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All results from a given calculation for N(SiH3)3 (trisilylamine)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-927.053222
Energy at 298.15K 
HF Energy-926.561696
Nuclear repulsion energy290.159627
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(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 ?a 2199 2117        
2 ?a 2196 2114        
3 ?a 2196 2114        
4 ?a 950 915        
5 ?a 945 910        
6 ?a 945 910        
7 ?a 113 109        
8 ?a 89 86        
9 ?a 87 84        
10 ?b 967 931        
11 ?b 956 921        
12 ?b 956 921        
13 ?c 2206 2124        
14 ?c 2206 2124        
15 ?c 2196 2114        
16 ?c 2196 2114        
17 ?c 2196 2114        
18 A' 2210 2128        
19 A' 1036 998        
20 A' 668 644        
21 A' 491 473        
22 A" 758 730        
23 A" 181 174        
24 E' 1017 979        
24 E' 1017 979        
25 E' 977 941        
25 E' 977 941        
26 E' 701 675        
26 E' 701 675        
27 E' 189 182        
27 E' 189 182        
28 E" 703 677        
28 E" 703 677        

Unscaled Zero Point Vibrational Energy (zpe) 18058.6 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 17386.9 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(T)/6-311G*
ABC
0.10198 0.10198 0.05385

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.751 0.000
Si3 -1.517 -0.876 0.000
Si4 1.517 -0.876 0.000
H5 -1.423 2.197 0.000
H6 -1.191 -2.331 0.000
H7 2.614 0.134 0.000
H8 0.683 2.301 1.205
H9 0.683 2.301 -1.205
H10 -2.334 -0.559 1.205
H11 -2.334 -0.559 -1.205
H12 1.652 -1.742 1.205
H13 1.652 -1.742 -1.205

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75151.75151.75152.61742.61742.61742.68592.68592.68592.68592.68592.6859
Si21.75153.03373.03371.49084.25233.07421.49041.49043.49883.49884.04764.0476
Si31.75153.03373.03373.07421.49084.25234.04764.04761.49041.49043.49883.4988
Si41.75153.03373.03374.25233.07421.49083.49883.49884.04764.04761.49041.4904
H52.61741.49083.07424.25234.53354.53352.42822.42823.14363.14365.13985.1398
H62.61744.25231.49083.07424.53354.53355.13985.13982.42822.42823.14363.1436
H72.61743.07424.25231.49084.53354.53353.14363.14365.13985.13982.42822.4282
H82.68591.49044.04763.49882.42825.13983.14362.41094.15734.80584.15734.8058
H92.68591.49044.04763.49882.42825.13983.14362.41094.80584.15734.80584.1573
H102.68593.49881.49044.04763.14362.42825.13984.15734.80582.41094.15734.8058
H112.68593.49881.49044.04763.14362.42825.13984.80584.15732.41094.80584.1573
H122.68594.04763.49881.49045.13983.14362.42824.15734.80584.15734.80582.4109
H132.68594.04763.49881.49045.13983.14362.42824.80584.15734.80584.15732.4109

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.389 N1 Si2 H8 111.642
N1 Si2 H9 111.642 N1 Si3 H6 107.389
N1 Si3 H10 111.642 N1 Si3 H11 111.642
N1 Si4 H7 107.389 N1 Si4 H12 111.642
N1 Si4 H13 111.642 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.077 H5 Si2 H9 109.077
H6 Si3 H10 109.077 H6 Si3 H11 109.077
H7 Si4 H12 109.077 H7 Si4 H13 109.077
H8 Si2 H9 107.966 H10 Si3 H11 107.966
H12 Si4 H13 107.966
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability