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

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3PW91/6-311G*
Rotational Constants (cm-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-268.307873
Energy at 298.15K-268.316185
Nuclear repulsion energy194.856034
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 B3PW91/6-311G*
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 3134 3017 31.89      
2 A 3120 3004 46.79      
3 A 3086 2971 48.59      
4 A 3045 2931 63.64      
5 A 3005 2893 61.86      
6 A 2951 2841 129.55      
7 A 1557 1499 2.27      
8 A 1539 1482 1.62      
9 A 1522 1465 2.59      
10 A 1441 1388 11.28      
11 A 1386 1335 1.26      
12 A 1354 1303 0.12      
13 A 1286 1238 6.54      
14 A 1243 1197 2.57      
15 A 1221 1176 5.29      
16 A 1199 1154 74.98      
17 A 1163 1119 15.56      
18 A 1127 1085 125.96      
19 A 1080 1039 37.75      
20 A 1001 964 34.61      
21 A 970 934 44.82      
22 A 950 915 42.57      
23 A 877 844 11.54      
24 A 747 719 0.60      
25 A 687 661 4.90      
26 A 287 276 11.54      
27 A 57 55 3.60      

Unscaled Zero Point Vibrational Energy (zpe) 20516.3 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 19751.0 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 B3PW91/6-311G*
ABC
0.26413 0.25229 0.14408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.164 -0.095 0.150
C2 -0.836 0.852 0.150
C3 -1.034 -0.657 -0.052
O4 0.499 1.060 -0.277
O5 0.290 -1.180 -0.069
H6 2.067 -0.225 -0.448
H7 1.416 -0.023 1.223
H8 -0.949 1.133 1.207
H9 -1.513 -0.889 -1.008
H10 -1.614 -1.113 0.758
H11 -1.492 1.475 -0.459

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.21232.27721.39921.41021.09141.10412.66213.02263.02003.1444
C22.21231.53511.41682.33363.15352.64341.09962.19762.19931.0904
C32.27721.53512.31291.42393.15572.83302.18991.09451.09512.2184
O41.39921.41682.31292.25982.03482.06462.07402.89543.20292.0419
O51.41022.33361.42392.25982.05242.06702.91802.05402.07673.2216
H61.09143.15353.15572.03482.05241.80483.69863.68373.97373.9442
H71.10412.64342.83302.06462.06701.80482.63243.78193.25313.6780
H82.66211.09962.18992.07402.91803.69862.63243.05172.38581.7848
H93.02262.19761.09452.89542.05403.68373.78193.05171.78242.4272
H103.02002.19931.09513.20292.07673.97373.25312.38581.78242.8626
H113.14441.09042.21842.04193.22163.94423.67801.78482.42722.8626

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 103.555 C1 O5 C3 106.929
C2 C3 O5 104.056 C2 C3 H9 112.302
C2 C3 H10 112.404 C3 C2 O4 103.098
C3 C2 H8 111.368 C3 C2 H11 114.268
O4 C1 O5 107.094 O4 C1 H6 108.937
O4 C1 H7 110.569 O4 C2 H8 110.381
O4 C2 H11 108.360 O5 C1 H6 109.597
O5 C1 H7 109.994 O5 C3 H9 108.582
O5 C3 H10 110.375 H6 C1 H7 110.576
H8 C2 H11 109.171 H9 C3 H10 108.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 C -0.321      
3 C -0.215      
4 O -0.325      
5 O -0.354      
6 H 0.215      
7 H 0.184      
8 H 0.212      
9 H 0.213      
10 H 0.206      
11 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.225 0.407 0.764 1.500
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.821 -0.866 0.504
y -0.866 -34.347 0.499
z 0.504 0.499 -29.472
Traceless
 xyz
x 6.089 -0.866 0.504
y -0.866 -6.701 0.499
z 0.504 0.499 0.612
Polar
3z2-r21.223
x2-y28.526
xy-0.866
xz0.504
yz0.499


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.494 -0.100 0.070
y -0.100 5.147 0.096
z 0.070 0.096 5.108


<r2> (average value of r2) Å2
<r2> 92.922
(<r2>)1/2 9.640