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

using model chemistry: PBEPBE/6-31G**

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 PBEPBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at PBEPBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-268.033964
Energy at 298.15K-268.042073
Nuclear repulsion energy193.203551
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 PBEPBE/6-31G**
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 3064 3022 24.12      
2 A 3029 2988 35.38      
3 A 2981 2940 69.87      
4 A 2943 2903 74.25      
5 A 2925 2885 43.63      
6 A 2886 2846 124.32      
7 A 1512 1491 4.39      
8 A 1480 1460 2.70      
9 A 1467 1447 1.75      
10 A 1388 1369 10.10      
11 A 1340 1322 7.21      
12 A 1298 1280 0.26      
13 A 1222 1205 5.04      
14 A 1199 1182 8.77      
15 A 1157 1141 63.01      
16 A 1136 1120 14.62      
17 A 1107 1091 31.16      
18 A 1100 1085 96.97      
19 A 1029 1015 28.76      
20 A 959 946 23.54      
21 A 932 919 9.27      
22 A 920 907 45.94      
23 A 877 865 24.77      
24 A 711 701 0.59      
25 A 627 619 3.45      
26 A 274 270 4.05      
27 A 26 26 9.96      

Unscaled Zero Point Vibrational Energy (zpe) 19793.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 19522.0 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 PBEPBE/6-31G**
ABC
0.25838 0.24933 0.14219

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.730 -1.211 0.487
H2 -1.313 -0.789 -1.213
C3 -1.016 -0.666 -0.152
H4 -0.955 0.967 1.307
H5 -1.565 1.486 -0.311
C6 -0.868 0.813 0.211
O7 0.300 -1.187 0.074
O8 0.457 1.095 -0.253
H9 1.657 0.008 1.082
H10 1.984 -0.192 -0.695
C11 1.196 -0.069 0.071

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.80151.10282.45342.81772.21732.07203.26343.64894.02903.1683
H21.80151.10863.09272.46042.18892.10172.75743.83743.39082.9090
C31.10281.10862.19102.22651.52991.43362.29803.02093.08582.3020
H42.45343.09272.19101.80521.11052.78102.10752.79173.74002.6875
H52.81772.46042.22651.80521.10033.28182.06023.80913.94503.1914
C62.21732.18891.52991.11051.10032.31981.43182.79033.15702.2485
O72.07202.10171.43362.78103.28182.31982.31032.07002.10151.4324
O83.26342.75742.29802.10752.06021.43182.31032.09892.04581.4161
H93.64893.83743.02092.79173.80912.79032.07002.09891.81731.1135
H104.02903.39083.08583.74003.94503.15702.10152.04581.81731.1065
C113.16832.90902.30202.68753.19142.24851.43241.41611.11351.1065

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 35.604 C1 O5 C3 21.420
C2 C3 O5 88.459 C2 C3 H9 130.736
C2 C3 H10 96.258 C3 C2 O4 29.076
C3 C2 H8 54.489 C3 C2 H11 47.082
O4 C1 O5 39.294 O4 C1 H6 26.903
O4 C1 H7 75.309 O4 C2 H8 41.740
O4 C2 H11 53.097 O5 C1 H6 21.259
O5 C1 H7 82.805 O5 C3 H9 91.817
O5 C3 H10 94.522 H6 C1 H7 65.379
H8 C2 H11 28.785 H9 C3 H10 34.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.121      
2 H 0.116      
3 C 0.006      
4 H 0.115      
5 H 0.130      
6 C -0.034      
7 O -0.467      
8 O -0.443      
9 H 0.100      
10 H 0.117      
11 C 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.104 0.322 0.363 1.206
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.948 -0.584 0.137
y -0.584 -33.828 0.867
z 0.137 0.867 -29.573
Traceless
 xyz
x 5.753 -0.584 0.137
y -0.584 -6.068 0.867
z 0.137 0.867 0.315
Polar
3z2-r20.630
x2-y27.881
xy-0.584
xz0.137
yz0.867


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.747 -0.088 0.055
y -0.088 5.139 0.095
z 0.055 0.095 5.233


<r2> (average value of r2) Å2
<r2> 93.991
(<r2>)1/2 9.695