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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-369.757966
Energy at 298.15K-369.765931
Nuclear repulsion energy114.075286
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=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3226 3030 11.76      
2 A1 3120 2930 5.03      
3 A1 2313 2173 144.99      
4 A1 1505 1413 4.15      
5 A1 1352 1269 16.01      
6 A1 1013 952 132.09      
7 A1 893 839 28.74      
8 A1 673 632 5.12      
9 A1 207 194 1.35      
10 A2 3222 3026 0.00      
11 A2 1496 1405 0.00      
12 A2 923 867 0.00      
13 A2 600 563 0.00      
14 A2 151 142 0.00      
15 B1 3223 3027 20.54      
16 B1 2314 2173 208.55      
17 B1 1508 1416 12.16      
18 B1 920 864 77.37      
19 B1 475 446 17.76      
20 B1 176 165 0.02      
21 B2 3226 3030 6.56      
22 B2 3121 2931 9.23      
23 B2 1498 1407 2.49      
24 B2 1344 1263 37.75      
25 B2 966 907 276.07      
26 B2 746 700 14.68      
27 B2 661 621 17.72      

Unscaled Zero Point Vibrational Energy (zpe) 20435.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19193.3 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 MP2=FULL/6-31+G**
ABC
0.55742 0.19658 0.16211

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.195 0.000 1.422
H3 1.195 0.000 1.422
C4 0.000 1.549 -0.513
C5 0.000 -1.549 -0.513
H6 0.000 2.450 0.099
H7 0.000 -2.450 0.099
H8 0.880 1.581 -1.153
H9 -0.880 1.581 -1.153
H10 -0.880 -1.581 -1.153
H11 0.880 -1.581 -1.153

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.47881.47881.87931.87932.49102.49102.48592.48592.48592.4859
H21.47882.39032.75182.75183.02983.02983.66613.03833.03833.6661
H31.47882.39032.75182.75183.02983.02983.03833.66613.66613.0383
C41.87932.75182.75183.09801.08904.04521.08931.08933.31353.3135
C51.87932.75182.75183.09804.04521.08903.31353.31351.08931.0893
H62.49103.02983.02981.08904.04524.89931.76061.76064.31124.3112
H72.49103.02983.02984.04521.08904.89934.31124.31121.76061.7606
H82.48593.66613.03831.08933.31351.76064.31121.76103.61853.1611
H92.48593.03833.66611.08933.31351.76064.31121.76103.16113.6185
H102.48593.03833.66613.31351.08934.31121.76063.61853.16111.7610
H112.48593.66613.03833.31351.08934.31121.76063.16113.61851.7610

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.312 Si1 C4 H8 110.908
Si1 C4 H9 110.908 Si1 C5 H7 111.312
Si1 C5 H10 110.908 Si1 C5 H11 110.908
H2 Si1 H3 107.839 H2 Si1 C4 109.480
H2 Si1 C5 109.480 H3 Si1 C4 109.480
H3 Si1 C5 109.480 C4 Si1 C5 111.020
H6 C4 H8 107.853 H6 C4 H9 107.853
H7 C5 H10 107.853 H7 C5 H11 107.853
H8 C4 H9 107.859 H10 C5 H11 107.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability