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

using model chemistry: PBEPBE/3-21G

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 PBEPBE/3-21G
Rotational Constants (cm-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBEPBE/3-21G
Rotational Constants (cm-1) from geometry optimized at PBEPBE/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-266.551927
Energy at 298.15K-266.559970
Nuclear repulsion energy189.011082
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 PBEPBE/3-21G
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 3076 3048 31.12      
2 A 3071 3043 10.91      
3 A 2982 2955 88.39      
4 A 2963 2936 58.75      
5 A 2953 2926 3.78      
6 A 2937 2910 115.73      
7 A 1548 1534 4.82      
8 A 1504 1490 0.72      
9 A 1503 1489 2.41      
10 A 1363 1351 0.36      
11 A 1338 1325 10.20      
12 A 1288 1277 2.39      
13 A 1207 1196 5.50      
14 A 1168 1157 0.64      
15 A 1129 1119 30.92      
16 A 1097 1087 0.08      
17 A 1073 1063 8.86      
18 A 1026 1016 111.84      
19 A 981 972 12.61      
20 A 910 902 8.81      
21 A 893 885 0.86      
22 A 879 871 11.22      
23 A 831 823 45.15      
24 A 667 661 0.54      
25 A 599 594 5.22      
26 A 267 265 0.93      
27 A 51 50 22.75      

Unscaled Zero Point Vibrational Energy (zpe) 19649.8 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19471.0 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 PBEPBE/3-21G
ABC
0.24524 0.23959 0.13607

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.696 1.368 0.307
H2 1.120 0.800 -1.322
C3 0.972 0.734 -0.226
H4 1.117 -0.801 1.322
H5 1.695 -1.370 -0.306
C6 0.971 -0.735 0.226
O7 -0.381 1.182 0.179
O8 -0.381 -1.182 -0.180
H9 -1.867 -0.070 0.911
H10 -1.870 0.071 -0.908
C11 -1.243 0.000 0.001

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.81831.09992.46432.80612.22602.08833.32483.88953.98373.2555
H21.81831.10763.09102.46432.18512.15622.73563.82943.10472.8229
C31.09991.10762.18522.22611.53701.48152.34603.16252.99672.3441
H42.46433.09102.18521.81841.10762.73592.15633.10033.82862.8213
H52.80612.46432.22611.81841.09993.32502.08833.98193.89153.2556
C62.22602.18511.53701.10761.09992.34631.48152.99453.16342.3437
O72.08832.15621.48152.73593.32502.34632.39122.07722.15271.4738
O83.32482.73562.34602.15632.08831.48152.39122.15272.07701.4736
H93.88953.82943.16253.10033.98192.99452.07722.15271.82461.1063
H103.98373.10472.99673.82863.89153.16342.15272.07701.82461.1063
C113.25552.82292.34412.82133.25562.34371.47381.47361.10631.1063

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 36.025 C1 O5 C3 21.550
C2 C3 O5 88.727 C2 C3 H9 119.378
C2 C3 H10 85.093 C3 C2 O4 28.694
C3 C2 H8 58.055 C3 C2 H11 53.711
O4 C1 O5 39.703 O4 C1 H6 26.701
O4 C1 H7 73.351 O4 C2 H8 42.900
O4 C2 H11 56.768 O5 C1 H6 21.549
O5 C1 H7 84.223 O5 C3 H9 93.661
O5 C3 H10 95.196 H6 C1 H7 65.800
H8 C2 H11 30.696 H9 C3 H10 34.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.224      
2 H 0.210      
3 C -0.219      
4 H 0.210      
5 H 0.224      
6 C -0.219      
7 O -0.432      
8 O -0.432      
9 H 0.209      
10 H 0.209      
11 C 0.018      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.228 -0.003 0.003 1.228
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.310 -0.004 -0.001
y -0.004 -34.767 -1.081
z -0.001 -1.081 -29.522
Traceless
 xyz
x 6.835 -0.004 -0.001
y -0.004 -7.351 -1.081
z -0.001 -1.081 0.516
Polar
3z2-r21.033
x2-y29.457
xy-0.004
xz-0.001
yz-1.081


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.490 -0.001 -0.000
y -0.001 4.715 -0.040
z -0.000 -0.040 4.769


<r2> (average value of r2) Å2
<r2> 97.139
(<r2>)1/2 9.856