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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-265.811134
Energy at 298.15K-265.819293
HF Energy-265.306844
Nuclear repulsion energy188.935093
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 MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3188 3033 8.04      
2 A 3097 2946 2.05      
3 A 3091 2941 84.42      
4 A 1643 1563 8.00      
5 A 1601 1523 2.07      
6 A 1411 1342 9.66      
7 A 1265 1203 4.02      
8 A 1200 1142 12.09      
9 A 1161 1104 0.03      
10 A 1075 1022 129.82      
11 A 933 888 8.39      
12 A 910 866 1.54      
13 A 683 649 0.14      
14 A 257 244 1.00      
15 A 3197 3041 34.42      
16 A 3151 2998 58.42      
17 A 3100 2949 52.47      
18 A 1597 1519 0.93      
19 A 1439 1369 0.61      
20 A 1367 1301 3.43      
21 A 1228 1168 1.29      
22 A 1141 1085 15.96      
23 A 1043 992 18.78      
24 A 932 886 11.34      
25 A 851 810 37.59      
26 A 621 591 6.69      
27 A 61 58 25.75      

Unscaled Zero Point Vibrational Energy (zpe) 20620.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 19616.2 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 MP2/3-21G*
ABC
0.24431 0.23979 0.13522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.249
C2 -0.323 0.699 -0.978
C3 0.323 -0.699 -0.978
O4 0.000 1.196 0.384
O5 0.000 -1.196 0.384
H6 0.903 0.051 1.863
H7 -0.903 -0.051 1.863
H8 -1.405 0.623 -1.127
H9 1.405 -0.623 -1.127
H10 -0.121 -1.395 -1.690
H11 0.121 1.395 -1.690

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C12.35662.35661.47571.47571.09271.09272.82962.82963.25543.2554
C22.35661.53881.48602.35563.16122.99511.09522.18012.22031.0898
C32.35661.53882.35561.48602.99513.16122.18011.09521.08982.2203
O41.47571.48602.35562.39142.07642.13422.14142.75043.32092.0871
O51.47572.35561.48602.39142.13422.07642.75042.14142.08713.3209
H61.09273.16122.99512.07642.13421.80793.81973.10563.96983.8780
H71.09272.99513.16122.13422.07641.80793.10563.81973.87803.9698
H82.82961.09522.18012.14142.75043.81973.10563.07392.45731.8004
H92.82962.18011.09522.75042.14143.10563.81973.07391.80042.4573
H103.25542.22031.08983.32092.08713.96983.87802.45731.80042.8006
H113.25541.08982.22032.08713.32093.87803.96981.80042.45732.8006

picture of 1,3-Dioxolane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C2 105.447 C1 O5 C3 105.447
C2 C3 O5 102.283 C2 C3 H9 110.592
C2 C3 H10 114.185 C3 C2 O4 102.283
C3 C2 H8 110.592 C3 C2 H11 114.185
O4 C1 O5 108.245 O4 C1 H6 106.945
O4 C1 H7 111.528 O4 C2 H8 111.214
O4 C2 H11 107.241 O5 C1 H6 111.528
O5 C1 H7 106.945 O5 C3 H9 111.214
O5 C3 H10 107.241 H6 C1 H7 111.649
H8 C2 H11 110.966 H9 C3 H10 110.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability