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

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-268.092120
Energy at 298.15K-268.100337
Nuclear repulsion energy193.303368
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/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 3053 3021 32.49      
2 A 3044 3013 42.66      
3 A 3008 2976 39.09      
4 A 2956 2925 81.49      
5 A 2921 2890 57.80      
6 A 2841 2812 138.25      
7 A 1502 1486 1.98      
8 A 1487 1472 1.62      
9 A 1474 1459 1.93      
10 A 1386 1372 9.85      
11 A 1331 1317 0.57      
12 A 1304 1290 0.02      
13 A 1240 1227 4.65      
14 A 1196 1184 1.95      
15 A 1186 1174 1.14      
16 A 1152 1140 40.96      
17 A 1122 1110 5.84      
18 A 1067 1056 133.13      
19 A 1018 1007 26.21      
20 A 957 947 35.07      
21 A 929 920 19.43      
22 A 905 896 83.84      
23 A 835 827 7.98      
24 A 719 712 0.89      
25 A 679 672 4.89      
26 A 301 297 10.56      
27 A 54 53 3.24      

Unscaled Zero Point Vibrational Energy (zpe) 19832.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19626.3 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/6-311G*
ABC
0.26128 0.24680 0.14206

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.486 1.464 -0.533
H2 -0.989 1.190 1.173
C3 -0.842 0.864 0.125
H4 -1.585 -0.948 -0.930
H5 -1.555 -1.097 0.859
C6 -1.037 -0.667 -0.017
O7 0.515 1.071 -0.277
O8 0.298 -1.188 -0.125
H9 2.105 -0.223 -0.364
H10 1.337 -0.042 1.279
C11 1.158 -0.100 0.180

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.79791.09842.44652.91602.23812.05473.22213.97093.67703.1532
H21.79791.10793.05762.37702.20592.09232.99913.73282.63452.6943
C31.09841.10792.22402.21211.54961.43032.36063.17922.62752.2210
H42.44653.05762.22401.79561.10152.98552.06233.80273.77363.0782
H52.91602.37702.21211.79561.10473.20582.10023.95683.10742.9693
C62.23812.20591.54961.10151.10472.34481.43753.19232.77632.2758
O72.05472.09231.43032.98553.20582.34482.27462.05242.08231.4120
O83.22212.99912.36062.06232.10021.43752.27462.06192.08861.4197
H93.97093.73283.17923.80273.95683.19232.05242.06191.82271.0992
H103.67702.63452.62753.77363.10742.77632.08232.08861.82271.1150
C113.15322.69432.22103.07822.96932.27581.41201.41971.09921.1150

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 36.013 C1 O5 C3 19.111
C2 C3 O5 84.486 C2 C3 H9 111.649
C2 C3 H10 78.197 C3 C2 O4 33.797
C3 C2 H8 45.598 C3 C2 H11 53.466
O4 C1 O5 37.864 O4 C1 H6 26.725
O4 C1 H7 82.606 O4 C2 H8 39.801
O4 C2 H11 64.348 O5 C1 H6 19.658
O5 C1 H7 78.214 O5 C3 H9 92.671
O5 C3 H10 79.385 H6 C1 H7 66.055
H8 C2 H11 28.234 H9 C3 H10 34.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.223      
2 H 0.206      
3 C -0.319      
4 H 0.212      
5 H 0.200      
6 C -0.240      
7 O -0.282      
8 O -0.303      
9 H 0.214      
10 H 0.178      
11 C -0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.179 0.350 0.784 1.458
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.279 -0.862 0.611
y -0.862 -34.421 0.286
z 0.611 0.286 -29.933
Traceless
 xyz
x 5.898 -0.862 0.611
y -0.862 -6.315 0.286
z 0.611 0.286 0.417
Polar
3z2-r20.834
x2-y28.142
xy-0.862
xz0.611
yz0.286


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.852 -0.105 0.062
y -0.105 5.436 0.082
z 0.062 0.082 5.367


<r2> (average value of r2) Å2
<r2> 94.240
(<r2>)1/2 9.708