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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-268.319591
Energy at 298.15K-268.327905
Nuclear repulsion energy194.611762
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 mPW1PW91/aug-cc-pVDZ
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 3159 3027 23.83      
2 A 3139 3008 32.82      
3 A 3116 2986 33.88      
4 A 3067 2939 57.72      
5 A 3033 2907 50.96      
6 A 2980 2855 112.75      
7 A 1533 1469 1.83      
8 A 1516 1453 0.86      
9 A 1501 1439 2.91      
10 A 1412 1353 5.61      
11 A 1373 1316 0.11      
12 A 1337 1282 1.08      
13 A 1271 1218 6.68      
14 A 1231 1179 4.47      
15 A 1206 1155 5.84      
16 A 1191 1141 105.32      
17 A 1154 1106 26.31      
18 A 1125 1078 73.77      
19 A 1087 1042 36.35      
20 A 1008 966 23.79      
21 A 980 939 38.48      
22 A 958 918 48.98      
23 A 874 838 9.52      
24 A 745 714 0.47      
25 A 687 659 5.39      
26 A 279 267 11.10      
27 A 55 53 4.21      

Unscaled Zero Point Vibrational Energy (zpe) 20507.4 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 19652.2 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 mPW1PW91/aug-cc-pVDZ
ABC
0.26268 0.25263 0.14372

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.171 -0.084 0.145
C2 -1.030 -0.664 -0.054
C3 -0.847 0.843 0.150
O4 0.301 -1.177 -0.063
O5 0.489 1.066 -0.273
H6 1.433 -0.011 1.219
H7 2.071 -0.210 -0.466
H8 -1.501 -0.901 -1.017
H9 -0.963 1.122 1.211
H10 -1.512 1.459 -0.462
H11 -1.608 -1.131 0.755

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.28472.22041.41191.40101.10721.09543.02612.67273.15373.0313
C22.28471.53181.42622.31252.84843.16101.09802.18982.21511.0983
C32.22041.53182.33251.41882.65853.16242.19811.10241.09412.1996
O41.41191.42622.33252.25992.06952.05672.05762.91613.22352.0775
O51.40102.31251.41882.25992.06792.04152.89482.07662.04743.2058
H61.10722.84842.65852.06952.06791.81243.79472.65053.69553.2737
H71.09543.16103.16242.05672.04151.81243.67963.71353.95213.9843
H83.02611.09802.19812.05762.89483.79473.67963.05702.42421.7904
H92.67272.18981.10242.91612.07662.65053.71353.05701.79222.3870
H103.15372.21511.09413.22352.04743.69553.95212.42421.79222.8628
H113.03131.09832.19962.07753.20583.27373.98431.79042.38702.8628

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 107.229 C1 O5 C3 103.890
C2 C3 O5 103.142 C2 C3 H9 111.421
C2 C3 H10 114.000 C3 C2 O4 104.039
C3 C2 H8 112.356 C3 C2 H11 112.460
O4 C1 O5 106.916 O4 C1 H6 109.891
O4 C1 H7 109.579 O4 C2 H8 108.514
O4 C2 H11 110.086 O5 C1 H6 110.522
O5 C1 H7 109.107 O5 C3 H9 110.274
O5 C3 H10 108.440 H6 C1 H7 110.743
H8 C2 H11 109.215 H9 C3 H10 109.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.209      
2 C 0.975      
3 C 0.782      
4 O -0.657      
5 O -0.622      
6 H -0.251      
7 H -0.316      
8 H -0.298      
9 H -0.286      
10 H -0.286      
11 H -0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.182 0.356 0.762 1.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.268 -0.763 0.499
y -0.763 -34.487 0.553
z 0.499 0.553 -29.805
Traceless
 xyz
x 5.878 -0.763 0.499
y -0.763 -6.451 0.553
z 0.499 0.553 0.573
Polar
3z2-r21.146
x2-y28.219
xy-0.763
xz0.499
yz0.553


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.401 -0.054 0.058
y -0.054 6.346 0.072
z 0.058 0.072 5.923


<r2> (average value of r2) Å2
<r2> 93.305
(<r2>)1/2 9.659