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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B1B95/6-311G**
Rotational Constants (cm-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-268.306329
Energy at 298.15K-268.314653
Nuclear repulsion energy195.426239
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 B1B95/6-311G**
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 3142 3016 25.67      
2 A 3119 2994 40.83      
3 A 3092 2968 44.87      
4 A 3049 2927 56.75      
5 A 3007 2887 55.02      
6 A 2949 2832 121.11      
7 A 1541 1479 2.18      
8 A 1523 1463 1.69      
9 A 1504 1444 2.94      
10 A 1429 1372 9.97      
11 A 1377 1322 1.02      
12 A 1344 1290 0.36      
13 A 1280 1229 7.95      
14 A 1235 1186 3.93      
15 A 1210 1161 7.22      
16 A 1194 1146 100.11      
17 A 1152 1106 20.83      
18 A 1127 1082 93.64      
19 A 1083 1040 34.99      
20 A 1009 969 36.89      
21 A 973 934 47.30      
22 A 955 917 31.86      
23 A 876 841 12.24      
24 A 741 712 0.80      
25 A 671 644 4.96      
26 A 288 277 10.80      
27 A 62 60 3.85      

Unscaled Zero Point Vibrational Energy (zpe) 20465.6 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 19649.0 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 B1B95/6-311G**
ABC
0.26554 0.25379 0.14536

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.159 -0.106 0.149
C2 -0.819 0.857 0.162
C3 -1.040 -0.639 -0.062
O4 0.508 1.048 -0.289
O5 0.274 -1.181 -0.058
H6 2.061 -0.253 -0.444
H7 1.409 -0.026 1.220
H8 -0.900 1.115 1.226
H9 -1.503 -0.844 -1.030
H10 -1.644 -1.094 0.726
H11 -1.479 1.499 -0.416

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.19952.27241.39591.40821.08951.10252.62483.00393.02733.1392
C22.19951.52871.41402.32293.14482.61911.09772.18722.19191.0879
C32.27241.52872.30071.42123.14762.83142.18111.09251.09272.2111
O41.39591.41402.30072.25382.03212.06022.06932.85893.20142.0412
O51.40822.32291.42122.25382.05022.06312.88102.05362.07363.2225
H61.08953.14483.14762.03212.05021.80193.66443.65953.97483.9496
H71.10252.61912.83142.06022.06311.80192.57553.77013.27143.6529
H82.62481.09772.18112.06932.88103.66442.57553.04862.38391.7835
H93.00392.18721.09252.85892.05363.65953.77013.04861.78012.4219
H103.02732.19191.09273.20142.07363.97483.27142.38391.78012.8382
H113.13921.08792.21112.04123.22253.94963.65291.78352.42192.8382

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 103.024 C1 O5 C3 106.862
C2 C3 O5 103.834 C2 C3 H9 112.031
C2 C3 H10 112.406 C3 C2 O4 102.785
C3 C2 H8 111.227 C3 C2 H11 114.290
O4 C1 O5 106.975 O4 C1 H6 109.073
O4 C1 H7 110.548 O4 C2 H8 110.310
O4 C2 H11 108.640 O5 C1 H6 109.679
O5 C1 H7 109.913 O5 C3 H9 108.862
O5 C3 H10 110.467 H6 C1 H7 110.579
H8 C2 H11 109.373 H9 C3 H10 109.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.145      
2 C -0.139      
3 C -0.023      
4 O -0.339      
5 O -0.372      
6 H 0.124      
7 H 0.100      
8 H 0.128      
9 H 0.124      
10 H 0.115      
11 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.182 0.442 0.769 1.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.809 -0.950 0.504
y -0.950 -34.168 0.565
z 0.504 0.565 -29.523
Traceless
 xyz
x 6.037 -0.950 0.504
y -0.950 -6.502 0.565
z 0.504 0.565 0.465
Polar
3z2-r20.930
x2-y28.359
xy-0.950
xz0.504
yz0.565


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.557 -0.110 0.077
y -0.110 5.225 0.107
z 0.077 0.107 5.178


<r2> (average value of r2) Å2
<r2> 92.357
(<r2>)1/2 9.610