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

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-268.448939
Energy at 298.15K-268.457192
Nuclear repulsion energy194.199366
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/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 3113 3009 25.76      
2 A 3083 2980 39.75      
3 A 3066 2964 46.23      
4 A 3028 2927 56.61      
5 A 2991 2891 53.66      
6 A 2941 2842 116.89      
7 A 1549 1497 2.58      
8 A 1529 1478 1.39      
9 A 1515 1464 1.68      
10 A 1427 1379 6.32      
11 A 1375 1329 0.71      
12 A 1354 1308 0.25      
13 A 1269 1226 5.98      
14 A 1237 1195 3.76      
15 A 1202 1162 7.56      
16 A 1184 1144 46.97      
17 A 1151 1113 22.79      
18 A 1110 1073 136.10      
19 A 1051 1016 38.72      
20 A 974 941 30.00      
21 A 954 922 23.35      
22 A 930 899 56.18      
23 A 874 845 15.65      
24 A 738 713 0.24      
25 A 675 652 4.92      
26 A 268 259 9.76      
27 A 48 46 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 20315.6 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 19637.1 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 B3LYP/cc-pVTZ
ABC
0.26077 0.25214 0.14269

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.182 -0.078 0.129
C2 -0.857 0.836 0.162
C3 -1.031 -0.668 -0.073
O4 0.480 1.073 -0.268
O5 0.305 -1.180 -0.035
H6 2.054 -0.200 -0.513
H7 1.488 -0.002 1.184
H8 -0.970 1.092 1.222
H9 -1.465 -0.883 -1.051
H10 -1.635 -1.147 0.700
H11 -1.525 1.456 -0.432

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.23482.29951.40541.41861.08971.10042.68233.00883.06733.1614
C22.23481.53251.42432.33583.16272.69191.09632.19012.19721.0873
C32.29951.53252.31391.43143.15122.89252.18571.09201.09132.2105
O41.40541.42432.31392.27242.03912.06882.07932.86803.21572.0476
O51.41862.33581.43142.27242.06132.06682.89292.06342.07523.2339
H61.08973.16273.15122.03912.06131.79943.71813.62553.99753.9442
H71.10042.69192.89252.06882.06681.79942.69113.80713.36163.7164
H82.68231.09632.18572.07932.89293.71812.69113.05132.39311.7813
H93.00882.19011.09202.86802.06343.62553.80713.05131.77872.4205
H103.06732.19721.09133.21572.07523.99753.36162.39311.77872.8404
H113.16141.08732.21052.04763.23393.94423.71641.78132.42052.8404

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 104.324 C1 O5 C3 107.580
C2 C3 O5 103.960 C2 C3 H9 112.030
C2 C3 H10 112.652 C3 C2 O4 102.931
C3 C2 H8 111.418 C3 C2 H11 114.001
O4 C1 O5 107.159 O4 C1 H6 108.961
O4 C1 H7 110.705 O4 C2 H8 110.488
O4 C2 H11 108.476 O5 C1 H6 109.840
O5 C1 H7 109.618 O5 C3 H9 108.970
O5 C3 H10 109.965 H6 C1 H7 110.493
H8 C2 H11 109.327 H9 C3 H10 109.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.174     0.010
2 C -0.017     0.037
3 C 0.032     0.162
4 O -0.298     0.031
5 O -0.316     0.044
6 H 0.086     0.122
7 H 0.035     -0.417
8 H 0.070     -0.395
9 H 0.073     -0.001
10 H 0.069     0.042
11 H 0.092     0.365


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.157 0.360 0.647 1.374
CHELPG        
AIM        
ESP -1.138 0.379 0.649 1.363


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.268 -0.706 0.383
y -0.706 -34.455 0.596
z 0.383 0.596 -29.807
Traceless
 xyz
x 5.863 -0.706 0.383
y -0.706 -6.418 0.596
z 0.383 0.596 0.555
Polar
3z2-r21.110
x2-y28.187
xy-0.706
xz0.383
yz0.596


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.088 -0.057 0.071
y -0.057 5.815 0.100
z 0.071 0.100 5.579


<r2> (average value of r2) Å2
<r2> 93.649
(<r2>)1/2 9.677