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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1)

Jump to S1C1 S1C2
Energy calculated at B3LYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-268.447575
Energy at 298.15K-268.455823
Nuclear repulsion energy194.278423
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/6-311+G(3df,2p)
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 3111 3008 22.95      
2 A 3087 2985 33.71      
3 A 3066 2965 38.78      
4 A 3028 2928 53.95      
5 A 2991 2892 49.69      
6 A 2942 2845 109.25      
7 A 1547 1496 1.82      
8 A 1529 1479 1.00      
9 A 1516 1466 2.32      
10 A 1424 1377 5.37      
11 A 1375 1330 0.07      
12 A 1357 1312 0.63      
13 A 1271 1229 6.43      
14 A 1236 1195 4.22      
15 A 1207 1167 5.25      
16 A 1184 1145 51.92      
17 A 1152 1114 18.70      
18 A 1110 1073 131.89      
19 A 1053 1018 36.64      
20 A 973 941 31.59      
21 A 954 922 24.08      
22 A 929 898 63.67      
23 A 871 843 14.32      
24 A 739 714 0.26      
25 A 678 656 5.17      
26 A 269 260 10.85      
27 A 46 45 5.13      

Unscaled Zero Point Vibrational Energy (zpe) 20322.7 cm-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 19652.0 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/6-311+G(3df,2p)
ABC
0.26088 0.25243 0.14277

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.522 1.454 -0.444
H2 -0.974 1.102 1.214
C3 -0.858 0.837 0.157
H4 -1.474 -0.895 -1.039
H5 -1.624 -1.147 0.716
C6 -1.031 -0.671 -0.067
O7 0.481 1.072 -0.267
O8 0.307 -1.178 -0.042
H9 2.058 -0.199 -0.503
H10 1.477 -0.003 1.190
C11 1.182 -0.078 0.132

Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H11.78141.08732.42342.84882.21252.04653.22963.94373.71283.1606
H21.78141.09603.05232.39312.18792.07612.90083.71962.68862.6851
C31.08731.09602.19362.19901.53431.42312.33583.16412.68762.2356
H42.42343.05232.19361.77931.09162.87802.06013.63943.80393.0155
H52.84882.39312.19901.77931.09133.21162.07393.99263.33863.0587
C62.21252.18791.53431.09161.09132.31511.43073.15512.88342.2996
O72.04652.07611.42312.87803.21162.31512.26742.03932.06631.4043
O83.22962.90082.33582.06012.07391.43072.26742.05892.06551.4168
H93.94373.71963.16413.63943.99263.15512.03932.05891.80071.0892
H103.71282.68862.68763.80393.33862.88342.06632.06551.80071.1002
C113.16062.68512.23563.01553.05872.29961.40431.41681.08921.1002

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 35.687 C1 O5 C3 20.058
C2 C3 O5 86.315 C2 C3 H9 112.216
C2 C3 H10 78.286 C3 C2 O4 31.488
C3 C2 H8 49.141 C3 C2 H11 54.559
O4 C1 O5 38.388 O4 C1 H6 26.744
O4 C1 H7 79.674 O4 C2 H8 40.391
O4 C2 H11 63.034 O5 C1 H6 20.339
O5 C1 H7 80.176 O5 C3 H9 94.506
O5 C3 H10 85.572 H6 C1 H7 65.720
H8 C2 H11 29.057 H9 C3 H10 34.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.149      
2 H 0.146      
3 C -0.077      
4 H 0.143      
5 H 0.142      
6 C 0.168      
7 O -0.658      
8 O -0.689      
9 H 0.139      
10 H 0.118      
11 C 0.419      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.211 0.359 0.718 1.453
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.357 -0.052 0.050
y -0.052 6.329 0.069
z 0.050 0.069 5.888


<r2> (average value of r2) Å2
<r2> 93.775
(<r2>)1/2 9.684