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

using model chemistry: B3LYP/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 B3LYP/6-31G**
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-31G**
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-31G**
 hartrees
Energy at 0K-268.351802
Energy at 298.15K-268.360008
Nuclear repulsion energy193.953732
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/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 3128 3005 29.40      
2 A 3101 2980 36.69      
3 A 3059 2939 70.84      
4 A 3021 2903 67.16      
5 A 3004 2886 44.77      
6 A 2978 2861 119.13      
7 A 1568 1506 5.51      
8 A 1535 1475 3.03      
9 A 1524 1464 1.42      
10 A 1443 1386 13.00      
11 A 1391 1336 7.95      
12 A 1352 1299 0.34      
13 A 1260 1210 5.53      
14 A 1239 1191 10.28      
15 A 1203 1156 49.70      
16 A 1177 1131 33.36      
17 A 1149 1104 21.75      
18 A 1139 1095 129.25      
19 A 1072 1030 39.33      
20 A 979 940 24.68      
21 A 956 919 26.96      
22 A 948 911 24.11      
23 A 901 866 24.74      
24 A 734 705 0.67      
25 A 652 627 3.85      
26 A 265 255 3.55      
27 A 35 34 12.45      

Unscaled Zero Point Vibrational Energy (zpe) 20406.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 19606.1 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/6-31G**
ABC
0.25920 0.25246 0.14268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.200 -0.050 0.061
C2 -0.888 0.796 0.199
C3 -1.002 -0.687 -0.149
O4 0.436 1.099 -0.234
O5 0.322 -1.170 0.081
H6 1.962 -0.160 -0.720
H7 1.683 0.030 1.049
H8 -1.001 0.963 1.281
H9 -1.289 -0.829 -1.201
H10 -1.697 -1.238 0.491
H11 -1.584 1.442 -0.342

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.25702.30141.41121.42361.09711.10272.71212.89723.16053.1836
C22.25701.52751.42552.31233.14392.81471.10102.18162.20871.0922
C32.30141.52752.29421.42813.06393.02632.18341.09921.09412.2153
O41.41121.42552.29422.29452.03802.08482.09242.76163.24632.0511
O51.42362.31231.42812.29452.08622.05682.78212.08722.06153.2613
H61.09713.14393.06392.03802.08621.80093.74763.35414.00223.9096
H71.10272.81473.02632.08482.05681.80092.85083.82543.65343.8211
H82.71211.10102.18342.09242.78213.74762.85083.07442.44011.7898
H92.89722.18161.09922.76162.08723.35413.82543.07441.78722.4455
H103.16052.20871.09413.24632.06154.00223.65342.44011.78722.8087
H113.18361.09222.21532.05113.26133.90963.82111.78982.44552.8087

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 105.434 C1 O5 C3 107.611
C2 C3 O5 102.896 C2 C3 H9 111.263
C2 C3 H10 113.785 C3 C2 O4 101.904
C3 C2 H8 111.297 C3 C2 H11 114.458
O4 C1 O5 108.071 O4 C1 H6 108.022
O4 C1 H7 111.465 O4 C2 H8 111.181
O4 C2 H11 108.388 O5 C1 H6 111.045
O5 C1 H7 108.338 O5 C3 H9 110.680
O5 C3 H10 108.915 H6 C1 H7 109.901
H8 C2 H11 109.391 H9 C3 H10 109.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.310      
2 C 0.024      
3 C 0.058      
4 O -0.493      
5 O -0.512      
6 H 0.102      
7 H 0.088      
8 H 0.100      
9 H 0.102      
10 H 0.107      
11 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.179 0.262 0.338 1.254
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.746 -0.443 0.140
y -0.443 -34.086 0.934
z 0.140 0.934 -29.459
Traceless
 xyz
x 6.026 -0.443 0.140
y -0.443 -6.484 0.934
z 0.140 0.934 0.457
Polar
3z2-r20.914
x2-y28.340
xy-0.443
xz0.140
yz0.934


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.476 -0.063 0.042
y -0.063 4.939 0.088
z 0.042 0.088 5.050


<r2> (average value of r2) Å2
<r2> 93.532
(<r2>)1/2 9.671