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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-369.779492
Energy at 298.15K-369.787459
Nuclear repulsion energy113.675678
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 QCISD/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 3194 3007 18.83      
2 A1 3102 2921 4.96      
3 A1 2275 2141 133.42      
4 A1 1521 1432 1.39      
5 A1 1369 1289 9.35      
6 A1 1006 947 125.71      
7 A1 902 849 29.48      
8 A1 665 626 4.49      
9 A1 207 195 0.99      
10 A2 3189 3002 0.00      
11 A2 1512 1424 0.00      
12 A2 924 870 0.00      
13 A2 603 568 0.00      
14 A2 156 146 0.00      
15 B1 3190 3003 31.75      
16 B1 2275 2141 194.20      
17 B1 1524 1435 5.97      
18 B1 927 872 79.23      
19 B1 477 449 15.18      
20 B1 172 162 0.01      
21 B2 3194 3006 10.18      
22 B2 3102 2921 8.24      
23 B2 1515 1426 0.93      
24 B2 1363 1283 21.89      
25 B2 964 908 258.99      
26 B2 738 695 12.48      
27 B2 671 632 16.90      

Unscaled Zero Point Vibrational Energy (zpe) 20368.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 19174.6 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 QCISD/6-31G**
ABC
0.55356 0.19504 0.16077

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.554
H2 -1.196 0.000 1.429
H3 1.196 0.000 1.429
C4 0.000 1.555 -0.515
C5 0.000 -1.555 -0.515
H6 0.000 2.458 0.097
H7 0.000 -2.458 0.097
H8 0.881 1.589 -1.157
H9 -0.881 1.589 -1.157
H10 -0.881 -1.589 -1.157
H11 0.881 -1.589 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.48231.48231.88701.88702.50052.50052.49592.49592.49592.4959
H21.48232.39232.76202.76203.04123.04123.67853.05193.05193.6785
H31.48232.39232.76202.76203.04123.04123.05193.67853.67853.0519
C41.88702.76202.76203.11071.09084.06011.09141.09143.32793.3279
C51.88702.76202.76203.11074.06011.09083.32793.32791.09141.0914
H62.50053.04123.04121.09084.06014.91681.76281.76284.32794.3279
H72.50053.04123.04124.06011.09084.91684.32794.32791.76281.7628
H82.49593.67853.05191.09143.32791.76284.32791.76283.63373.1775
H92.49593.05193.67851.09143.32791.76284.32791.76283.17753.6337
H102.49593.05193.67853.32791.09144.32791.76283.63373.17751.7628
H112.49593.67853.05193.32791.09144.32791.76283.17753.63371.7628

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.388 Si1 C4 H8 111.021
Si1 C4 H9 111.021 Si1 C5 H7 111.388
Si1 C5 H10 111.021 Si1 C5 H11 111.021
H2 Si1 H3 107.605 H2 Si1 C4 109.537
H2 Si1 C5 109.537 H3 Si1 C4 109.537
H3 Si1 C5 109.537 C4 Si1 C5 111.020
H6 C4 H8 107.762 H6 C4 H9 107.762
H7 C5 H10 107.762 H7 C5 H11 107.762
H8 C4 H9 107.722 H10 C5 H11 107.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability