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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/CEP-121G*
 hartrees
Energy at 0K-52.499938
Energy at 298.15K-52.508148
Nuclear repulsion energy107.705538
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/CEP-121G*
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 3110 3015 46.48      
2 A 3106 3011 56.94      
3 A 3076 2981 34.01      
4 A 3021 2929 97.37      
5 A 2994 2902 58.80      
6 A 2932 2842 139.41      
7 A 1548 1501 2.26      
8 A 1532 1485 3.05      
9 A 1521 1475 1.10      
10 A 1430 1387 19.68      
11 A 1373 1331 1.47      
12 A 1343 1302 0.16      
13 A 1261 1222 4.11      
14 A 1223 1185 2.53      
15 A 1215 1178 1.09      
16 A 1180 1144 59.54      
17 A 1150 1115 6.71      
18 A 1098 1064 150.70      
19 A 1050 1018 42.19      
20 A 973 943 31.69      
21 A 941 912 48.07      
22 A 926 898 52.36      
23 A 843 818 5.83      
24 A 724 702 1.04      
25 A 695 674 5.55      
26 A 286 277 13.01      
27 A 32 31 3.46      

Unscaled Zero Point Vibrational Energy (zpe) 20291.7 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 19670.8 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/CEP-121G*
ABC
0.25799 0.24561 0.14016

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.182 -0.045 0.164
C2 -0.893 0.826 0.103
C3 -1.001 -0.727 -0.003
O4 0.468 1.102 -0.271
O5 0.366 -1.172 -0.140
H6 2.122 -0.116 -0.392
H7 1.373 0.010 1.255
H8 -1.083 1.171 1.133
H9 -1.555 -1.058 -0.890
H10 -1.461 -1.167 0.894
H11 -1.551 1.365 -0.585

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.25092.29301.41931.42471.09511.10842.74723.10252.96233.1653
C22.25091.56091.43782.37413.19772.66931.10212.23042.21841.0945
C32.29301.56092.36101.44363.20602.78562.21371.09651.09982.2401
O41.41931.43782.36102.28012.05832.08332.09323.02283.19772.0602
O51.42472.37411.44362.28012.06492.08743.03492.06452.09873.2107
H61.09513.19773.20602.05832.06491.81373.77613.82803.94913.9658
H71.10842.66932.78562.08332.08741.81372.71953.78273.08953.7111
H82.74721.10212.21372.09323.03493.77612.71953.04662.38071.7912
H93.10252.23041.09653.02282.06453.82803.78273.04661.78952.4417
H102.96232.21841.09983.19772.09873.94913.08952.38071.78952.9338
H113.16531.09452.24012.06023.21073.96583.71111.79122.44172.9338

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 103.961 C1 O5 C3 106.148
C2 C3 O5 104.342 C2 C3 H9 112.976
C2 C3 H10 111.811 C3 C2 O4 103.797
C3 C2 H8 111.297 C3 C2 H11 113.893
O4 C1 O5 106.586 O4 C1 H6 109.218
O4 C1 H7 110.413 O4 C2 H8 110.299
O4 C2 H11 108.125 O5 C1 H6 109.367
O5 C1 H7 110.360 O5 C3 H9 107.955
O5 C3 H10 110.480 H6 C1 H7 110.797
H8 C2 H11 109.253 H9 C3 H10 109.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.054      
2 C -0.163      
3 C -0.166      
4 O -0.275      
5 O -0.270      
6 H 0.173      
7 H 0.121      
8 H 0.146      
9 H 0.162      
10 H 0.146      
11 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.332 0.247 0.913 1.634
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.855 -0.444 0.676
y -0.444 -34.785 0.317
z 0.676 0.317 -29.861
Traceless
 xyz
x 6.468 -0.444 0.676
y -0.444 -6.926 0.317
z 0.676 0.317 0.459
Polar
3z2-r20.917
x2-y28.929
xy-0.444
xz0.676
yz0.317


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.941 -0.035 0.052
y -0.035 5.504 0.064
z 0.052 0.064 5.484


<r2> (average value of r2) Å2
<r2> 80.022
(<r2>)1/2 8.946