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

using model chemistry: CCSD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-927.119929
Energy at 298.15K 
HF Energy-926.538201
Nuclear repulsion energy286.786885
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 CCSD/aug-cc-pVDZ
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' 2232 2150 0.00      
2 A' 2221 2140 0.00      
3 A' 1019 982 0.00      
4 A' 960 925 0.00      
5 A' 660 636 0.00      
6 A' 474 457 0.00      
7 A" 2225 2144 379.56      
8 A" 943 909 178.57      
9 A" 733 706 113.11      
10 A" 160 154 1.02      
11 A" 79 77 0.00      
12 E' 2231 2150 235.28      
12 E' 2231 2150 235.28      
13 E' 2219 2138 63.22      
13 E' 2219 2138 63.22      
14 E' 997 961 26.40      
14 E' 997 961 26.40      
15 E' 967 931 188.89      
15 E' 967 931 188.89      
16 E' 939 905 652.23      
16 E' 939 905 652.23      
17 E' 687 662 3.82      
17 E' 687 662 3.82      
18 E' 179 172 0.61      
18 E' 179 172 0.61      
19 E" 2222 2141 0.00      
19 E" 2222 2141 0.00      
20 E" 944 909 0.00      
20 E" 944 909 0.00      
21 E" 693 668 0.00      
21 E" 693 668 0.00      
22 E" 84 81 0.00      
22 E" 84 81 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18015.4 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 17356.0 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 CCSD/aug-cc-pVDZ
ABC
0.09938 0.09938 0.05243

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.777 0.000
Si3 -1.539 -0.889 0.000
Si4 1.539 -0.889 0.000
H5 -1.428 2.218 0.000
H6 -1.206 -2.345 0.000
H7 2.634 0.128 0.000
H8 0.689 2.318 1.210
H9 0.689 2.318 -1.210
H10 -2.352 -0.562 1.210
H11 -2.352 -0.562 -1.210
H12 1.663 -1.756 1.210
H13 1.663 -1.756 -1.210

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.77741.77741.77742.63762.63762.63762.70392.70392.70392.70392.70392.7039
Si21.77743.07863.07861.49434.29583.10831.49361.49363.53103.53104.08804.0880
Si31.77743.07863.07863.10831.49434.29584.08804.08801.49361.49363.53103.5310
Si41.77743.07863.07864.29583.10831.49433.53103.53104.08804.08801.49361.4936
H52.63761.49433.10834.29584.56844.56842.44072.44073.16903.16905.17725.1772
H62.63764.29581.49433.10834.56844.56845.17725.17722.44072.44073.16903.1690
H72.63763.10834.29581.49434.56844.56843.16903.16905.17725.17722.44072.4407
H82.70391.49364.08803.53102.44075.17723.16902.41994.18824.83704.18824.8370
H92.70391.49364.08803.53102.44075.17723.16902.41994.83704.18824.83704.1882
H102.70393.53101.49364.08803.16902.44075.17724.18824.83702.41994.18824.8370
H112.70393.53101.49364.08803.16902.44075.17724.83704.18822.41994.83704.1882
H122.70394.08803.53101.49365.17723.16902.44074.18824.83704.18824.83702.4199
H132.70394.08803.53101.49365.17723.16902.44074.83704.18824.83704.18822.4199

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.129 N1 Si2 H8 111.206
N1 Si2 H9 111.206 N1 Si3 H6 107.129
N1 Si3 H10 111.206 N1 Si3 H11 111.206
N1 Si4 H7 107.129 N1 Si4 H12 111.206
N1 Si4 H13 111.206 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 109.541 H5 Si2 H9 109.541
H6 Si3 H10 109.541 H6 Si3 H11 109.541
H7 Si4 H12 109.541 H7 Si4 H13 109.541
H8 Si2 H9 108.202 H10 Si3 H11 108.202
H12 Si4 H13 108.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability