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

using model chemistry: B3LYP/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 B3LYP/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/aug-cc-pVDZ
 hartrees
Energy at 0K-268.383829
Energy at 298.15K-268.392073
Nuclear repulsion energy193.413396
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 B3LYP/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 3130 3038 24.08      
2 A 3109 3017 33.20      
3 A 3087 2995 37.11      
4 A 3042 2952 56.35      
5 A 3007 2918 52.48      
6 A 2958 2871 112.51      
7 A 1527 1482 1.94      
8 A 1511 1466 0.88      
9 A 1497 1453 2.31      
10 A 1401 1360 5.16      
11 A 1362 1321 0.13      
12 A 1331 1291 0.79      
13 A 1255 1218 6.11      
14 A 1221 1185 3.82      
15 A 1190 1155 5.63      
16 A 1172 1138 56.34      
17 A 1141 1108 27.42      
18 A 1101 1068 112.01      
19 A 1048 1017 37.79      
20 A 972 943 19.01      
21 A 954 926 35.17      
22 A 925 898 62.45      
23 A 866 840 13.31      
24 A 734 712 0.26      
25 A 678 658 5.04      
26 A 271 263 10.85      
27 A 48 47 4.86      

Unscaled Zero Point Vibrational Energy (zpe) 20269.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 19669.4 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 B3LYP/aug-cc-pVDZ
ABC
0.25871 0.25015 0.14169

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.186 -0.078 0.134
C2 -0.860 0.839 0.160
C3 -1.035 -0.670 -0.069
O4 0.482 1.076 -0.271
O5 0.307 -1.184 -0.041
H6 2.067 -0.201 -0.508
H7 1.480 -0.001 1.199
H8 -0.970 1.102 1.227
H9 -1.476 -0.894 -1.051
H10 -1.632 -1.153 0.718
H11 -1.529 1.463 -0.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.24272.30831.41071.42371.09681.10772.69013.02643.07273.1745
C22.24271.53681.42982.34443.17762.69531.10362.20252.20771.0953
C32.30831.53682.32241.43783.16832.89572.19641.09951.09912.2216
O41.41071.42982.32242.27812.04882.07772.08632.88543.22732.0551
O51.42372.34441.43782.27812.06902.07682.90952.06982.08323.2464
H61.09683.17763.16832.04882.06901.81623.73263.65084.01183.9626
H71.10772.69532.89572.07772.07681.81622.68803.82133.35373.7276
H82.69011.10362.19642.08632.90953.73262.68803.07062.40431.7965
H93.02642.20251.09952.88542.06983.65083.82133.07061.79462.4354
H103.07272.20771.09913.22732.08324.01183.35372.40431.79462.8636
H113.17451.09532.22162.05513.24643.96263.72761.79652.43542.8636

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 104.281 C1 O5 C3 107.545
C2 C3 O5 103.975 C2 C3 H9 112.264
C2 C3 H10 112.706 C3 C2 O4 102.986
C3 C2 H8 111.518 C3 C2 H11 114.088
O4 C1 O5 106.979 O4 C1 H6 108.940
O4 C1 H7 110.608 O4 C2 H8 110.208
O4 C2 H11 108.224 O5 C1 H6 109.664
O5 C1 H7 109.624 O5 C3 H9 108.592
O5 C3 H10 109.678 H6 C1 H7 110.939
H8 C2 H11 109.570 H9 C3 H10 109.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H -0.413      
2 H -0.465      
3 C 1.274      
4 H -0.457      
5 H -0.443      
6 C 1.134      
7 O -0.621      
8 O -0.590      
9 H -0.407      
10 H -0.466      
11 C 1.454      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.208 0.365 0.717 1.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.561 -0.720 0.460
y -0.720 -35.021 0.620
z 0.460 0.620 -30.145
Traceless
 xyz
x 6.023 -0.720 0.460
y -0.720 -6.668 0.620
z 0.460 0.620 0.646
Polar
3z2-r21.292
x2-y28.461
xy-0.720
xz0.460
yz0.620


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.623 -0.048 0.054
y -0.048 6.522 0.070
z 0.054 0.070 6.060


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000