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

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-268.329863
Energy at 298.15K-268.338020
Nuclear repulsion energy191.878325
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 BLYP/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 3034 3022 30.65      
2 A 3016 3004 41.71      
3 A 2983 2971 46.45      
4 A 2945 2933 70.89      
5 A 2905 2893 59.92      
6 A 2832 2821 134.92      
7 A 1499 1493 2.06      
8 A 1486 1480 2.39      
9 A 1472 1466 1.22      
10 A 1377 1372 8.73      
11 A 1323 1318 0.93      
12 A 1302 1297 0.02      
13 A 1224 1219 4.63      
14 A 1186 1181 1.30      
15 A 1163 1159 2.01      
16 A 1140 1136 24.75      
17 A 1113 1108 8.50      
18 A 1033 1029 139.58      
19 A 976 973 22.71      
20 A 913 909 29.15      
21 A 904 901 21.07      
22 A 865 861 79.34      
23 A 831 828 18.05      
24 A 708 705 0.37      
25 A 663 661 4.09      
26 A 286 285 10.93      
27 A 56 56 3.21      

Unscaled Zero Point Vibrational Energy (zpe) 19617.0 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 19540.5 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 BLYP/6-311G**
ABC
0.25590 0.24447 0.13947

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.181 -0.090 0.164
C2 -1.047 -0.673 -0.039
C3 -0.858 0.860 0.143
O4 0.306 -1.199 -0.090
O5 0.505 1.083 -0.279
H6 1.410 -0.024 1.250
H7 2.101 -0.211 -0.423
H8 -1.549 -0.926 -0.984
H9 -0.989 1.157 1.200
H10 -1.511 1.471 -0.491
H11 -1.603 -1.124 0.799

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.31272.24981.43561.42371.11191.09753.07832.70903.18023.0373
C22.31271.55481.45282.35552.85013.20511.09992.21072.23901.1018
C32.24981.55482.37621.44412.67433.19722.22221.10581.09622.2180
O41.43561.45282.37622.29762.09672.07582.07752.98183.25392.1071
O51.42372.35551.44412.29762.09262.05912.95882.10312.06433.2360
H61.11192.85012.67432.09672.09261.81933.81662.67473.71483.2394
H71.09753.20513.19722.07582.05911.81933.76203.74863.98494.0057
H83.07831.09992.22222.07752.95883.81663.76203.07012.44731.7947
H92.70902.21071.10582.98182.10312.67473.74863.07011.79732.3960
H103.18022.23901.09623.25392.06433.71483.98492.44731.79732.8987
H113.03731.10182.21802.10713.23603.23944.00571.79472.39602.8987

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 106.388 C1 O5 C3 103.345
C2 C3 O5 103.462 C2 C3 H9 111.259
C2 C3 H10 114.143 C3 C2 O4 104.334
C3 C2 H8 112.536 C3 C2 H11 112.080
O4 C1 O5 106.940 O4 C1 H6 110.132
O4 C1 H7 109.340 O4 C2 H8 108.148
O4 C2 H11 110.385 O5 C1 H6 110.637
O5 C1 H7 108.831 O5 C3 H9 110.429
O5 C3 H10 107.926 H6 C1 H7 110.865
H8 C2 H11 109.202 H9 C3 H10 109.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.153      
2 C -0.007      
3 C -0.080      
4 O -0.354      
5 O -0.328      
6 H 0.080      
7 H 0.111      
8 H 0.107      
9 H 0.103      
10 H 0.118      
11 H 0.098      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.182 0.381 0.761 1.456
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.328 -0.795 0.543
y -0.795 -34.703 0.415
z 0.543 0.415 -30.069
Traceless
 xyz
x 6.058 -0.795 0.543
y -0.795 -6.505 0.415
z 0.543 0.415 0.446
Polar
3z2-r20.893
x2-y28.375
xy-0.795
xz0.543
yz0.415


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.035 -0.097 0.067
y -0.097 5.553 0.091
z 0.067 0.091 5.422


<r2> (average value of r2) Å2
<r2> 95.508
(<r2>)1/2 9.773