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

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

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/6-31G
 hartrees
Energy at 0K-369.493058
Energy at 298.15K-369.500992
Nuclear repulsion energy111.616366
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3163 3005 17.47      
2 A1 3067 2914 6.55      
3 A1 2152 2045 151.31      
4 A1 1534 1457 4.81      
5 A1 1403 1333 10.61      
6 A1 972 924 149.55      
7 A1 948 900 9.34      
8 A1 635 603 4.05      
9 A1 200 190 1.35      
10 A2 3160 3002 0.00      
11 A2 1526 1450 0.00      
12 A2 945 898 0.00      
13 A2 616 585 0.00      
14 A2 147 139 0.00      
15 B1 3161 3003 30.27      
16 B1 2157 2049 228.25      
17 B1 1536 1459 12.25      
18 B1 964 916 86.48      
19 B1 468 445 19.87      
20 B1 162 154 0.01      
21 B2 3163 3005 9.10      
22 B2 3067 2914 12.49      
23 B2 1528 1452 3.51      
24 B2 1394 1324 23.22      
25 B2 957 909 232.97      
26 B2 717 681 32.38      
27 B2 695 661 20.91      

Unscaled Zero Point Vibrational Energy (zpe) 20216.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 19207.8 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
0.53590 0.18665 0.15412

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.563
H2 -1.221 0.000 1.455
H3 1.221 0.000 1.455
C4 0.000 1.593 -0.526
C5 0.000 -1.593 -0.526
H6 0.000 2.496 0.100
H7 0.000 -2.496 0.100
H8 0.890 1.623 -1.169
H9 -0.890 1.623 -1.169
H10 -0.890 -1.623 -1.169
H11 0.890 -1.623 -1.169

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51261.51261.92981.92982.53862.53862.53522.53522.53522.5352
H21.51262.44232.82062.82063.09183.09183.73913.10403.10403.7391
H31.51262.44232.82062.82063.09183.09183.10403.73913.73913.1040
C41.92982.82062.82063.18691.09824.13711.09861.09863.39903.3990
C51.92982.82062.82063.18694.13711.09823.39903.39901.09861.0986
H62.53863.09183.09181.09824.13714.99211.77891.77894.40134.4013
H72.53863.09183.09184.13711.09824.99214.40134.40131.77891.7789
H82.53523.73913.10401.09863.39901.77894.40131.77973.70243.2466
H92.53523.10403.73911.09863.39901.77894.40131.77973.24663.7024
H102.53523.10403.73913.39901.09864.40131.77893.70243.24661.7797
H112.53523.73913.10403.39901.09864.40131.77893.24663.70241.7797

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.934 Si1 C4 H8 110.665
Si1 C4 H9 110.665 Si1 C5 H7 110.934
Si1 C5 H10 110.665 Si1 C5 H11 110.665
H2 Si1 H3 107.666 H2 Si1 C4 109.445
H2 Si1 C5 109.445 H3 Si1 C4 109.445
H3 Si1 C5 109.445 C4 Si1 C5 111.321
H6 C4 H8 108.141 H6 C4 H9 108.141
H7 C5 H10 108.141 H7 C5 H11 108.141
H8 C4 H9 108.190 H10 C5 H11 108.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability