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All results from a given calculation for SiH3NH2 (Silane, amino)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-346.626696
Energy at 298.15K 
HF Energy-346.305326
Nuclear repulsion energy64.111250
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 MP3=FULL/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' 3597 3382 10.80      
2 A' 2284 2148 77.11      
3 A' 2238 2104 175.14      
4 A' 1601 1506 25.34      
5 A' 1015 955 246.23      
6 A' 948 891 106.01      
7 A' 830 780 24.95      
8 A' 736 692 111.86      
9 A' 530 499 152.84      
10 A" 3686 3466 13.36      
11 A" 2290 2153 146.39      
12 A" 1001 941 69.81      
13 A" 966 908 47.89      
14 A" 645 606 46.17      
15 A" 221 208 19.12      

Unscaled Zero Point Vibrational Energy (zpe) 11293.3 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 10619.1 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 MP3=FULL/cc-pVDZ
ABC
2.24134 0.41222 0.40046

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.028 -0.581 0.000
N2 -0.028 1.175 0.000
H3 1.313 -1.244 0.000
H4 -0.750 -1.032 1.220
H5 -0.750 -1.032 -1.220
H6 0.389 1.607 -0.822
H7 0.389 1.607 0.822

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.75611.49571.48741.48742.37442.3744
N21.75612.76582.62342.62341.01801.0180
H31.49572.76582.40542.40543.10793.1079
H41.48742.62342.40542.43933.52612.9022
H51.48742.62342.40542.43932.90223.5261
H62.37441.01803.10793.52612.90221.6442
H72.37441.01803.10792.90223.52611.6442

picture of Silane, amino state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 N2 H6 115.118 Si1 N2 H7 115.118
N2 Si1 H3 116.313 N2 Si1 H4 107.674
N2 Si1 H5 107.674 H3 Si1 H4 107.478
H3 Si1 H5 107.478 H4 Si1 H5 110.169
H6 N2 H7 107.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability