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

using model chemistry: MP3=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-927.214119
Energy at 298.15K 
HF Energy-926.535059
Nuclear repulsion energy293.664883
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=FULL/6-31G(2df,p)
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' 2305 2305 0.00      
2 A' 2291 2291 0.00      
3 A' 1057 1057 0.00      
4 A' 1001 1001 0.00      
5 A' 671 671 0.00      
6 A' 506 506 0.00      
7 A" 2297 2297 340.22      
8 A" 985 985 186.45      
9 A" 766 766 116.49      
10 A" 187 187 0.43      
11 A" 121 121 0.16      
12 E' 2303 2303 218.83      
12 E' 2303 2303 218.83      
13 E' 2291 2291 50.12      
13 E' 2291 2291 50.12      
14 E' 1052 1052 145.23      
14 E' 1052 1052 145.23      
15 E' 1011 1011 187.69      
15 E' 1011 1011 187.69      
16 E' 977 977 552.56      
16 E' 977 977 552.56      
17 E' 714 714 0.33      
17 E' 714 714 0.33      
18 E' 178 178 0.52      
18 E' 178 178 0.52      
19 E" 2295 2295 0.00      
19 E" 2295 2295 0.00      
20 E" 982 982 0.00      
20 E" 982 982 0.00      
21 E" 709 709 0.00      
21 E" 709 709 0.00      
22 E" 92 92 0.00      
22 E" 92 92 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18695.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18695.6 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=FULL/6-31G(2df,p)
ABC
0.10452 0.10452 0.05521

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.730 0.000
Si3 -1.498 -0.865 0.000
Si4 1.498 -0.865 0.000
H5 -1.410 2.169 0.000
H6 -1.173 -2.306 0.000
H7 2.583 0.137 0.000
H8 0.677 2.272 1.194
H9 0.677 2.272 -1.194
H10 -2.306 -0.550 1.194
H11 -2.306 -0.550 -1.194
H12 1.629 -1.722 1.194
H13 1.629 -1.722 -1.194

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.72971.72971.72972.58692.58692.58692.65412.65412.65412.65412.65412.6541
Si21.72972.99592.99591.47704.20243.03491.47581.47583.45523.45523.99913.9991
Si31.72972.99592.99593.03491.47704.20243.99913.99911.47581.47583.45523.4552
Si41.72972.99592.99594.20243.03491.47703.45523.45523.99913.99911.47581.4758
H52.58691.47703.03494.20244.48074.48072.40662.40663.10143.10145.07935.0793
H62.58694.20241.47703.03494.48074.48075.07935.07932.40662.40663.10143.1014
H72.58693.03494.20241.47704.48074.48073.10143.10145.07935.07932.40662.4066
H82.65411.47583.99913.45522.40665.07933.10142.38874.10534.74974.10534.7497
H92.65411.47583.99913.45522.40665.07933.10142.38874.74974.10534.74974.1053
H102.65413.45521.47583.99913.10142.40665.07934.10534.74972.38874.10534.7497
H112.65413.45521.47583.99913.10142.40665.07934.74974.10532.38874.74974.1053
H122.65413.99913.45521.47585.07933.10142.40664.10534.74974.10534.74972.3887
H132.65413.99913.45521.47585.07933.10142.40664.74974.10534.74974.10532.3887

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.295 N1 Si2 H8 111.542
N1 Si2 H9 111.542 N1 Si3 H6 107.295
N1 Si3 H10 111.542 N1 Si3 H11 111.542
N1 Si4 H7 107.295 N1 Si4 H12 111.542
N1 Si4 H13 111.542 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.184 H5 Si2 H9 109.184
H6 Si3 H10 109.184 H6 Si3 H11 109.184
H7 Si4 H12 109.184 H7 Si4 H13 109.184
H8 Si2 H9 108.054 H10 Si3 H11 108.054
H12 Si4 H13 108.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability