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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G3
 hartrees
Energy at 0K-192.949584
Energy at 298.15K-192.944160
Nuclear repulsion energy125.970143
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 HF/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 3379 3184 42.56      
2 A 3312 3121 45.19      
3 A 3294 3103 43.33      
4 A 3282 3093 3.94      
5 A 3270 3081 34.36      
6 A 3209 3023 24.33      
7 A 1697 1599 7.99      
8 A 1641 1546 4.33      
9 A 1628 1534 2.87      
10 A 1597 1505 17.09      
11 A 1549 1460 5.73      
12 A 1415 1333 6.36      
13 A 1322 1246 7.86      
14 A 1300 1225 0.93      
15 A 1277 1203 5.28      
16 A 1246 1174 9.31      
17 A 1147 1081 8.31      
18 A 1080 1018 21.54      
19 A 995 937 2.74      
20 A 953 898 48.76      
21 A 860 810 6.65      
22 A 442 416 6.03      
23 A 398 375 4.36      
24 A 221 208 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 20256.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19085.2 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=FULL/6-31G*
ABC
0.59993 0.22353 0.19876

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.825 -0.796 -0.237
C2 -1.502 0.097 -0.150
H3 -1.388 0.313 -1.215
H4 -2.064 -0.835 -0.047
H5 -2.080 0.901 0.315
C6 -0.153 -0.029 0.493
H7 -0.152 -0.237 1.564
C8 1.035 0.620 -0.065
H9 0.939 1.213 -0.973
H10 1.866 0.890 0.583

Atom - Atom Distances (Å)
  O1 C2 H3 H4 H5 C6 H7 C8 H9 H10
O12.49342.66162.89493.40901.44072.12301.44112.14232.1440
C22.49341.09221.09321.09421.50002.20732.59132.80693.5364
H32.66161.09221.77181.77912.13573.09082.69952.50693.7620
H42.89491.09321.77181.77312.14292.57013.42293.75064.3372
H53.40901.09421.77911.77312.14752.56383.15083.29723.9550
C61.44071.50002.13572.14292.14751.09081.46382.20962.2196
H72.12302.20733.09082.57012.56381.09082.19013.11872.5107
C81.44112.59132.69953.42293.15081.46382.19011.08831.0879
H92.14232.80692.50693.75063.29722.20963.11871.08831.8391
H102.14403.53643.76204.33723.95502.21962.51071.08791.8391

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 116.531 O1 C6 H7 113.382
O1 C6 C8 58.845 O1 C8 C6 58.841
O1 C8 H9 115.174 O1 C8 H10 115.226
C2 C6 H7 115.319 C2 C6 C8 122.570
H3 C2 H4 108.210 H3 C2 H5 108.755
H3 C2 C6 110.657 H4 C2 H5 108.159
H4 C2 C6 110.392 H5 C2 C6 110.589
C6 O1 C8 62.314 C6 C8 H9 119.756
C6 C8 H10 120.302 H7 C6 C8 117.369
H9 C8 H10 115.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability