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

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-268.302310
Energy at 298.15K-268.310629
Nuclear repulsion energy195.296610
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 mPW1PW91/6-31G(2df,p)
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 3144 3001 27.59      
2 A 3117 2976 39.48      
3 A 3100 2959 32.03      
4 A 3054 2915 60.39      
5 A 3022 2885 47.56      
6 A 2950 2816 111.47      
7 A 1551 1481 2.41      
8 A 1533 1463 2.09      
9 A 1518 1450 1.71      
10 A 1441 1376 10.43      
11 A 1384 1321 0.63      
12 A 1358 1296 0.59      
13 A 1283 1224 5.14      
14 A 1239 1183 3.61      
15 A 1225 1169 2.23      
16 A 1206 1151 107.65      
17 A 1167 1114 18.89      
18 A 1140 1089 89.03      
19 A 1104 1054 37.44      
20 A 1024 977 25.34      
21 A 986 941 54.31      
22 A 965 922 18.52      
23 A 869 830 7.29      
24 A 753 719 0.70      
25 A 704 672 5.30      
26 A 278 265 10.18      
27 A 53 50 2.74      

Unscaled Zero Point Vibrational Energy (zpe) 20582.8 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 19650.4 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 mPW1PW91/6-31G(2df,p)
ABC
0.26566 0.25323 0.14453

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.501 1.434 -0.515
H2 -1.002 1.154 1.173
C3 -0.846 0.846 0.129
H4 -1.539 -0.943 -0.955
H5 -1.558 -1.116 0.816
C6 -1.019 -0.675 -0.030
O7 0.491 1.066 -0.264
O8 0.307 -1.169 -0.096
H9 2.078 -0.198 -0.420
H10 1.393 -0.024 1.237
C11 1.158 -0.084 0.158

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.78171.09062.41752.87722.21702.04073.19683.93443.68363.1346
H21.78171.09923.03472.36442.18872.07332.95253.72142.66952.6879
C31.09061.09922.20272.19701.53831.41072.33213.15292.64532.2093
H42.41753.03472.20271.77901.09422.93752.04833.73113.77383.0412
H52.87722.36442.19701.77901.09573.18182.07663.94863.17472.9792
C62.21702.18871.53831.09421.09572.31591.41663.15772.80102.2637
O72.04072.07331.41072.93753.18182.31592.24852.03492.06281.3946
O83.19682.95252.33212.04832.07661.41662.24852.04562.06561.4024
H93.93443.72143.15293.73113.94863.15772.03492.04561.80161.0926
H103.68362.66952.64533.77383.17472.80102.06282.06561.80161.1057
C113.13462.68792.20933.04122.97922.26371.39461.40241.09261.1057

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 35.943 C1 O5 C3 19.523
C2 C3 O5 84.720 C2 C3 H9 112.920
C2 C3 H10 79.303 C3 C2 O4 33.461
C3 C2 H8 46.267 C3 C2 H11 53.050
O4 C1 O5 38.029 O4 C1 H6 26.866
O4 C1 H7 81.962 O4 C2 H8 39.982
O4 C2 H11 63.869 O5 C1 H6 19.938
O5 C1 H7 78.614 O5 C3 H9 93.408
O5 C3 H10 81.362 H6 C1 H7 65.751
H8 C2 H11 28.297 H9 C3 H10 34.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.149      
2 H 0.126      
3 C -0.144      
4 H 0.139      
5 H 0.129      
6 C -0.115      
7 O -0.267      
8 O -0.287      
9 H 0.145      
10 H 0.103      
11 C 0.022      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.113 0.301 0.715 1.357
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.819 -0.702 0.488
y -0.702 -33.403 0.355
z 0.488 0.355 -29.114
Traceless
 xyz
x 5.440 -0.702 0.488
y -0.702 -5.937 0.355
z 0.488 0.355 0.497
Polar
3z2-r20.994
x2-y27.584
xy-0.702
xz0.488
yz0.355


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.486 -0.086 0.074
y -0.086 5.174 0.076
z 0.074 0.076 5.145


<r2> (average value of r2) Å2
<r2> 92.407
(<r2>)1/2 9.613