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

using model chemistry: B3PW91/aug-cc-pVDZ

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 B3PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-268.284282
Energy at 298.15K-268.292569
Nuclear repulsion energy194.168958
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 B3PW91/aug-cc-pVDZ
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 3140 3029 24.03      
2 A 3119 3008 32.95      
3 A 3096 2986 34.37      
4 A 3048 2940 58.97      
5 A 3014 2908 51.59      
6 A 2958 2853 114.90      
7 A 1524 1470 1.80      
8 A 1508 1454 0.87      
9 A 1493 1440 2.70      
10 A 1402 1352 5.33      
11 A 1363 1315 0.08      
12 A 1329 1282 0.95      
13 A 1261 1217 6.27      
14 A 1222 1178 3.78      
15 A 1197 1155 4.45      
16 A 1179 1138 89.11      
17 A 1144 1104 26.06      
18 A 1113 1074 84.36      
19 A 1071 1033 36.22      
20 A 995 960 23.11      
21 A 969 935 34.29      
22 A 945 912 56.66      
23 A 867 836 9.69      
24 A 739 713 0.42      
25 A 684 660 5.29      
26 A 277 267 11.07      
27 A 55 53 4.05      

Unscaled Zero Point Vibrational Energy (zpe) 20355.2 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 19634.7 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 B3PW91/aug-cc-pVDZ
ABC
0.26152 0.25144 0.14301

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.173 -0.084 0.147
C2 -1.032 -0.667 -0.052
C3 -0.850 0.844 0.149
O4 0.303 -1.179 -0.066
O5 0.490 1.069 -0.272
H6 1.433 -0.012 1.223
H7 2.076 -0.208 -0.464
H8 -1.507 -0.908 -1.014
H9 -0.971 1.127 1.209
H10 -1.514 1.458 -0.469
H11 -1.606 -1.133 0.762

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.28942.22581.41531.40441.10901.09713.03512.68163.15903.0337
C22.28941.53471.42992.31882.85133.16831.09952.19382.21901.1000
C32.22581.53472.33861.42242.66463.16912.20261.10401.09562.2032
O41.41531.42992.33862.26552.07412.06042.06112.92753.22832.0819
O51.40442.31881.42242.26552.07252.04532.90612.08112.05063.2110
H61.10902.85132.66462.07412.07251.81553.80142.66053.70293.2719
H71.09713.16833.16912.06042.04531.81553.69223.72343.95783.9896
H83.03511.09952.20262.06112.90613.80143.69223.06102.42821.7929
H92.68162.19381.10402.92752.08112.66053.72343.06101.79462.3895
H103.15902.21901.09563.22832.05063.70293.95782.42821.79462.8703
H113.03371.10002.20322.08193.21103.27193.98961.79292.38952.8703

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 107.159 C1 O5 C3 103.884
C2 C3 O5 103.216 C2 C3 H9 111.437
C2 C3 H10 114.003 C3 C2 O4 104.100
C3 C2 H8 112.417 C3 C2 H11 112.433
O4 C1 O5 106.922 O4 C1 H6 109.910
O4 C1 H7 109.538 O4 C2 H8 108.440
O4 C2 H11 110.076 O5 C1 H6 110.542
O5 C1 H7 109.080 O5 C3 H9 110.283
O5 C3 H10 108.350 H6 C1 H7 110.764
H8 C2 H11 109.202 H9 C3 H10 109.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.226      
2 C 1.008      
3 C 0.833      
4 O -0.640      
5 O -0.607      
6 H -0.273      
7 H -0.332      
8 H -0.322      
9 H -0.313      
10 H -0.307      
11 H -0.273      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.180 0.352 0.762 1.448
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.293 -0.757 0.502
y -0.757 -34.502 0.537
z 0.502 0.537 -29.825
Traceless
 xyz
x 5.871 -0.757 0.502
y -0.757 -6.443 0.537
z 0.502 0.537 0.573
Polar
3z2-r21.145
x2-y28.210
xy-0.757
xz0.502
yz0.537


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.495 -0.053 0.059
y -0.053 6.419 0.072
z 0.059 0.072 5.987


<r2> (average value of r2) Å2
<r2> 93.661
(<r2>)1/2 9.678