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

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-369.732521
Energy at 298.15K-369.740470
HF Energy-369.319012
Nuclear repulsion energy113.498996
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 CCSD=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 3151 2993 16.07      
2 A1 3067 2913 4.38      
3 A1 2241 2129 130.04      
4 A1 1518 1442 3.02      
5 A1 1375 1306 13.04      
6 A1 983 933 120.75      
7 A1 908 862 27.95      
8 A1 668 635 4.07      
9 A1 208 198 0.82      
10 A2 3146 2988 0.00      
11 A2 1509 1433 0.00      
12 A2 921 875 0.00      
13 A2 605 575 0.00      
14 A2 155 147 0.00      
15 B1 3147 2989 27.29      
16 B1 2242 2129 190.76      
17 B1 1521 1445 9.69      
18 B1 930 883 83.84      
19 B1 475 452 13.43      
20 B1 172 164 0.01      
21 B2 3151 2993 8.59      
22 B2 3067 2913 6.97      
23 B2 1512 1436 2.09      
24 B2 1369 1300 30.82      
25 B2 955 907 241.78      
26 B2 742 704 11.17      
27 B2 673 639 15.85      

Unscaled Zero Point Vibrational Energy (zpe) 20205.0 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 19190.7 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 CCSD=FULL/6-31G*
ABC
0.55195 0.19495 0.16082

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.551
H2 -1.208 0.000 1.435
H3 1.208 0.000 1.435
C4 0.000 1.556 -0.514
C5 0.000 -1.556 -0.514
H6 0.000 2.460 0.107
H7 0.000 -2.460 0.107
H8 0.886 1.593 -1.159
H9 -0.886 1.593 -1.159
H10 -0.886 -1.593 -1.159
H11 0.886 -1.593 -1.159

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49731.49731.88561.88562.50012.50012.49962.49962.49962.4996
H21.49732.41612.77142.77143.04593.04593.69543.06163.06163.6954
H31.49732.41612.77142.77143.04593.04593.06163.69543.69543.0616
C41.88562.77142.77143.11271.09664.06441.09701.09703.33503.3350
C51.88562.77142.77143.11274.06441.09663.33503.33501.09701.0970
H62.50013.04593.04591.09664.06444.92081.77221.77224.33834.3383
H72.50013.04593.04594.06441.09664.92084.33834.33831.77221.7722
H82.49963.69543.06161.09703.33501.77224.33831.77253.64633.1865
H92.49963.06163.69541.09703.33501.77224.33831.77253.18653.6463
H102.49963.06163.69543.33501.09704.33831.77223.64633.18651.7725
H112.49963.69543.06163.33501.09704.33831.77223.18653.64631.7725

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.155 Si1 C4 H8 111.096
Si1 C4 H9 111.096 Si1 C5 H7 111.155
Si1 C5 H10 111.096 Si1 C5 H11 111.096
H2 Si1 H3 107.579 H2 Si1 C4 109.482
H2 Si1 C5 109.482 H3 Si1 C4 109.482
H3 Si1 C5 109.482 C4 Si1 C5 111.257
H6 C4 H8 107.778 H6 C4 H9 107.778
H7 C5 H10 107.778 H7 C5 H11 107.778
H8 C4 H9 107.779 H10 C5 H11 107.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability