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

using model chemistry: PBEPBE/cc-pVTZ

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

Conformer 2 (CS)

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

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-268.128920
Energy at 298.15K-268.137111
Nuclear repulsion energy193.323454
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/cc-pVTZ
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 3042 3021 26.30      
2 A 3024 3003 32.59      
3 A 3000 2980 29.28      
4 A 2950 2930 74.21      
5 A 2920 2900 46.93      
6 A 2837 2817 122.34      
7 A 1484 1474 1.95      
8 A 1470 1460 1.45      
9 A 1458 1448 1.54      
10 A 1366 1357 5.76      
11 A 1315 1306 0.07      
12 A 1297 1288 0.07      
13 A 1226 1218 4.20      
14 A 1187 1179 2.20      
15 A 1175 1167 1.04      
16 A 1139 1132 41.05      
17 A 1111 1104 8.44      
18 A 1062 1055 123.87      
19 A 1013 1006 26.11      
20 A 955 948 30.85      
21 A 928 921 15.67      
22 A 901 895 82.62      
23 A 828 822 6.54      
24 A 714 709 0.76      
25 A 678 674 5.38      
26 A 288 286 10.25      
27 A 47 46 2.84      

Unscaled Zero Point Vibrational Energy (zpe) 19707.3 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 19571.3 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/cc-pVTZ
ABC
0.26068 0.24754 0.14188

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.508 1.428 -0.550
H2 -1.025 1.181 1.161
C3 -0.858 0.850 0.119
H4 -1.578 -0.974 -0.918
H5 -1.530 -1.113 0.869
C6 -1.027 -0.681 -0.012
O7 0.500 1.080 -0.269
O8 0.316 -1.181 -0.128
H9 2.109 -0.193 -0.368
H10 1.345 -0.030 1.275
C11 1.163 -0.084 0.178

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.79471.09662.43082.91032.22882.05633.21053.96753.68643.1538
H21.79471.10543.04492.36732.20112.09243.00633.74822.66342.7116
C31.09661.10542.21882.20661.54681.43102.35943.18342.63892.2277
H42.43083.04492.21881.79261.09942.99322.06223.80913.77373.0833
H52.91032.36732.20661.79261.10263.19772.09873.95243.09852.9645
C62.22882.20111.54681.09941.10262.34541.43763.19432.77612.2783
O72.05632.09241.43102.99323.19772.34542.27322.05482.08071.4125
O83.21053.00632.35942.06222.09871.43762.27322.06182.08611.4196
H93.96753.74823.18343.80913.95243.19432.05482.06181.81971.0981
H103.68642.66342.63893.77373.09852.77612.08072.08611.81971.1130
C113.15382.71162.22773.08332.96452.27831.41251.41961.09811.1130

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 36.111 C1 O5 C3 19.103
C2 C3 O5 84.270 C2 C3 H9 112.500
C2 C3 H10 79.211 C3 C2 O4 34.157
C3 C2 H8 45.084 C3 C2 H11 52.950
O4 C1 O5 37.895 O4 C1 H6 26.846
O4 C1 H7 83.232 O4 C2 H8 39.844
O4 C2 H11 64.468 O5 C1 H6 19.595
O5 C1 H7 78.075 O5 C3 H9 92.521
O5 C3 H10 78.951 H6 C1 H7 66.226
H8 C2 H11 28.150 H9 C3 H10 34.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.082      
2 H 0.062      
3 C -0.023      
4 H 0.072      
5 H 0.058      
6 C 0.011      
7 O -0.247      
8 O -0.260      
9 H 0.083      
10 H 0.018      
11 C 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.103 0.286 0.753 1.366
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.486 -0.710 0.586
y -0.710 -34.226 0.259
z 0.586 0.259 -30.030
Traceless
 xyz
x 5.642 -0.710 0.586
y -0.710 -5.968 0.259
z 0.586 0.259 0.326
Polar
3z2-r20.653
x2-y27.740
xy-0.710
xz0.586
yz0.259


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.379 -0.074 0.069
y -0.074 6.079 0.075
z 0.069 0.075 5.790


<r2> (average value of r2) Å2
<r2> 94.283
(<r2>)1/2 9.710