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

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-927.163711
Energy at 298.15K 
HF Energy-926.614123
Nuclear repulsion energy293.574526
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 CID/Def2TZVPP
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' 2327 2327 0.00      
2 A' 2303 2303 0.00      
3 A' 1082 1082 0.00      
4 A' 1020 1020 0.00      
5 A' 690 690 0.00      
6 A' 509 509 0.00      
7 A" 2310 2310 433.46      
8 A" 1006 1006 220.39      
9 A" 792 792 129.80      
10 A" 187 187 0.27      
11 A" 130 130 0.25      
12 E' 2316 2316 300.56      
12 E' 2316 2316 300.56      
13 E' 2310 2310 26.45      
13 E' 2310 2310 26.45      
14 E' 1065 1065 91.24      
14 E' 1065 1065 91.24      
15 E' 1029 1029 221.70      
15 E' 1029 1029 221.70      
16 E' 998 998 675.42      
16 E' 998 998 675.42      
17 E' 728 728 0.84      
17 E' 728 728 0.84      
18 E' 185 185 0.61      
18 E' 185 185 0.61      
19 E" 2306 2306 0.00      
19 E" 2306 2306 0.00      
20 E" 1001 1001 0.00      
20 E" 1001 1001 0.00      
21 E" 726 726 0.00      
21 E" 726 726 0.00      
22 E" 99 99 0.00      
22 E" 99 99 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18940.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18940.4 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 CID/Def2TZVPP
ABC
0.10439 0.10439 0.05512

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.732 0.000
Si3 -1.500 -0.866 0.000
Si4 1.500 -0.866 0.000
H5 -1.405 2.174 0.000
H6 -1.180 -2.304 0.000
H7 2.585 0.130 0.000
H8 0.677 2.270 1.191
H9 0.677 2.270 -1.191
H10 -2.304 -0.549 1.191
H11 -2.304 -0.549 -1.191
H12 1.627 -1.721 1.191
H13 1.627 -1.721 -1.191

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.73151.73151.73152.58852.58852.58852.65132.65132.65132.65132.65132.6513
Si21.73152.99912.99911.47334.20453.04101.47211.47213.45383.45383.99843.9984
Si31.73152.99912.99913.04101.47334.20453.99843.99841.47211.47213.45383.4538
Si41.73152.99912.99914.20453.04101.47333.45383.45383.99843.99841.47211.4721
H52.58851.47333.04104.20454.48354.48352.40072.40073.10503.10505.07805.0780
H62.58854.20451.47333.04104.48354.48355.07805.07802.40072.40073.10503.1050
H72.58853.04104.20451.47334.48354.48353.10503.10505.07805.07802.40072.4007
H82.65131.47213.99843.45382.40075.07803.10502.38304.10244.74434.10244.7443
H92.65131.47213.99843.45382.40075.07803.10502.38304.74434.10244.74434.1024
H102.65133.45381.47213.99843.10502.40075.07804.10244.74432.38304.10244.7443
H112.65133.45381.47213.99843.10502.40075.07804.74434.10242.38304.74434.1024
H122.65133.99843.45381.47215.07803.10502.40074.10244.74434.10244.74432.3830
H132.65133.99843.45381.47215.07803.10502.40074.74434.10244.74434.10242.3830

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.471 N1 Si2 H8 111.450
N1 Si2 H9 111.450 N1 Si3 H6 107.471
N1 Si3 H10 111.450 N1 Si3 H11 111.450
N1 Si4 H7 107.471 N1 Si4 H12 111.450
N1 Si4 H13 111.450 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.183 H5 Si2 H9 109.183
H6 Si3 H10 109.183 H6 Si3 H11 109.183
H7 Si4 H12 109.183 H7 Si4 H13 109.183
H8 Si2 H9 108.067 H10 Si3 H11 108.067
H12 Si4 H13 108.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability