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

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-268.307922
Energy at 298.15K-268.315971
Nuclear repulsion energy189.584498
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 B3LYP/LANL2DZ
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 3176 3053 40.08      
2 A 3153 3031 40.02      
3 A 3152 3029 34.67      
4 A 3078 2959 49.12      
5 A 3056 2938 63.46      
6 A 3046 2928 112.80      
7 A 1543 1484 1.15      
8 A 1529 1470 0.87      
9 A 1521 1462 4.63      
10 A 1403 1349 0.31      
11 A 1365 1312 0.63      
12 A 1347 1295 1.42      
13 A 1234 1186 7.61      
14 A 1208 1161 3.77      
15 A 1165 1120 15.88      
16 A 1150 1105 5.12      
17 A 1113 1070 16.56      
18 A 1075 1033 115.41      
19 A 1015 976 30.02      
20 A 957 920 8.79      
21 A 906 871 32.86      
22 A 891 856 11.56      
23 A 837 805 56.08      
24 A 696 669 0.16      
25 A 645 620 6.58      
26 A 237 228 10.37      
27 A 32 31 24.05      

Unscaled Zero Point Vibrational Energy (zpe) 20266.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19479.9 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 B3LYP/LANL2DZ
ABC
0.24556 0.24273 0.13527

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.244 -0.041 0.080
C2 -0.927 0.804 0.190
C3 -1.035 -0.702 -0.129
O4 0.443 1.129 -0.238
O5 0.344 -1.200 0.048
H6 2.018 -0.137 -0.686
H7 1.674 0.034 1.090
H8 -1.046 1.002 1.265
H9 -1.350 -0.878 -1.165
H10 -1.685 -1.248 0.560
H11 -1.606 1.433 -0.388

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.33192.38191.45341.46771.09331.09982.78172.99653.20413.2424
C22.33191.54291.47142.37703.21332.85721.09952.20052.21871.0918
C32.38191.54292.35551.47673.15453.05982.20171.09661.09402.2253
O41.45341.47142.35552.34882.07012.11582.11952.84643.28892.0764
O51.46772.37701.47672.34882.11482.09172.87462.10842.09323.3054
H61.09333.21333.15452.07012.11481.81683.80723.48214.06233.9606
H71.09982.85723.05982.11582.09171.81682.89233.88033.63363.8596
H82.78171.09952.20172.11952.87463.80722.89233.08702.44301.7980
H92.99652.20051.09662.84642.10843.48213.88033.08701.79612.4511
H103.20412.21871.09403.28892.09324.06233.63362.44301.79612.8456
H113.24241.09182.22532.07643.30543.96063.85961.79802.45112.8456

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 105.745 C1 O5 C3 107.986
C2 C3 O5 103.823 C2 C3 H9 111.838
C2 C3 H10 113.480 C3 C2 O4 102.758
C3 C2 H8 111.765 C3 C2 H11 114.168
O4 C1 O5 107.042 O4 C1 H6 107.917
O4 C1 H7 111.171 O4 C2 H8 110.220
O4 C2 H11 107.282 O5 C1 H6 110.483
O5 C1 H7 108.260 O5 C3 H9 109.137
O5 C3 H10 108.099 H6 C1 H7 111.867
H8 C2 H11 110.274 H9 C3 H10 110.147
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.113      
2 C -0.265      
3 C -0.241      
4 O -0.315      
5 O -0.327      
6 H 0.220      
7 H 0.199      
8 H 0.199      
9 H 0.205      
10 H 0.211      
11 H 0.226      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.591 0.342 0.663 1.757
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.553 -0.457 0.346
y -0.457 -36.372 1.268
z 0.346 1.268 -29.205
Traceless
 xyz
x 8.235 -0.457 0.346
y -0.457 -9.493 1.268
z 0.346 1.268 1.258
Polar
3z2-r22.516
x2-y211.819
xy-0.457
xz0.346
yz1.268


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.191 -0.048 0.023
y -0.048 4.883 0.037
z 0.023 0.037 4.470


<r2> (average value of r2) Å2
<r2> 97.227
(<r2>)1/2 9.860