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

using model chemistry: B3PW91/6-31+G**

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-268.262673
Energy at 298.15K-268.270929
Nuclear repulsion energy194.405223
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 B3PW91/6-31+G**
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 3147 3022 22.61      
2 A 3128 3003 34.02      
3 A 3102 2978 35.95      
4 A 3056 2934 57.16      
5 A 3019 2899 52.87      
6 A 2968 2849 113.12      
7 A 1544 1482 1.78      
8 A 1527 1466 1.47      
9 A 1511 1451 2.74      
10 A 1423 1367 10.75      
11 A 1379 1324 0.50      
12 A 1348 1294 0.52      
13 A 1273 1222 6.79      
14 A 1233 1183 4.70      
15 A 1206 1158 8.17      
16 A 1190 1142 88.79      
17 A 1155 1108 27.06      
18 A 1125 1080 95.09      
19 A 1082 1038 40.54      
20 A 997 957 33.16      
21 A 968 930 38.87      
22 A 948 910 49.90      
23 A 875 841 12.40      
24 A 738 708 0.54      
25 A 679 652 5.33      
26 A 283 272 12.53      
27 A 39 38 5.35      

Unscaled Zero Point Vibrational Energy (zpe) 20470.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19653.9 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 B3PW91/6-31+G**
ABC
0.26217 0.25186 0.14336

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.173 -0.090 0.143
C2 -0.843 0.848 0.156
C3 -1.035 -0.660 -0.060
O4 0.493 1.064 -0.276
O5 0.294 -1.181 -0.056
H6 2.067 -0.221 -0.471
H7 1.441 -0.015 1.213
H8 -0.950 1.120 1.217
H9 -1.496 -0.886 -1.028
H10 -1.625 -1.127 0.737
H11 -1.505 1.473 -0.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.22292.28971.40321.41501.09291.10492.66893.02163.04273.1561
C22.22291.53551.42082.33543.16272.65981.10062.19892.20271.0917
C32.28971.53552.31451.42813.16042.85772.19211.09591.09602.2181
O41.40321.42082.31452.26472.04112.06852.07792.88553.21212.0470
O51.41502.33541.42812.26472.05852.06942.90902.05892.07743.2303
H61.09293.16273.16042.04112.05851.80813.70843.66763.98933.9538
H71.10492.65982.85772.06852.06941.80812.64653.79543.29593.6936
H82.66891.10062.19212.07792.90903.70842.64653.05962.39491.7882
H93.02162.19891.09592.88552.05893.66763.79543.05961.78622.4298
H103.04272.20271.09603.21212.07743.98933.29592.39491.78622.8594
H113.15611.09172.21812.04703.23033.95383.69361.78822.42982.8594

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 103.840 C1 O5 C3 107.286
C2 C3 O5 103.940 C2 C3 H9 112.289
C2 C3 H10 112.591 C3 C2 O4 102.986
C3 C2 H8 111.453 C3 C2 H11 114.125
O4 C1 O5 106.949 O4 C1 H6 109.080
O4 C1 H7 110.558 O4 C2 H8 110.352
O4 C2 H11 108.410 O5 C1 H6 109.665
O5 C1 H7 109.800 O5 C3 H9 108.604
O5 C3 H10 110.081 H6 C1 H7 110.708
H8 C2 H11 109.305 H9 C3 H10 109.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.051      
2 C -0.132      
3 C -0.123      
4 O -0.341      
5 O -0.369      
6 H 0.153      
7 H 0.131      
8 H 0.152      
9 H 0.158      
10 H 0.153      
11 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.312 0.413 0.826 1.604
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.865 -0.867 0.532
y -0.867 -34.930 0.657
z 0.532 0.657 -29.871
Traceless
 xyz
x 6.536 -0.867 0.532
y -0.867 -7.062 0.657
z 0.532 0.657 0.526
Polar
3z2-r21.053
x2-y29.065
xy-0.867
xz0.532
yz0.657


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.866 -0.067 0.061
y -0.067 5.795 0.078
z 0.061 0.078 5.616


<r2> (average value of r2) Å2
<r2> 93.470
(<r2>)1/2 9.668