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

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-346.572097
Energy at 298.15K 
HF Energy-346.283077
Nuclear repulsion energy64.365324
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/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' 3583 3403 15.69      
2 A' 2271 2157 92.89      
3 A' 2224 2112 210.83      
4 A' 1663 1580 48.43      
5 A' 1019 968 259.43      
6 A' 940 893 122.90      
7 A' 850 807 22.07      
8 A' 724 688 77.27      
9 A' 450 427 255.83      
10 A" 3677 3492 16.73      
11 A" 2279 2165 182.66      
12 A" 1007 956 81.82      
13 A" 961 913 60.57      
14 A" 650 617 35.84      
15 A" 192 182 16.13      

Unscaled Zero Point Vibrational Energy (zpe) 11244.8 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 10680.3 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/6-31G*
ABC
2.26622 0.41706 0.40318

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.020 -0.579 0.000
N2 -0.020 1.159 0.000
H3 1.321 -1.249 0.000
H4 -0.740 -1.030 1.224
H5 -0.740 -1.030 -1.224
H6 0.290 1.650 -0.832
H7 0.290 1.650 0.832

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.73781.49881.48991.48992.39872.3987
N21.73782.75582.60902.60901.01431.0143
H31.49882.75582.40672.40673.18643.1864
H41.48992.60902.40672.44833.53082.8973
H51.48992.60902.40672.44832.89733.5308
H62.39871.01433.18643.53082.89731.6634
H72.39871.01433.18642.89733.53081.6634

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 118.924 Si1 N2 H7 118.924
N2 Si1 H3 116.551 N2 Si1 H4 107.617
N2 Si1 H5 107.617 H3 Si1 H4 107.269
H3 Si1 H5 107.269 H4 Si1 H5 110.492
H6 N2 H7 110.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability