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All results from a given calculation for C3H6O (Propylene oxide)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-192.525583
Energy at 298.15K-192.532542
HF Energy-191.917713
Nuclear repulsion energy124.679760
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 MP2/6-31G**
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 3289 3080 27.23      
2 A 3240 3034 20.77      
3 A 3224 3020 17.09      
4 A 3202 2999 17.79      
5 A 3187 2985 21.37      
6 A 3130 2932 13.78      
7 A 1589 1488 3.90      
8 A 1558 1459 4.87      
9 A 1543 1445 3.01      
10 A 1495 1400 17.23      
11 A 1450 1358 4.11      
12 A 1326 1242 2.16      
13 A 1223 1145 0.66      
14 A 1201 1125 3.28      
15 A 1180 1105 0.80      
16 A 1157 1084 6.06      
17 A 1069 1001 6.37      
18 A 1003 939 11.39      
19 A 933 873 1.75      
20 A 881 825 33.73      
21 A 797 747 5.75      
22 A 415 389 4.33      
23 A 372 348 4.29      
24 A 219 205 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 19340.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18112.6 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 MP2/6-31G**
ABC
0.60040 0.22364 0.19883

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.826 -0.796 -0.236
C2 -1.502 0.096 -0.151
H3 -1.387 0.310 -1.212
H4 -2.062 -0.832 -0.046
H5 -2.077 0.899 0.312
C6 -0.153 -0.030 0.494
H7 -0.152 -0.234 1.562
C8 1.034 0.620 -0.066
H9 0.934 1.212 -0.970
H10 1.860 0.893 0.580

Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O12.49452.65952.89503.40541.44142.12241.44112.14012.1419
C22.49451.08821.08911.09011.50052.20522.59122.80163.5319
H32.65951.08821.76611.77292.13263.08402.69652.50193.7545
H42.89501.08911.76611.76702.14022.56703.42023.74284.3306
H53.40541.09011.77291.76702.14392.55873.14613.28703.9461
C61.44141.50052.13262.14022.14391.08701.46482.20572.2163
H72.12242.20523.08402.56702.55871.08702.18803.11082.5067
C81.44112.59122.69653.42023.14611.46482.18801.08451.0839
H92.14012.80162.50193.74283.28702.20573.11081.08451.8335
H102.14193.53193.75454.33063.94612.21632.50671.08391.8335

picture of Propylene oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C6 C2 115.955 O1 C6 H7 113.415
O1 C6 C8 59.447 O1 C8 C6 59.470
O1 C8 H9 115.126 O1 C8 H10 115.321
C2 C6 H7 115.992 C2 C6 C8 121.804
H3 C2 H4 108.410 H3 C2 H5 108.950
H3 C2 C6 109.904 H4 C2 H5 108.357
H4 C2 C6 110.465 H5 C2 C6 110.697
C6 O1 C8 61.083 C6 C8 H9 119.064
C6 C8 H10 120.082 H7 C6 C8 117.292
H9 C8 H10 115.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability