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

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-367.649094
Energy at 298.15K-367.657017
Nuclear repulsion energy111.407226
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 CCD/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 A1 3110 3024 15.22      
2 A1 3033 2949 5.62      
3 A1 2124 2065 102.64      
4 A1 1549 1506 4.74      
5 A1 1400 1361 9.25      
6 A1 965 938 144.64      
7 A1 942 916 5.81      
8 A1 637 620 3.40      
9 A1 199 193 1.46      
10 A2 3106 3020 0.00      
11 A2 1541 1498 0.00      
12 A2 939 913 0.00      
13 A2 619 602 0.00      
14 A2 144 140 0.00      
15 B1 3108 3021 25.96      
16 B1 2122 2064 149.68      
17 B1 1551 1508 11.37      
18 B1 956 929 82.36      
19 B1 466 453 18.23      
20 B1 155 151 0.02      
21 B2 3110 3024 7.85      
22 B2 3033 2949 10.35      
23 B2 1543 1500 2.93      
24 B2 1392 1354 18.95      
25 B2 949 923 221.28      
26 B2 719 699 27.06      
27 B2 692 673 23.66      

Unscaled Zero Point Vibrational Energy (zpe) 20051.3 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 19495.9 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 CCD/3-21G
ABC
0.53346 0.18588 0.15343

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.565
H2 -1.222 0.000 1.456
H3 1.222 0.000 1.456
C4 0.000 1.597 -0.528
C5 0.000 -1.597 -0.528
H6 0.000 2.500 0.100
H7 0.000 -2.500 0.100
H8 0.891 1.625 -1.171
H9 -0.891 1.625 -1.171
H10 -0.891 -1.625 -1.171
H11 0.891 -1.625 -1.171

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51301.51301.93521.93522.54252.54252.53962.53962.53962.5396
H21.51302.44442.82532.82533.09553.09553.74333.10773.10773.7433
H31.51302.44442.82532.82533.09553.09553.10773.74333.74333.1077
C41.93522.82532.82533.19481.09904.14471.09941.09943.40503.4050
C51.93522.82532.82533.19484.14471.09903.40503.40501.09941.0994
H62.54253.09553.09551.09904.14474.99921.78151.78154.40744.4074
H72.54253.09553.09554.14471.09904.99924.40744.40741.78151.7815
H82.53963.74333.10771.09943.40501.78154.40741.78153.70703.2508
H92.53963.10773.74331.09943.40501.78154.40741.78153.25083.7070
H102.53963.10773.74333.40501.09944.40741.78153.70703.25081.7815
H112.53963.74333.10773.40501.09944.40741.78153.25083.70701.7815

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.817 Si1 C4 H8 110.582
Si1 C4 H9 110.582 Si1 C5 H7 110.817
Si1 C5 H10 110.582 Si1 C5 H11 110.582
H2 Si1 H3 107.764 H2 Si1 C4 109.434
H2 Si1 C5 109.434 H3 Si1 C4 109.434
H3 Si1 C5 109.434 C4 Si1 C5 111.269
H6 C4 H8 108.265 H6 C4 H9 108.265
H7 C5 H10 108.265 H7 C5 H11 108.265
H8 C4 H9 108.239 H10 C5 H11 108.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability