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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-369.795452
Energy at 298.15K-369.803359
Nuclear repulsion energy112.851475
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 CCD/cc-pVDZ
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 3162 3025 12.26      
2 A1 3065 2932 5.74      
3 A1 2231 2134 113.65      
4 A1 1467 1404 1.49      
5 A1 1300 1244 6.76      
6 A1 978 936 109.33      
7 A1 868 830 33.80      
8 A1 655 626 4.77      
9 A1 202 193 0.88      
10 A2 3157 3020 0.00      
11 A2 1459 1396 0.00      
12 A2 903 864 0.00      
13 A2 585 560 0.00      
14 A2 161 154 0.00      
15 B1 3158 3021 21.13      
16 B1 2230 2134 158.02      
17 B1 1471 1407 5.96      
18 B1 891 853 73.38      
19 B1 464 444 13.24      
20 B1 177 169 0.02      
21 B2 3162 3025 6.89      
22 B2 3065 2932 9.71      
23 B2 1462 1398 0.77      
24 B2 1294 1238 17.05      
25 B2 935 894 242.11      
26 B2 728 696 15.38      
27 B2 648 620 14.16      

Unscaled Zero Point Vibrational Energy (zpe) 19938.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19074.7 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 CCD/cc-pVDZ
ABC
0.54713 0.19242 0.15887

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.555
H2 -1.206 0.000 1.438
H3 1.206 0.000 1.438
C4 0.000 1.565 -0.517
C5 0.000 -1.565 -0.517
H6 0.000 2.475 0.110
H7 0.000 -2.475 0.110
H8 0.894 1.598 -1.166
H9 -0.894 1.598 -1.166
H10 -0.894 -1.598 -1.166
H11 0.894 -1.598 -1.166

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.49541.49541.89701.89702.51492.51492.51282.51282.51282.5128
H21.49542.41282.78002.78003.05733.05733.70793.07143.07143.7079
H31.49542.41282.78002.78003.05733.05733.07143.70793.70793.0714
C41.89702.78002.78003.13071.10494.08891.10541.10543.35093.3509
C51.89702.78002.78003.13074.08891.10493.35093.35091.10541.1054
H62.51493.05733.05731.10494.08894.95051.78781.78784.36124.3612
H72.51493.05733.05734.08891.10494.95054.36124.36121.78781.7878
H82.51283.70793.07141.10543.35091.78784.36121.78833.66273.1964
H92.51283.07143.70791.10543.35091.78784.36121.78833.19643.6627
H102.51283.07143.70793.35091.10544.36121.78783.66273.19641.7883
H112.51283.70793.07143.35091.10544.36121.78783.19643.66271.7883

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.048 Si1 C4 H8 110.867
Si1 C4 H9 110.867 Si1 C5 H7 111.048
Si1 C5 H10 110.867 Si1 C5 H11 110.867
H2 Si1 H3 107.557 H2 Si1 C4 109.499
H2 Si1 C5 109.499 H3 Si1 C4 109.499
H3 Si1 C5 109.499 C4 Si1 C5 111.213
H6 C4 H8 107.973 H6 C4 H9 107.973
H7 C5 H10 107.973 H7 C5 H11 107.973
H8 C4 H9 107.984 H10 C5 H11 107.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability