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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-369.882142
Energy at 298.15K-369.890102
Nuclear repulsion energy114.011287
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/6-311G*
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 3173 3005 10.11      
2 A1 3079 2916 3.44      
3 A1 2247 2129 123.43      
4 A1 1510 1430 6.09      
5 A1 1354 1283 19.92      
6 A1 996 943 126.46      
7 A1 895 848 34.09      
8 A1 676 640 4.64      
9 A1 210 199 1.17      
10 A2 3171 3003 0.00      
11 A2 1501 1422 0.00      
12 A2 920 871 0.00      
13 A2 603 571 0.00      
14 A2 151 143 0.00      
15 B1 3172 3004 18.20      
16 B1 2243 2125 173.01      
17 B1 1515 1435 16.14      
18 B1 922 873 89.22      
19 B1 473 448 14.02      
20 B1 169 160 0.00      
21 B2 3174 3006 5.87      
22 B2 3080 2917 6.08      
23 B2 1503 1423 3.72      
24 B2 1346 1275 48.16      
25 B2 959 908 265.94      
26 B2 748 709 13.28      
27 B2 664 629 14.45      

Unscaled Zero Point Vibrational Energy (zpe) 20227.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 19157.0 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 MP2=FULL/6-311G*
ABC
0.55649 0.19680 0.16230

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.201 0.000 1.428
H3 1.201 0.000 1.428
C4 0.000 1.546 -0.512
C5 0.000 -1.546 -0.512
H6 0.000 2.452 0.099
H7 0.000 -2.452 0.099
H8 0.882 1.583 -1.156
H9 -0.882 1.583 -1.156
H10 -0.882 -1.583 -1.156
H11 0.882 -1.583 -1.156

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48681.48681.87631.87632.49332.49332.48962.48962.48962.4896
H21.48682.40142.75582.75583.03633.03633.67693.04703.04703.6769
H31.48682.40142.75582.75583.03633.03633.04703.67693.67693.0470
C41.87632.75582.75583.09271.09244.04481.09271.09273.31483.3148
C51.87632.75582.75583.09274.04481.09243.31483.31481.09271.0927
H62.49333.03633.03631.09244.04484.90401.76271.76274.31714.3171
H72.49333.03633.03634.04481.09244.90404.31714.31711.76271.7627
H82.48963.67693.04701.09273.31481.76274.31711.76373.62493.1669
H92.48963.04703.67691.09273.31481.76274.31711.76373.16693.6249
H102.48963.04703.67693.31481.09274.31711.76273.62493.16691.7637
H112.48963.67693.04703.31481.09274.31711.76273.16693.62491.7637

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.503 Si1 C4 H8 111.212
Si1 C4 H9 111.212 Si1 C5 H7 111.503
Si1 C5 H10 111.212 Si1 C5 H11 111.212
H2 Si1 H3 107.723 H2 Si1 C4 109.513
H2 Si1 C5 109.513 H3 Si1 C4 109.513
H3 Si1 C5 109.513 C4 Si1 C5 111.005
H6 C4 H8 107.548 H6 C4 H9 107.548
H7 C5 H10 107.548 H7 C5 H11 107.548
H8 C4 H9 107.623 H10 C5 H11 107.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability