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

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-266.865182
Energy at 298.15K-266.873361
Nuclear repulsion energy192.102754
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 LSDA/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 3104 3041 19.13      
2 A 3101 3038 6.87      
3 A 3022 2960 57.89      
4 A 2978 2918 63.50      
5 A 2970 2910 14.97      
6 A 2963 2903 85.90      
7 A 1513 1482 0.96      
8 A 1477 1447 7.00      
9 A 1476 1446 0.33      
10 A 1359 1332 0.27      
11 A 1332 1305 3.15      
12 A 1304 1277 1.42      
13 A 1217 1192 9.29      
14 A 1172 1148 1.02      
15 A 1146 1123 57.81      
16 A 1116 1093 0.04      
17 A 1095 1073 11.50      
18 A 1073 1051 106.17      
19 A 1013 993 17.17      
20 A 957 938 6.99      
21 A 930 911 6.88      
22 A 910 892 20.17      
23 A 858 840 55.62      
24 A 699 684 0.18      
25 A 620 607 6.92      
26 A 287 281 1.18      
27 A 72 70 27.57      

Unscaled Zero Point Vibrational Energy (zpe) 19880.7 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 19477.1 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 LSDA/6-31G
ABC
0.25134 0.25044 0.14092

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.229 -0.000 0.000
C2 -0.959 -0.725 -0.213
C3 -0.959 0.725 0.213
O4 0.374 -1.148 0.178
O5 0.374 1.148 -0.178
H6 1.856 0.081 0.908
H7 1.856 -0.082 -0.907
H8 -1.104 -0.819 -1.308
H9 -1.103 0.819 1.308
H10 -1.678 1.365 -0.319
H11 -1.678 -1.364 0.319

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.31492.31481.44271.44261.10611.10612.79712.79663.22713.2271
C22.31491.51151.45182.29903.13512.97021.10852.17212.21251.0994
C32.31481.51152.29911.45182.96953.13542.17201.10851.09942.2124
O41.44271.45182.29912.32342.05932.12442.12102.70693.28172.0678
O51.44262.29901.45182.32342.12442.05932.70692.12112.06783.2816
H61.10613.13512.96952.05932.12441.82293.80513.07523.95423.8629
H71.10612.97023.13542.12442.05931.82293.07663.80493.86363.9548
H82.79711.10852.17202.12102.70693.80513.07663.08632.46481.8096
H92.79662.17211.10852.70692.12113.07523.80493.08631.80962.4648
H103.22712.21251.09943.28172.06783.95423.86362.46481.80962.8027
H113.22711.09942.21242.06783.28163.86293.95481.80962.46482.8027

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 106.219 C1 O5 C3 106.213
C2 C3 O5 101.745 C2 C3 H9 111.066
C2 C3 H10 114.949 C3 C2 O4 101.749
C3 C2 H8 111.066 C3 C2 H11 114.947
O4 C1 O5 107.271 O4 C1 H6 107.053
O4 C1 H7 112.247 O4 C2 H8 111.170
O4 C2 H11 107.492 O5 C1 H6 112.248
O5 C1 H7 107.053 O5 C3 H9 111.170
O5 C3 H10 107.491 H6 C1 H7 110.977
H8 C2 H11 110.086 H9 C3 H10 110.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.080      
2 C -0.146      
3 C -0.146      
4 O -0.452      
5 O -0.452      
6 H 0.183      
7 H 0.183      
8 H 0.180      
9 H 0.180      
10 H 0.195      
11 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.392 0.001 0.001 1.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.189 -0.001 0.000
y -0.001 -35.554 1.413
z 0.000 1.413 -29.663
Traceless
 xyz
x 7.420 -0.001 0.000
y -0.001 -8.128 1.413
z 0.000 1.413 0.708
Polar
3z2-r21.416
x2-y210.365
xy-0.001
xz0.000
yz1.413


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.679 -0.000 0.000
y -0.000 4.948 0.041
z 0.000 0.041 5.047


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000