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

using model chemistry: wB97X-D/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-370.551216
Energy at 298.15K-370.559016
HF Energy-370.551216
Nuclear repulsion energy114.037245
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 wB97X-D/cc-pVTZ
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 3134 2996 11.35      
2 A1 3048 2914 4.52      
3 A1 2150 2056 118.23      
4 A1 1459 1395 2.27      
5 A1 1298 1241 11.66      
6 A1 968 925 100.73      
7 A1 862 824 35.43      
8 A1 667 638 4.58      
9 A1 205 196 0.67      
10 A2 3128 2991 0.00      
11 A2 1463 1399 0.00      
12 A2 895 855 0.00      
13 A2 585 560 0.00      
14 A2 114 109 0.00      
15 B1 3129 2992 19.76      
16 B1 2144 2050 161.59      
17 B1 1476 1411 7.34      
18 B1 885 846 74.17      
19 B1 459 438 11.61      
20 B1 155 148 0.00      
21 B2 3134 2996 6.80      
22 B2 3049 2914 6.17      
23 B2 1453 1389 1.44      
24 B2 1293 1236 32.00      
25 B2 928 887 226.52      
26 B2 737 705 15.32      
27 B2 642 614 11.19      

Unscaled Zero Point Vibrational Energy (zpe) 19729.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 18861.4 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 wB97X-D/cc-pVTZ
ABC
0.55644 0.19690 0.16235

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.548
H2 -1.201 0.000 1.429
H3 1.201 0.000 1.429
C4 0.000 1.549 -0.512
C5 0.000 -1.549 -0.512
H6 0.000 2.447 0.108
H7 0.000 -2.447 0.108
H8 0.882 1.582 -1.152
H9 -0.882 1.582 -1.152
H10 -0.882 -1.582 -1.152
H11 0.882 -1.582 -1.152

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48881.48881.87741.87742.48622.48622.48492.48492.48492.4849
H21.48882.40182.75822.75823.02883.02883.67483.04403.04403.6748
H31.48882.40182.75822.75823.02883.02883.04403.67483.67483.0440
C41.87742.75822.75823.09881.09044.04401.09081.09083.31603.3160
C51.87742.75822.75823.09884.04401.09043.31603.31601.09081.0908
H62.48623.02883.02881.09044.04404.89361.76461.76464.31264.3126
H72.48623.02883.02884.04401.09044.89364.31264.31261.76461.7646
H82.48493.67483.04401.09083.31601.76464.31261.76453.62313.1643
H92.48493.04403.67481.09083.31601.76464.31261.76453.16433.6231
H102.48493.04403.67483.31601.09084.31261.76463.62313.16431.7645
H112.48493.67483.04403.31601.09084.31261.76463.16433.62311.7645

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.004 Si1 C4 H8 110.882
Si1 C4 H9 110.882 Si1 C5 H7 111.004
Si1 C5 H10 110.882 Si1 C5 H11 110.882
H2 Si1 H3 107.529 H2 Si1 C4 109.500
H2 Si1 C5 109.500 H3 Si1 C4 109.500
H3 Si1 C5 109.500 C4 Si1 C5 111.236
H6 C4 H8 107.995 H6 C4 H9 107.995
H7 C5 H10 107.995 H7 C5 H11 107.995
H8 C4 H9 107.956 H10 C5 H11 107.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.251      
2 H -0.041      
3 H -0.041      
4 C -0.376      
5 C -0.376      
6 H 0.098      
7 H 0.098      
8 H 0.096      
9 H 0.096      
10 H 0.096      
11 H 0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.788 0.788
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.470 0.000 0.000
y 0.000 -28.484 0.000
z 0.000 0.000 -30.042
Traceless
 xyz
x -0.207 0.000 0.000
y 0.000 1.271 0.000
z 0.000 0.000 -1.065
Polar
3z2-r2-2.129
x2-y2-0.985
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.097 0.000 0.000
y 0.000 8.310 0.000
z 0.000 0.000 7.591


<r2> (average value of r2) Å2
<r2> 91.817
(<r2>)1/2 9.582