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

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-268.253446
Energy at 298.15K-268.261704
Nuclear repulsion energy195.052681
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 B1B95/6-31+G**
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 3158 3021 21.08      
2 A 3120 2985 26.19      
3 A 3117 2982 51.03      
4 A 3055 2923 55.75      
5 A 3025 2894 50.62      
6 A 2992 2862 109.10      
7 A 1547 1480 2.11      
8 A 1523 1457 1.36      
9 A 1506 1440 3.24      
10 A 1426 1364 10.28      
11 A 1383 1323 2.07      
12 A 1345 1287 1.01      
13 A 1271 1215 8.20      
14 A 1240 1186 14.47      
15 A 1204 1151 80.35      
16 A 1186 1134 57.53      
17 A 1154 1104 39.13      
18 A 1135 1086 52.93      
19 A 1090 1043 36.18      
20 A 1005 961 33.87      
21 A 973 931 36.62      
22 A 959 917 35.30      
23 A 896 857 18.11      
24 A 734 702 0.28      
25 A 650 622 4.98      
26 A 277 265 7.75      
27 A 47 45 10.38      

Unscaled Zero Point Vibrational Energy (zpe) 20507.6 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 19617.5 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 B1B95/6-31+G**
ABC
0.26287 0.25455 0.14481

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.182 -0.083 0.101
C2 -1.027 -0.650 -0.118
C3 -0.843 0.828 0.195
O4 0.286 -1.177 0.026
O5 0.473 1.065 -0.273
H6 1.554 0.003 1.135
H7 2.012 -0.224 -0.596
H8 -1.377 -0.804 -1.145
H9 -0.909 1.021 1.275
H10 -1.525 1.491 -0.337
H11 -1.700 -1.161 0.575

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.29162.22311.41621.40071.10151.09242.93642.64043.16203.1132
C22.29161.52201.42262.28452.94273.10571.09572.17912.20911.0927
C32.22311.52202.30771.41762.70363.14362.17821.09911.08972.1987
O41.41621.42262.30772.27012.05702.06692.06772.79723.24512.0607
O51.40072.28451.41762.27012.06812.03272.77102.07622.04393.2248
H61.10152.94272.70362.05702.06811.80403.79992.66893.72263.5008
H71.09243.10573.14362.06692.03271.80403.48163.68523.93864.0030
H82.93641.09572.17822.06772.77103.79993.48163.06732.43771.7863
H92.64042.17911.09912.79722.07622.66893.68523.06731.78882.4244
H103.16202.20911.08973.24512.04393.72263.93862.43771.78882.8104
H113.11321.09272.19872.06073.22483.50084.00301.78632.42442.8104

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 107.660 C1 O5 C3 104.148
C2 C3 O5 101.940 C2 C3 H9 111.457
C2 C3 H10 114.510 C3 C2 O4 103.148
C3 C2 H8 111.590 C3 C2 H11 113.453
O4 C1 O5 107.392 O4 C1 H6 108.941
O4 C1 H7 110.294 O4 C2 H8 109.699
O4 C2 H11 109.323 O5 C1 H6 110.926
O5 C1 H7 108.608 O5 C3 H9 110.536
O5 C3 H10 108.501 H6 C1 H7 110.627
H8 C2 H11 109.424 H9 C3 H10 109.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.075      
2 C -0.103      
3 C -0.129      
4 O -0.387      
5 O -0.356      
6 H 0.132      
7 H 0.146      
8 H 0.153      
9 H 0.151      
10 H 0.164      
11 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.275 0.417 0.613 1.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.888 -0.805 0.315
y -0.805 -34.927 0.996
z 0.315 0.996 -29.861
Traceless
 xyz
x 6.507 -0.805 0.315
y -0.805 -7.053 0.996
z 0.315 0.996 0.546
Polar
3z2-r21.093
x2-y29.040
xy-0.805
xz0.315
yz0.996


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.873 -0.070 0.069
y -0.070 5.768 0.081
z 0.069 0.081 5.632


<r2> (average value of r2) Å2
<r2> 92.878
(<r2>)1/2 9.637