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

using model chemistry: HF/6-311G**

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 HF/6-311G**
Rotational Constants (cm-1) from geometry optimized at HF/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at HF/6-311G**
Rotational Constants (cm-1) from geometry optimized at HF/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-266.862493
Energy at 298.15K-266.871016
Nuclear repulsion energy196.589846
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 HF/6-311G**
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 3272 2973 49.84      
2 A 3261 2963 63.75      
3 A 3241 2945 59.48      
4 A 3191 2899 56.25      
5 A 3160 2871 92.48      
6 A 3149 2861 101.04      
7 A 1692 1537 5.10      
8 A 1660 1508 1.92      
9 A 1644 1494 2.93      
10 A 1577 1433 19.91      
11 A 1521 1382 7.31      
12 A 1476 1341 1.30      
13 A 1384 1258 9.80      
14 A 1351 1227 16.53      
15 A 1324 1203 79.10      
16 A 1307 1187 125.48      
17 A 1264 1148 28.87      
18 A 1244 1130 106.17      
19 A 1210 1099 49.20      
20 A 1080 981 36.75      
21 A 1059 962 48.15      
22 A 1020 926 12.33      
23 A 963 875 15.10      
24 A 809 735 0.64      
25 A 724 658 5.41      
26 A 266 241 9.46      
27 A 77 70 10.22      

Unscaled Zero Point Vibrational Energy (zpe) 21962.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 19952.7 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 HF/6-311G**
ABC
0.26597 0.25982 0.14602

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.181 -0.058 0.097
C2 -1.005 -0.683 -0.097
C3 -0.866 0.813 0.168
O4 0.317 -1.152 0.013
O5 0.447 1.066 -0.247
H6 1.563 0.025 1.114
H7 1.999 -0.172 -0.601
H8 -1.379 -0.879 -1.096
H9 -0.982 1.044 1.225
H10 -1.543 1.427 -0.408
H11 -1.635 -1.188 0.625

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.28162.22571.39641.38591.08901.08102.94112.67753.14323.0801
C22.28161.52501.40682.27822.92533.08831.08512.17482.19931.0830
C32.22571.52502.29841.40062.72263.12552.17341.08861.08042.1913
O41.39641.40682.29842.23712.03662.04112.04452.82493.20722.0462
O51.38592.27821.40062.23712.04432.01632.80002.05262.02913.1903
H61.08902.92532.72262.03662.04431.77973.78832.74383.73153.4550
H71.08103.08833.12552.04112.01631.77973.48643.70163.89083.9676
H82.94111.08512.17342.04452.80003.78833.48643.04062.41211.7669
H92.67752.17481.08862.82492.05262.74383.70163.04061.76892.4016
H103.14322.19931.08043.20722.02913.73153.89082.41211.76892.8126
H113.08011.08302.19132.04623.19033.45503.96761.76692.40162.8126

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 108.957 C1 O5 C3 106.019
C2 C3 O5 102.206 C2 C3 H9 111.547
C2 C3 H10 114.067 C3 C2 O4 103.174
C3 C2 H8 111.647 C3 C2 H11 113.240
O4 C1 O5 107.035 O4 C1 H6 109.431
O4 C1 H7 110.304 O4 C2 H8 109.586
O4 C2 H11 109.854 O5 C1 H6 110.812
O5 C1 H7 109.013 O5 C3 H9 110.475
O5 C3 H10 109.057 H6 C1 H7 110.196
H8 C2 H11 109.171 H9 C3 H10 109.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.348      
2 C 0.109      
3 C -0.001      
4 O -0.501      
5 O -0.466      
6 H 0.064      
7 H 0.084      
8 H 0.086      
9 H 0.089      
10 H 0.103      
11 H 0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.319 0.336 0.611 1.492
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.570 -0.563 0.342
y -0.563 -34.859 0.854
z 0.342 0.854 -29.353
Traceless
 xyz
x 6.536 -0.563 0.342
y -0.563 -7.397 0.854
z 0.342 0.854 0.861
Polar
3z2-r21.723
x2-y29.289
xy-0.563
xz0.342
yz0.854


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.007 -0.055 0.051
y -0.055 4.785 0.100
z 0.051 0.100 4.816


<r2> (average value of r2) Å2
<r2> 91.842
(<r2>)1/2 9.583