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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-346.661563
Energy at 298.15K 
HF Energy-346.313838
Nuclear repulsion energy63.844938
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=FULL/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' 3563 3563 11.33      
2 A' 2260 2260 74.72      
3 A' 2217 2217 163.39      
4 A' 1598 1598 28.75      
5 A' 984 984 214.33      
6 A' 937 937 96.49      
7 A' 808 808 44.08      
8 A' 710 710 66.22      
9 A' 467 467 155.89      
10 A" 3658 3658 15.45      
11 A" 2267 2267 137.87      
12 A" 983 983 63.68      
13 A" 947 947 40.76      
14 A" 633 633 34.57      
15 A" 196 196 13.16      

Unscaled Zero Point Vibrational Energy (zpe) 11113.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11113.6 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=FULL/aug-cc-pVDZ
ABC
2.24474 0.40741 0.39500

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.024 -0.589 0.000
N2 -0.024 1.178 0.000
H3 1.326 -1.233 0.000
H4 -0.744 -1.030 1.225
H5 -0.744 -1.030 -1.225
H6 0.336 1.646 -0.827
H7 0.336 1.646 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76641.49571.48791.48792.40952.4095
N21.76642.76282.62512.62511.01631.0163
H31.49572.76282.41392.41393.15443.1544
H41.48792.62512.41392.45023.54042.9121
H51.48792.62512.41392.45022.91213.5404
H62.40951.01633.15443.54042.91211.6546
H72.40951.01633.15442.91213.54041.6546

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 117.411 Si1 N2 H7 117.411
N2 Si1 H3 115.517 N2 Si1 H4 107.232
N2 Si1 H5 107.232 H3 Si1 H4 108.009
H3 Si1 H5 108.009 H4 Si1 H5 110.853
H6 N2 H7 108.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability