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

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

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)/6-31G*
 hartrees
Energy at 0K-926.961870
Energy at 298.15K 
HF Energy-926.488361
Nuclear repulsion energy289.218670
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)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 ?a 2251 2159        
2 ?a 2247 2156        
3 ?a 2247 2156        
4 ?a 958 919        
5 ?a 953 914        
6 ?a 953 914        
7 ?a 96 92        
8 ?a 84 80        
9 ?a 82 79        
10 ?b 702 673        
11 ?b 702 673        
12 ?b 673 646        
13 ?c 986 946        
14 ?c 986 946        
15 ?c 977 937        
16 ?c 962 923        
17 ?c 962 923        
18 ?d 2263 2171        
19 ?d 2263 2171        
20 ?d 2259 2167        
21 ?d 2252 2160        
22 A' 1043 1001        
23 A' 487 467        
24 A" 748 718        
25 A" 177 170        
26 E' 2242 2151        
26 E' 2242 2151        
27 E' 1016 975        
27 E' 1016 975        
28 E' 187 180        
28 E' 187 180        
29 E" 701 673        
29 E" 701 673        

Unscaled Zero Point Vibrational Energy (zpe) 18303.3 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 17558.3 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)/6-31G*
ABC
0.10129 0.10129 0.05348

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

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.758 0.000
Si3 -1.522 -0.879 0.000
Si4 1.522 -0.879 0.000
H5 -1.425 2.203 0.000
H6 -1.195 -2.335 0.000
H7 2.620 0.133 0.000
H8 0.684 2.311 1.207
H9 0.684 2.311 -1.207
H10 -2.343 -0.563 1.207
H11 -2.343 -0.563 -1.207
H12 1.659 -1.748 1.207
H13 1.659 -1.748 -1.207

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.75771.75771.75772.62342.62342.62342.69562.69562.69562.69562.69562.6956
Si21.75773.04443.04441.49284.26403.08311.49391.49393.51213.51214.06214.0621
Si31.75773.04443.04443.08311.49284.26404.06214.06211.49391.49393.51213.5121
Si41.75773.04443.04444.26403.08311.49283.51213.51214.06214.06211.49391.4939
H52.62341.49283.08314.26404.54394.54392.43252.43253.15443.15445.15535.1553
H62.62344.26401.49283.08314.54394.54395.15535.15532.43252.43253.15443.1544
H72.62343.08314.26401.49284.54394.54393.15443.15445.15535.15532.43252.4325
H82.69561.49394.06213.51212.43255.15533.15442.41454.17444.82244.17444.8224
H92.69561.49394.06213.51212.43255.15533.15442.41454.82244.17444.82244.1744
H102.69563.51211.49394.06213.15442.43255.15534.17444.82242.41454.17444.8224
H112.69563.51211.49394.06213.15442.43255.15534.82244.17442.41454.82244.1744
H122.69564.06213.51211.49395.15533.15442.43254.17444.82244.17444.82242.4145
H132.69564.06213.51211.49395.15533.15442.43254.82244.17444.82244.17442.4145

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.344 N1 Si2 H8 111.739
N1 Si2 H9 111.739 N1 Si3 H6 107.344
N1 Si3 H10 111.739 N1 Si3 H11 111.739
N1 Si4 H7 107.344 N1 Si4 H12 111.739
N1 Si4 H13 111.739 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.071 H5 Si2 H9 109.071
H6 Si3 H10 109.071 H6 Si3 H11 109.071
H7 Si4 H12 109.071 H7 Si4 H13 109.071
H8 Si2 H9 107.829 H10 Si3 H11 107.829
H12 Si4 H13 107.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability