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

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-921.927521
Energy at 298.15K 
HF Energy-921.600037
Nuclear repulsion energy284.863532
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 CCD/3-21G
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' 2150 2091 0.00      
2 A' 2136 2077 0.00      
3 A' 1036 1008 0.00      
4 A' 963 937 0.00      
5 A' 655 637 0.00      
6 A' 477 464 0.00      
7 A" 2134 2075 387.29      
8 A" 933 907 252.92      
9 A" 770 748 165.14      
10 A" 243 236 0.61      
11 A" 14i 14i 0.01      
12 E' 2145 2086 232.52      
12 E' 2145 2086 232.52      
13 E' 2135 2076 72.62      
13 E' 2135 2076 72.62      
14 E' 1025 997 55.71      
14 E' 1025 997 55.71      
15 E' 983 956 456.05      
15 E' 983 956 456.05      
16 E' 951 924 420.46      
16 E' 951 924 420.46      
17 E' 697 677 3.81      
17 E' 697 677 3.81      
18 E' 213 207 0.37      
18 E' 213 207 0.37      
19 E" 2131 2072 0.00      
19 E" 2131 2072 0.00      
20 E" 925 899 0.00      
20 E" 925 899 0.00      
21 E" 692 673 0.00      
21 E" 692 673 0.00      
22 E" 63 61 0.00      
22 E" 63 61 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 17700.7 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 17210.4 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 CCD/3-21G
ABC
0.09814 0.09814 0.05178

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.786 0.000
Si3 -1.547 -0.893 0.000
Si4 1.547 -0.893 0.000
H5 -1.441 2.235 0.000
H6 -1.215 -2.365 0.000
H7 2.656 0.130 0.000
H8 0.680 2.362 1.219
H9 0.680 2.362 -1.219
H10 -2.385 -0.592 1.219
H11 -2.385 -0.592 -1.219
H12 1.705 -1.770 1.219
H13 1.705 -1.770 -1.219

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.78581.78581.78582.65932.65932.65932.74322.74322.74322.74322.74322.7432
Si21.78583.09313.09311.50924.32543.13001.50961.50963.58173.58174.12744.1274
Si31.78583.09313.09313.13001.50924.32544.12744.12741.50961.50963.58173.5817
Si41.78583.09313.09314.32543.13001.50923.58173.58174.12744.12741.50961.5096
H52.65931.50923.13004.32544.60614.60612.44922.44923.22033.22035.23665.2366
H62.65934.32541.50923.13004.60614.60615.23665.23662.44922.44923.22033.2203
H72.65933.13004.32541.50924.60614.60613.22033.22035.23665.23662.44922.4492
H82.74321.50964.12743.58172.44925.23663.22032.43724.25684.90514.25684.9051
H92.74321.50964.12743.58172.44925.23663.22032.43724.90514.25684.90514.2568
H102.74323.58171.50964.12743.22032.44925.23664.25684.90512.43724.25684.9051
H112.74323.58171.50964.12743.22032.44925.23664.90514.25682.43724.90514.2568
H122.74324.12743.58171.50965.23663.22032.44924.25684.90514.25684.90512.4372
H132.74324.12743.58171.50965.23663.22032.44924.90514.25684.90514.25682.4372

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.325 N1 Si2 H8 112.424
N1 Si2 H9 112.424 N1 Si3 H6 107.325
N1 Si3 H10 112.424 N1 Si3 H11 112.424
N1 Si4 H7 107.325 N1 Si4 H12 112.424
N1 Si4 H13 112.424 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 108.447 H5 Si2 H9 108.447
H6 Si3 H10 108.447 H6 Si3 H11 108.447
H7 Si4 H12 108.447 H7 Si4 H13 108.447
H8 Si2 H9 107.648 H10 Si3 H11 107.648
H12 Si4 H13 107.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability