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

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-927.051773
Energy at 298.15K 
HF Energy-926.507301
Nuclear repulsion energy289.687226
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(T)/6-31+G**
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 2286 2194        
2 ?a 2283 2191        
3 ?a 2283 2191        
4 ?a 980 940        
5 ?a 976 936        
6 ?a 976 936        
7 ?a 76 73        
8 ?a 75 72        
9 ?a 51 49        
10 ?b 2296 2203        
11 ?b 2295 2202        
12 ?b 2295 2202        
13 ?b 2285 2192        
14 ?b 2280 2188        
15 ?b 2280 2188        
16 ?b 1006 965        
17 ?b 1006 965        
18 ?b 998 958        
19 ?b 709 681        
20 ?b 709 681        
21 ?b 680 653        
22 A' 1056 1013        
23 A' 484 465        
24 A" 752 722        
25 A" 188 180        
26 E' 1025 984        
26 E' 1025 984        
27 E' 974 934        
27 E' 973 934        
28 E' 184 176        
28 E' 184 176        
29 E" 705 676        
29 E" 705 676        

Unscaled Zero Point Vibrational Energy (zpe) 18539.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 17790.8 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(T)/6-31+G**
ABC
0.10140 0.10140 0.05348

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.759 0.000
Si3 -1.524 -0.880 0.000
Si4 1.524 -0.880 0.000
H5 -1.411 2.200 0.000
H6 -1.200 -2.322 0.000
H7 2.611 0.122 0.000
H8 0.682 2.297 1.196
H9 0.682 2.297 -1.196
H10 -2.330 -0.558 1.196
H11 -2.330 -0.558 -1.196
H12 1.649 -1.739 1.196
H13 1.649 -1.739 -1.196

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75941.75941.75942.61412.61412.61412.67852.67852.67852.67852.67852.6785
Si21.75943.04743.04741.47874.25463.08211.47841.47843.49793.49794.04844.0484
Si31.75943.04743.04743.08211.47874.25464.04844.04841.47841.47843.49793.4979
Si41.75943.04743.04744.25463.08211.47873.49793.49794.04844.04841.47841.4784
H52.61411.47873.08214.25464.52774.52772.41292.41293.14433.14435.12985.1298
H62.61414.25461.47873.08214.52774.52775.12995.12992.41292.41293.14433.1443
H72.61413.08214.25461.47874.52774.52773.14433.14435.12985.12982.41292.4129
H82.67851.47844.04843.49792.41295.12993.14432.39304.15084.79124.15084.7912
H92.67851.47844.04843.49792.41295.12993.14432.39304.79124.15084.79124.1508
H102.67853.49791.47844.04843.14432.41295.12984.15084.79122.39304.15084.7912
H112.67853.49791.47844.04843.14432.41295.12984.79124.15082.39304.79124.1508
H122.67854.04843.49791.47845.12983.14432.41294.15084.79124.15084.79122.3930
H132.67854.04843.49791.47845.12983.14432.41294.79124.15084.79124.15082.3930

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.348 N1 Si2 H8 111.342
N1 Si2 H9 111.342 N1 Si3 H6 107.348
N1 Si3 H10 111.342 N1 Si3 H11 111.342
N1 Si4 H7 107.348 N1 Si4 H12 111.342
N1 Si4 H13 111.342 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.364 H5 Si2 H9 109.364
H6 Si3 H10 109.364 H6 Si3 H11 109.364
H7 Si4 H12 109.364 H7 Si4 H13 109.364
H8 Si2 H9 108.055 H10 Si3 H11 108.055
H12 Si4 H13 108.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability