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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-927.150803
Energy at 298.15K 
HF Energy-926.534908
Nuclear repulsion energy292.052704
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/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' 2282 2162 0.00      
2 A' 2268 2149 0.00      
3 A' 1050 995 0.00      
4 A' 994 942 0.00      
5 A' 668 633 0.00      
6 A' 494 468 0.00      
7 A" 2272 2153 339.49      
8 A" 978 926 182.92      
9 A" 755 715 111.30      
10 A" 176 167 0.61      
11 A" 110 104 0.10      
12 E' 2278 2158 225.82      
12 E' 2278 2158 225.82      
13 E' 2268 2149 43.19      
13 E' 2268 2149 43.19      
14 E' 1030 976 87.80      
14 E' 1030 976 87.80      
15 E' 1002 950 189.63      
15 E' 1002 950 189.63      
16 E' 970 919 588.04      
16 E' 970 919 588.04      
17 E' 706 669 0.98      
17 E' 706 669 0.98      
18 E' 180 171 0.52      
18 E' 180 171 0.52      
19 E" 2270 2150 0.00      
19 E" 2270 2150 0.00      
20 E" 974 923 0.00      
20 E" 974 923 0.00      
21 E" 704 667 0.00      
21 E" 704 667 0.00      
22 E" 87 82 0.00      
22 E" 87 82 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18491.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 17518.4 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 QCISD/6-31G(2df,p)
ABC
0.10330 0.10330 0.05455

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.741 0.000
Si3 -1.507 -0.870 0.000
Si4 1.507 -0.870 0.000
H5 -1.413 2.182 0.000
H6 -1.183 -2.315 0.000
H7 2.596 0.133 0.000
H8 0.679 2.284 1.197
H9 0.679 2.284 -1.197
H10 -2.317 -0.554 1.197
H11 -2.317 -0.554 -1.197
H12 1.638 -1.730 1.197
H13 1.638 -1.730 -1.197

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.74061.74061.74062.59952.59952.59952.66642.66642.66642.66642.66642.6664
Si21.74063.01483.01481.48064.22443.05351.47971.47973.47393.47394.02014.0201
Si31.74063.01483.01483.05351.48064.22444.02014.02011.47971.47973.47393.4739
Si41.74063.01483.01484.22443.05351.48063.47393.47394.02014.02011.47971.4797
H52.59951.48063.05354.22444.50254.50252.41272.41273.12003.12005.10355.1035
H62.59954.22441.48063.05354.50254.50255.10355.10352.41272.41273.12003.1200
H72.59953.05354.22441.48064.50254.50253.12003.12005.10355.10352.41272.4127
H82.66641.47974.02013.47392.41275.10353.12002.39474.12664.77114.12664.7711
H92.66641.47974.02013.47392.41275.10353.12002.39474.77114.12664.77114.1266
H102.66643.47391.47974.02013.12002.41275.10354.12664.77112.39474.12664.7711
H112.66643.47391.47974.02013.12002.41275.10354.77114.12662.39474.77114.1266
H122.66644.02013.47391.47975.10353.12002.41274.12664.77114.12664.77112.3947
H132.66644.02013.47391.47975.10353.12002.41274.77114.12664.77114.12662.3947

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.335 N1 Si2 H8 111.533
N1 Si2 H9 111.533 N1 Si3 H6 107.335
N1 Si3 H10 111.533 N1 Si3 H11 111.533
N1 Si4 H7 107.335 N1 Si4 H12 111.533
N1 Si4 H13 111.533 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 108.034 H10 Si3 H11 108.034
H12 Si4 H13 108.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability