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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-369.486200
Energy at 298.15K-369.494134
Nuclear repulsion energy111.584770
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3162 3025 17.62      
2 A1 3066 2934 6.62      
3 A1 2152 2059 151.14      
4 A1 1534 1468 4.82      
5 A1 1402 1342 10.47      
6 A1 973 931 148.84      
7 A1 948 907 9.45      
8 A1 634 607 4.06      
9 A1 200 191 1.34      
10 A2 3159 3022 0.00      
11 A2 1527 1461 0.00      
12 A2 945 904 0.00      
13 A2 616 590 0.00      
14 A2 147 141 0.00      
15 B1 3160 3023 30.53      
16 B1 2156 2063 227.96      
17 B1 1536 1470 12.27      
18 B1 964 922 86.11      
19 B1 468 448 19.73      
20 B1 162 155 0.01      
21 B2 3162 3025 9.20      
22 B2 3067 2934 12.64      
23 B2 1528 1462 3.52      
24 B2 1393 1333 22.84      
25 B2 957 915 232.05      
26 B2 716 685 33.49      
27 B2 695 665 19.78      

Unscaled Zero Point Vibrational Energy (zpe) 20213.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 19340.1 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 MP2/6-31G
ABC
0.53544 0.18656 0.15402

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

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 1.456
H3 1.221 0.000 1.456
C4 0.000 1.594 -0.526
C5 0.000 -1.594 -0.526
H6 0.000 2.497 0.099
H7 0.000 -2.497 0.099
H8 0.890 1.624 -1.170
H9 -0.890 1.624 -1.170
H10 -0.890 -1.624 -1.170
H11 0.890 -1.624 -1.170

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.51261.51261.93051.93052.53962.53962.53602.53602.53602.5360
H21.51262.44212.82132.82133.09293.09293.73993.10493.10493.7399
H31.51262.44212.82132.82133.09293.09293.10493.73993.73993.1049
C41.93052.82132.82133.18781.09844.13831.09881.09883.39983.3998
C51.93052.82132.82133.18784.13831.09843.39983.39981.09881.0988
H62.53963.09293.09291.09844.13834.99381.77911.77914.40244.4024
H72.53963.09293.09294.13831.09844.99384.40244.40241.77911.7791
H82.53603.73993.10491.09883.39981.77914.40241.77993.70303.2472
H92.53603.10493.73991.09883.39981.77914.40241.77993.24723.7030
H102.53603.10493.73993.39981.09884.40241.77913.70303.24721.7799
H112.53603.73993.10493.39981.09884.40241.77913.24723.70301.7799

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 110.949 Si1 C4 H8 110.666
Si1 C4 H9 110.666 Si1 C5 H7 110.949
Si1 C5 H10 110.666 Si1 C5 H11 110.666
H2 Si1 H3 107.661 H2 Si1 C4 109.451
H2 Si1 C5 109.451 H3 Si1 C4 109.451
H3 Si1 C5 109.451 C4 Si1 C5 111.301
H6 C4 H8 108.138 H6 C4 H9 108.138
H7 C5 H10 108.138 H7 C5 H11 108.138
H8 C4 H9 108.181 H10 C5 H11 108.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability