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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-927.144450
Energy at 298.15K 
HF Energy-926.582140
Nuclear repulsion energy291.056435
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/6-311G**
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' 2298 2192 0.00      
2 A' 2280 2175 0.00      
3 A' 1070 1021 0.00      
4 A' 1005 959 0.00      
5 A' 676 645 0.00      
6 A' 496 474 0.00      
7 A" 2283 2178 434.80      
8 A" 987 942 259.61      
9 A" 778 742 146.15      
10 A" 185 176 0.83      
11 A" 122 116 0.13      
12 E' 2290 2185 292.88      
12 E' 2290 2185 292.88      
13 E' 2282 2177 32.25      
13 E' 2282 2177 32.25      
14 E' 1040 992 43.60      
14 E' 1040 992 43.60      
15 E' 1013 967 247.59      
15 E' 1013 967 247.59      
16 E' 981 936 756.58      
16 E' 981 936 756.58      
17 E' 712 680 1.77      
17 E' 712 680 1.77      
18 E' 188 180 0.61      
18 E' 188 180 0.61      
19 E" 2280 2175 0.00      
19 E" 2280 2175 0.00      
20 E" 981 936 0.00      
20 E" 981 936 0.00      
21 E" 714 681 0.00      
21 E" 714 681 0.00      
22 E" 89 85 0.00      
22 E" 89 85 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18659.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 17803.0 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/6-311G**
ABC
0.10248 0.10248 0.05409

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.748 0.000
Si3 -1.514 -0.874 0.000
Si4 1.514 -0.874 0.000
H5 -1.412 2.189 0.000
H6 -1.189 -2.317 0.000
H7 2.602 0.129 0.000
H8 0.677 2.294 1.196
H9 0.677 2.294 -1.196
H10 -2.325 -0.561 1.196
H11 -2.325 -0.561 -1.196
H12 1.648 -1.733 1.196
H13 1.648 -1.733 -1.196

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.74841.74841.74842.60472.60472.60472.67402.67402.67402.67402.67402.6740
Si21.74843.02843.02841.47934.23623.06461.47841.47843.48843.48844.03334.0333
Si31.74843.02843.02843.06461.47934.23624.03334.03331.47841.47843.48843.4884
Si41.74843.02843.02844.23623.06461.47933.48843.48844.03334.03331.47841.4784
H52.60471.47933.06464.23624.51154.51152.40932.40933.13433.13435.11635.1163
H62.60474.23621.47933.06464.51154.51155.11635.11632.40932.40933.13433.1343
H72.60473.06464.23621.47934.51154.51153.13433.13435.11635.11632.40932.4093
H82.67401.47844.03333.48842.40935.11633.13432.39194.14254.78354.14254.7835
H92.67401.47844.03333.48842.40935.11633.13432.39194.78354.14254.78354.1425
H102.67403.48841.47844.03333.13432.40935.11634.14254.78352.39194.14254.7835
H112.67403.48841.47844.03333.13432.40935.11634.78354.14252.39194.78354.1425
H122.67404.03333.48841.47845.11633.13432.40934.14254.78354.14254.78352.3919
H132.67404.03333.48841.47845.11633.13432.40934.78354.14254.78354.14252.3919

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.314 N1 Si2 H8 111.653
N1 Si2 H9 111.653 N1 Si3 H6 107.314
N1 Si3 H10 111.653 N1 Si3 H11 111.653
N1 Si4 H7 107.314 N1 Si4 H12 111.653
N1 Si4 H13 111.653 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.095 H5 Si2 H9 109.095
H6 Si3 H10 109.095 H6 Si3 H11 109.095
H7 Si4 H12 109.095 H7 Si4 H13 109.095
H8 Si2 H9 107.983 H10 Si3 H11 107.983
H12 Si4 H13 107.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability