 84.580 C2 C3 H9 113.211
C2 C3 H10 79.686 C3 C2 O4 33.735
C3 C2 H8 45.861 C3 C2 H11 52.797
O4 C1 O5 37.951 O4 C1 H6 26.856
O4 C1 H7 82.328 O4 C2 H8 39.932
O4 C2 H11 63.965 O5 C1 H6 19.843
O5 C1 H7 78.426 O5 C3 H9 93.227
O5 C3 H10 80.817 H6 C1 H7 65.841
H8 C2 H11 28.215 H9 C3 H10 34.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.146      
2 H 0.123      
3 C -0.144      
4 H 0.136      
5 H 0.126      
6 C -0.117      
7 O -0.254      
8 O -0.273      
9 H 0.142      
10 H 0.100      
11 C 0.014      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.110 0.290 0.714 1.352
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.874 -0.682 0.495
y -0.682 -33.428 0.331
z 0.495 0.331 -29.150
Traceless
 xyz
x 5.415 -0.682 0.495
y -0.682 -5.916 0.331
z 0.495 0.331 0.501
Polar
3z2-r21.001
x2-y27.554
xy-0.682
xz0.495
yz0.331


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.630 -0.073 0.065
y -0.073 5.252 0.067
z 0.065 0.067 5.189


<r2> (average value of r2) Å2
<r2> 92.765
(<r2>)1/2 9.631