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 SiH3NH2 (Silane, amino)

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-346.612697
Energy at 298.15K 
HF Energy-346.301033
Nuclear repulsion energy64.520248
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/6-31+G**
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' 3659 3417 16.12      
2 A' 2310 2157 92.44      
3 A' 2265 2115 208.14      
4 A' 1646 1537 49.09      
5 A' 1029 961 276.15      
6 A' 969 905 126.46      
7 A' 841 785 54.47      
8 A' 724 676 63.69      
9 A' 405 378 241.54      
10 A" 3760 3511 26.00      
11 A" 2316 2163 178.90      
12 A" 1030 961 88.19      
13 A" 953 890 73.11      
14 A" 644 601 27.62      
15 A" 179 167 12.82      

Unscaled Zero Point Vibrational Energy (zpe) 11364.3 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10612.0 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/6-31+G**
ABC
2.31008 0.41685 0.40261

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.017 -0.583 0.000
N2 -0.017 1.157 0.000
H3 1.321 -1.221 0.000
H4 -0.725 -1.028 1.215
H5 -0.725 -1.028 -1.215
H6 0.244 1.668 -0.830
H7 0.244 1.668 0.830

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74001.48241.47501.47502.41272.4127
N21.74002.72852.59862.59861.00851.0085
H31.48242.72852.38732.38733.19223.1922
H41.47502.59862.38732.43053.51952.8903
H51.47502.59862.38732.43052.89033.5195
H62.41271.00853.19223.51952.89031.6592
H72.41271.00853.19222.89033.51951.6592

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 120.408 Si1 N2 H7 120.408
N2 Si1 H3 115.483 N2 Si1 H4 107.565
N2 Si1 H5 107.565 H3 Si1 H4 107.650
H3 Si1 H5 107.650 H4 Si1 H5 110.953
H6 N2 H7 110.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability