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

using model chemistry: B3PW91/6-31G*

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-268.244635
Energy at 298.15K-268.252867
Nuclear repulsion energy194.705082
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*
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 3150 3013 27.73      
2 A 3116 2982 39.61      
3 A 3091 2957 67.76      
4 A 3042 2910 66.13      
5 A 3020 2889 50.29      
6 A 2991 2861 118.18      
7 A 1579 1511 4.95      
8 A 1548 1481 2.75      
9 A 1533 1467 1.68      
10 A 1451 1388 12.45      
11 A 1398 1338 7.01      
12 A 1357 1298 0.30      
13 A 1274 1218 5.51      
14 A 1251 1197 12.48      
15 A 1213 1161 72.96      
16 A 1190 1139 43.05      
17 A 1161 1111 55.67      
18 A 1151 1101 63.20      
19 A 1095 1048 39.38      
20 A 1004 960 26.11      
21 A 975 933 40.01      
22 A 963 921 15.25      
23 A 909 870 21.03      
24 A 741 709 0.30      
25 A 655 627 4.22      
26 A 270 258 5.11      
27 A 37 36 10.56      

Unscaled Zero Point Vibrational Energy (zpe) 20581.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19690.4 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*
ABC
0.26205 0.25366 0.14403

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.188 -0.067 0.078
C2 -0.864 0.812 0.198
C3 -1.011 -0.669 -0.136
O4 0.454 1.083 -0.251
O5 0.303 -1.174 0.058
H6 1.981 -0.190 -0.669
H7 1.629 0.013 1.086
H8 -0.958 0.990 1.281
H9 -1.328 -0.814 -1.179
H10 -1.702 -1.202 0.526
H11 -1.553 1.469 -0.339

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.23562.29011.40341.41711.09651.10372.67772.90963.13673.1691
C22.23561.52481.41832.30743.13892.76451.10182.18052.20571.0926
C32.29011.52482.28661.42133.07732.98822.18191.09941.09502.2144
O41.40341.41832.28662.28272.03222.07682.08532.76323.23582.0450
O51.41712.30741.42132.28272.07672.05522.78682.07802.05873.2533
H61.09653.13893.07732.03222.07671.80183.71963.40584.00203.9180
H71.10372.76452.98822.07682.05521.80182.77213.81533.58933.7779
H82.67771.10182.18192.08532.78683.71962.77213.07272.43451.7909
H92.90962.18051.09942.76322.07803.40583.81533.07271.78772.4432
H103.13672.20571.09503.23582.05874.00203.58932.43451.78772.8115
H113.16911.09262.21442.04503.25333.91803.77791.79092.44322.8115

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 104.800 C1 O5 C3 107.571
C2 C3 O5 103.052 C2 C3 H9 111.346
C2 C3 H10 113.677 C3 C2 O4 101.897
C3 C2 H8 111.323 C3 C2 H11 114.557
O4 C1 O5 108.063 O4 C1 H6 108.137
O4 C1 H7 111.306 O4 C2 H8 111.056
O4 C2 H11 108.373 O5 C1 H6 110.773
O5 C1 H7 108.596 O5 C3 H9 110.395
O5 C3 H10 109.110 H6 C1 H7 109.958
H8 C2 H11 109.402 H9 C3 H10 109.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.168      
2 C -0.121      
3 C -0.078      
4 O -0.472      
5 O -0.496      
6 H 0.168      
7 H 0.147      
8 H 0.163      
9 H 0.165      
10 H 0.171      
11 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.185 0.328 0.427 1.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.563 -0.598 0.189
y -0.598 -33.923 0.881
z 0.189 0.881 -29.295
Traceless
 xyz
x 6.046 -0.598 0.189
y -0.598 -6.494 0.881
z 0.189 0.881 0.449
Polar
3z2-r20.897
x2-y28.360
xy-0.598
xz0.189
yz0.881


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.357 -0.075 0.058
y -0.075 4.869 0.097
z 0.058 0.097 5.002


<r2> (average value of r2) Å2
<r2> 92.830
(<r2>)1/2 9.635