return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/6-31G

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/6-31G
 hartrees
Energy at 0K-926.593660
Energy at 298.15K 
HF Energy-926.305262
Nuclear repulsion energy284.344916
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/6-31G
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' 2193 2051 0.00      
2 A' 2179 2038 0.00      
3 A' 1029 962 0.00      
4 A' 977 914 0.00      
5 A' 657 614 0.00      
6 A' 470 439 0.00      
7 A" 2175 2034 598.00      
8 A" 960 898 271.49      
9 A" 767 718 180.01      
10 A" 244 229 2.10      
11 A" 85 80 0.13      
12 E' 2193 2051 288.29      
12 E' 2193 2051 288.29      
13 E' 2169 2029 139.29      
13 E' 2169 2029 139.29      
14 E' 1008 943 28.35      
14 E' 1008 943 28.35      
15 E' 985 921 200.12      
15 E' 985 921 200.12      
16 E' 952 891 754.96      
16 E' 952 891 754.96      
17 E' 696 651 1.90      
17 E' 696 651 1.90      
18 E' 214 200 0.17      
18 E' 214 200 0.17      
19 E" 2170 2030 0.00      
19 E" 2170 2030 0.00      
20 E" 953 891 0.00      
20 E" 953 891 0.00      
21 E" 683 639 0.00      
21 E" 683 639 0.00      
22 E" 67 63 0.00      
22 E" 67 63 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 17959.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 16795.8 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/6-31G
ABC
0.09771 0.09771 0.05153

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
Si2 0.000 1.791 0.000
Si3 -1.551 -0.896 0.000
Si4 1.551 -0.896 0.000
H5 -1.434 2.251 0.000
H6 -1.232 -2.368 0.000
H7 2.666 0.117 0.000
H8 0.693 2.350 1.218
H9 0.693 2.350 -1.218
H10 -2.381 -0.575 1.218
H11 -2.381 -0.575 -1.218
H12 1.689 -1.775 1.218
H13 1.689 -1.775 -1.218

Atom - Atom Distances (Å)
  N1 Si2 Si3 Si4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.79121.79121.79122.66882.66882.66882.73562.73562.73562.73562.73562.7356
Si21.79123.10253.10251.50624.33743.14831.50801.50803.57103.57104.12924.1292
Si31.79123.10253.10253.14831.50624.33744.12924.12921.50801.50803.57103.5710
Si41.79123.10253.10254.33743.14831.50623.57103.57104.12924.12921.50801.5080
H52.66881.50623.14834.33744.62264.62262.45292.45293.21913.21915.23835.2383
H62.66884.33741.50623.14834.62264.62265.23835.23832.45292.45293.21913.2191
H72.66883.14834.33741.50624.62264.62263.21913.21915.23835.23832.45292.4529
H82.73561.50804.12923.57102.45295.23833.21912.43514.24314.89224.24314.8922
H92.73561.50804.12923.57102.45295.23833.21912.43514.89224.24314.89224.2431
H102.73563.57101.50804.12923.21912.45295.23834.24314.89222.43514.24314.8922
H112.73563.57101.50804.12923.21912.45295.23834.89224.24312.43514.89224.2431
H122.73564.12923.57101.50805.23833.21912.45294.24314.89224.24314.89222.4351
H132.73564.12923.57101.50805.23833.21912.45294.89224.24314.89224.24312.4351

picture of trisilylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 Si2 H5 107.756 N1 Si2 H8 111.741
N1 Si2 H9 111.741 N1 Si3 H6 107.756
N1 Si3 H10 111.741 N1 Si3 H11 111.741
N1 Si4 H7 107.756 N1 Si4 H12 111.741
N1 Si4 H13 111.741 Si2 N1 Si3 120.000
Si2 N1 Si4 120.000 Si3 N1 Si4 120.000
H5 Si2 H8 108.934 H5 Si2 H9 108.934
H6 Si3 H10 108.934 H6 Si3 H11 108.934
H7 Si4 H12 108.934 H7 Si4 H13 108.934
H8 Si2 H9 107.677 H10 Si3 H11 107.677
H12 Si4 H13 107.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability