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

using model chemistry: B3LYP/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 B3LYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-268.411023
Energy at 298.15K-268.419289
Nuclear repulsion energy194.091266
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/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 3123 3018 33.42      
2 A 3102 2997 50.97      
3 A 3076 2972 56.92      
4 A 3035 2932 62.75      
5 A 2995 2894 65.35      
6 A 2950 2851 130.31      
7 A 1561 1509 2.92      
8 A 1542 1490 1.82      
9 A 1526 1474 1.99      
10 A 1441 1392 11.02      
11 A 1387 1340 2.35      
12 A 1356 1310 0.07      
13 A 1278 1235 6.48      
14 A 1243 1201 3.26      
15 A 1210 1169 10.36      
16 A 1191 1151 45.79      
17 A 1159 1120 17.96      
18 A 1114 1077 146.22      
19 A 1056 1021 38.75      
20 A 977 944 36.54      
21 A 955 922 26.29      
22 A 933 901 52.74      
23 A 879 849 17.71      
24 A 741 716 0.32      
25 A 675 652 4.39      
26 A 278 269 10.56      
27 A 52 51 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 20417.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 19729.0 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/6-311G*
ABC
0.26102 0.25126 0.14273

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.180 -0.085 0.130
C2 -0.849 0.843 0.167
C3 -1.035 -0.661 -0.077
O4 0.487 1.069 -0.274
O5 0.296 -1.185 -0.031
H6 2.052 -0.213 -0.513
H7 1.485 -0.008 1.187
H8 -0.949 1.094 1.232
H9 -1.465 -0.867 -1.062
H10 -1.651 -1.142 0.689
H11 -1.513 1.479 -0.417

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.23092.29791.40551.41961.09131.10272.67083.00433.07243.1621
C22.23091.53561.42452.33743.16102.68561.09912.19442.20401.0897
C32.29791.53562.31351.43163.15022.89422.19131.09461.09372.2198
O41.40551.42452.31352.27532.03752.07112.08042.86053.22292.0471
O51.41962.33741.43162.27532.06372.06912.88772.06532.07653.2438
H61.09133.16103.15022.03752.06371.80313.70903.61914.00223.9480
H71.10272.68562.89422.07112.06911.80312.67213.80773.37143.7117
H82.67081.09912.19132.08042.88773.70902.67213.06222.40571.7853
H93.00432.19441.09462.86052.06533.61913.80773.06221.78272.4341
H103.07242.20401.09373.22292.07654.00223.37142.40571.78272.8487
H113.16211.08972.21982.04713.24383.94803.71171.78532.43412.8487

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 104.053 C1 O5 C3 107.402
C2 C3 O5 103.895 C2 C3 H9 111.995
C2 C3 H10 112.828 C3 C2 O4 102.746
C3 C2 H8 111.478 C3 C2 H11 114.395
O4 C1 O5 107.292 O4 C1 H6 108.733
O4 C1 H7 110.757 O4 C2 H8 110.391
O4 C2 H11 108.287 O5 C1 H6 109.855
O5 C1 H7 109.598 O5 C3 H9 108.953
O5 C3 H10 109.901 H6 C1 H7 110.543
H8 C2 H11 109.313 H9 C3 H10 109.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.024     0.008
2 C -0.288     0.037
3 C -0.189     0.178
4 O -0.330     0.031
5 O -0.359     0.047
6 H 0.204     0.124
7 H 0.174     -0.444
8 H 0.199     -0.414
9 H 0.199     -0.006
10 H 0.196     0.041
11 H 0.218     0.398


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.225 0.417 0.678 1.461
CHELPG        
AIM        
ESP -1.205 0.425 0.723 1.468


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.045 -0.791 0.400
y -0.791 -34.686 0.622
z 0.400 0.622 -29.718
Traceless
 xyz
x 6.157 -0.791 0.400
y -0.791 -6.805 0.622
z 0.400 0.622 0.648
Polar
3z2-r21.295
x2-y28.641
xy-0.791
xz0.400
yz0.622


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.597 -0.094 0.073
y -0.094 5.177 0.103
z 0.073 0.103 5.163


<r2> (average value of r2) Å2
<r2> 93.700
(<r2>)1/2 9.680