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

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-268.345183
Energy at 298.15K-268.353487
Nuclear repulsion energy194.885717
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/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 3120 3000 26.78      
2 A 3099 2980 35.72      
3 A 3075 2957 34.82      
4 A 3035 2918 62.63      
5 A 3000 2885 49.95      
6 A 2934 2821 115.75      
7 A 1540 1481 2.11      
8 A 1523 1465 1.20      
9 A 1509 1451 2.11      
10 A 1423 1369 6.69      
11 A 1371 1318 0.14      
12 A 1349 1297 0.30      
13 A 1273 1224 5.74      
14 A 1233 1186 2.95      
15 A 1215 1168 2.75      
16 A 1189 1143 78.61      
17 A 1154 1109 17.84      
18 A 1120 1077 112.26      
19 A 1075 1034 37.69      
20 A 999 961 29.19      
21 A 967 930 37.20      
22 A 948 912 48.21      
23 A 865 832 8.32      
24 A 743 714 0.61      
25 A 693 667 5.71      
26 A 278 267 11.12      
27 A 55 53 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 20392.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 19609.1 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/cc-pVTZ
ABC
0.26385 0.25277 0.14388

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.165 -0.081 0.156
C2 -0.851 0.842 0.134
C3 -1.023 -0.674 -0.035
O4 0.489 1.069 -0.267
O5 0.309 -1.172 -0.089
H6 2.079 -0.196 -0.427
H7 1.400 -0.018 1.232
H8 -0.996 1.145 1.179
H9 -1.529 -0.935 -0.967
H10 -1.567 -1.122 0.801
H11 -1.508 1.433 -0.502

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.21752.27491.39931.40811.09051.10332.68703.04122.99393.1415
C22.21751.53491.41702.33553.15922.64811.09732.19782.19441.0887
C32.27491.53492.31841.42383.16342.81222.18681.09221.09372.2116
O41.39931.41702.31842.25502.03812.06342.07422.92863.18862.0431
O51.40812.33551.42382.25502.04942.06632.94672.05122.07763.2031
H61.09053.15923.16342.03812.04941.80163.71963.72293.95753.9403
H71.10332.64812.81222.06342.06631.80162.66393.77613.19533.6833
H82.68701.09732.18682.07422.94673.71962.66393.03572.36841.7805
H93.04122.19781.09222.92862.05123.72293.77613.03571.77832.4133
H102.99392.19441.09373.18862.07763.95753.19532.36841.77832.8690
H113.14151.08872.21162.04313.20313.94033.68331.78052.41332.8690

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 103.883 C1 O5 C3 106.893
C2 C3 O5 104.196 C2 C3 H9 112.475
C2 C3 H10 112.110 C3 C2 O4 103.443
C3 C2 H8 111.279 C3 C2 H11 113.829
O4 C1 O5 106.881 O4 C1 H6 109.265
O4 C1 H7 110.520 O4 C2 H8 110.520
O4 C2 H11 108.539 O5 C1 H6 109.556
O5 C1 H7 110.137 O5 C3 H9 108.506
O5 C3 H10 110.548 H6 C1 H7 110.411
H8 C2 H11 109.080 H9 C3 H10 108.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.178 0.000    
2 C -0.010 0.000    
3 C 0.037 0.000    
4 O -0.282 0.000    
5 O -0.298 0.000    
6 H 0.080 0.000    
7 H 0.025 0.000    
8 H 0.065 0.000    
9 H 0.068 0.000    
10 H 0.058 0.000    
11 H 0.080 0.000    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.147 0.319 0.752 1.408
CHELPG 0.000 0.000 0.000 0.000
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.031 -0.714 0.518
y -0.714 -34.025 0.402
z 0.518 0.402 -29.531
Traceless
 xyz
x 5.746 -0.714 0.518
y -0.714 -6.243 0.402
z 0.518 0.402 0.497
Polar
3z2-r20.994
x2-y27.993
xy-0.714
xz0.518
yz0.402


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.000 -0.069 0.075
y -0.069 5.808 0.079
z 0.075 0.079 5.526


<r2> (average value of r2) Å2
<r2> 92.913
(<r2>)1/2 9.639