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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-268.099858
Energy at 298.15K-268.108081
Nuclear repulsion energy193.232755
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 3051 3024 25.70      
2 A 3032 3005 37.22      
3 A 2999 2972 40.04      
4 A 2955 2928 68.51      
5 A 2915 2889 55.81      
6 A 2836 2810 131.12      
7 A 1486 1473 2.01      
8 A 1473 1459 1.70      
9 A 1457 1444 2.15      
10 A 1373 1361 8.14      
11 A 1320 1308 0.47      
12 A 1294 1282 0.04      
13 A 1230 1219 5.36      
14 A 1184 1173 1.66      
15 A 1170 1159 1.90      
16 A 1143 1132 43.99      
17 A 1111 1100 8.36      
18 A 1064 1054 125.10      
19 A 1013 1004 24.95      
20 A 953 945 35.62      
21 A 926 918 18.98      
22 A 900 892 78.33      
23 A 835 828 10.00      
24 A 717 710 0.68      
25 A 668 662 4.59      
26 A 299 296 10.47      
27 A 61 60 3.08      

Unscaled Zero Point Vibrational Energy (zpe) 19732.0 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19552.5 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 PBEPBE/6-311G**
ABC
0.26063 0.24705 0.14204

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)
C1 1.162 -0.107 0.172
C2 -1.047 -0.653 -0.033
C3 -0.832 0.869 0.140
O4 0.285 -1.194 -0.103
O5 0.520 1.065 -0.286
H6 1.362 -0.040 1.267
H7 2.098 -0.245 -0.387
H8 -1.569 -0.903 -0.971
H9 -0.951 1.170 1.200
H10 -1.483 1.490 -0.489
H11 -1.602 -1.090 0.815

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.28432.21991.42291.41261.11501.09943.06502.67423.15953.0031
C22.28431.54701.43922.33922.80533.19101.10182.20292.23421.1041
C32.21991.54702.35821.43102.62863.17832.21731.10811.09802.2105
O41.42291.43922.35822.27832.08972.06612.06762.96843.23702.1013
O51.41262.33921.43102.27832.08352.05282.95032.09372.05773.2187
H61.11502.80532.62862.08972.08351.82223.78712.61153.67683.1770
H71.09943.19103.17832.06612.05281.82223.77063.71723.98013.9815
H83.06501.10182.21732.06762.95033.78713.77063.06422.44241.7965
H92.67422.20291.10812.96842.09372.61153.71723.06421.79932.3827
H103.15952.23421.09803.23702.05773.67683.98012.44241.79932.8934
H113.00311.10412.21052.10133.21873.17703.98151.79652.38272.8934

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 105.904 C1 O5 C3 102.643
C2 C3 O5 103.460 C2 C3 H9 111.057
C2 C3 H10 114.207 C3 C2 O4 104.259
C3 C2 H8 112.583 C3 C2 H11 111.893
O4 C1 O5 106.934 O4 C1 H6 110.269
O4 C1 H7 109.331 O4 C2 H8 108.188
O4 C2 H11 110.736 O5 C1 H6 110.490
O5 C1 H7 108.979 O5 C3 H9 110.448
O5 C3 H10 108.191 H6 C1 H7 110.748
H8 C2 H11 109.052 H9 C3 H10 109.296
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 C 0.110      
2 C -0.047      
3 C -0.135      
4 O -0.336      
5 O -0.309      
6 H 0.096      
7 H 0.125      
8 H 0.124      
9 H 0.122      
10 H 0.134      
11 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.146 0.397 0.770 1.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.242 -0.926 0.576
y -0.926 -34.330 0.368
z 0.576 0.368 -29.927
Traceless
 xyz
x 5.886 -0.926 0.576
y -0.926 -6.246 0.368
z 0.576 0.368 0.359
Polar
3z2-r20.719
x2-y28.088
xy-0.926
xz0.576
yz0.368


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.949 -0.114 0.069
y -0.114 5.523 0.095
z 0.069 0.095 5.429


<r2> (average value of r2) Å2
<r2> 94.238
(<r2>)1/2 9.708