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

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-927.069293
Energy at 298.15K 
HF Energy-926.532183
Nuclear repulsion energy287.565739
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 MP3/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 A' 2267 2149 0.00      
2 A' 2257 2140 0.00      
3 A' 1047 992 0.00      
4 A' 981 930 0.00      
5 A' 669 634 0.00      
6 A' 485 459 0.00      
7 A" 2260 2142 381.48      
8 A" 963 913 208.57      
9 A" 754 714 130.16      
10 A" 163 154 0.94      
11 A" 87 83 0.11      
12 E' 2267 2149 228.12      
12 E' 2267 2149 228.12      
13 E' 2254 2136 69.24      
13 E' 2254 2136 69.24      
14 E' 1018 965 23.55      
14 E' 1018 965 23.55      
15 E' 989 937 237.06      
15 E' 989 937 237.06      
16 E' 960 910 682.58      
16 E' 960 910 682.58      
17 E' 696 660 3.51      
17 E' 696 660 3.51      
18 E' 180 171 0.85      
18 E' 180 171 0.85      
19 E" 2257 2140 0.00      
19 E" 2257 2140 0.00      
20 E" 958 908 0.00      
20 E" 958 908 0.00      
21 E" 707 670 0.00      
21 E" 707 670 0.00      
22 E" 77 73 0.00      
22 E" 77 73 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18327.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17372.9 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 MP3/cc-pVDZ
ABC
0.09993 0.09993 0.05271

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.772 0.000
Si3 -1.535 -0.886 0.000
Si4 1.535 -0.886 0.000
H5 -1.423 2.215 0.000
H6 -1.206 -2.340 0.000
H7 2.630 0.125 0.000
H8 0.684 2.318 1.206
H9 0.684 2.318 -1.206
H10 -2.349 -0.567 1.206
H11 -2.349 -0.567 -1.206
H12 1.666 -1.751 1.206
H13 1.666 -1.751 -1.206

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.77201.77201.77202.63252.63252.63252.70102.70102.70102.70102.70102.7010
Si21.77203.06923.06921.49034.28513.10271.48991.48993.52773.52774.07954.0795
Si31.77203.06923.06923.10271.49044.28514.07954.07951.48991.48993.52773.5277
Si41.77203.06923.06924.28513.10271.49043.52773.52774.07954.07951.48991.4899
H52.63251.49033.10274.28514.55964.55962.42982.42983.17013.17015.16955.1695
H62.63254.28511.49043.10274.55964.55965.16955.16952.42982.42983.17013.1701
H72.63253.10274.28511.49044.55964.55963.17013.17015.16955.16952.42982.4298
H82.70101.48994.07953.52772.42985.16953.17012.41174.18624.83124.18624.8312
H92.70101.48994.07953.52772.42985.16953.17012.41174.83124.18624.83124.1862
H102.70103.52771.48994.07953.17012.42985.16954.18624.83122.41174.18624.8312
H112.70103.52771.48994.07953.17012.42985.16954.83124.18622.41174.83124.1862
H122.70104.07953.52771.48995.16953.17012.42984.18624.83124.18624.83122.4117
H132.70104.07953.52771.48995.16953.17012.42984.83124.18624.83124.18622.4117

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.280 N1 Si2 H8 111.503
N1 Si2 H9 111.503 N1 Si3 H6 107.280
N1 Si3 H10 111.503 N1 Si3 H11 111.503
N1 Si4 H7 107.280 N1 Si4 H12 111.503
N1 Si4 H13 111.503 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.230 H5 Si2 H9 109.230
H6 Si3 H10 109.230 H6 Si3 H11 109.230
H7 Si4 H12 109.230 H7 Si4 H13 109.230
H8 Si2 H9 108.060 H10 Si3 H11 108.060
H12 Si4 H13 108.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability