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

using model chemistry: MP3=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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-346.655207
Energy at 298.15K 
HF Energy-346.313996
Nuclear repulsion energy63.940061
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/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' 3599 3599 13.77      
2 A' 2276 2276 76.67      
3 A' 2233 2233 166.07      
4 A' 1601 1601 31.44      
5 A' 989 989 216.94      
6 A' 943 943 98.99      
7 A' 814 814 45.30      
8 A' 713 713 67.90      
9 A' 461 461 160.40      
10 A" 3693 3693 18.79      
11 A" 2284 2284 141.03      
12 A" 988 988 64.13      
13 A" 949 949 44.37      
14 A" 635 635 34.43      
15 A" 195 195 13.03      

Unscaled Zero Point Vibrational Energy (zpe) 11186.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11186.0 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 MP3=FULL/aug-cc-pVDZ
ABC
2.25282 0.40861 0.39608

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.024 -0.588 0.000
N2 -0.024 1.176 0.000
H3 1.325 -1.231 0.000
H4 -0.742 -1.030 1.223
H5 -0.742 -1.030 -1.223
H6 0.329 1.645 -0.827
H7 0.329 1.645 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.76331.49401.48631.48632.40732.4073
N21.76332.75862.62252.62251.01421.0142
H31.49402.75862.41052.41053.15413.1541
H41.48632.62252.41052.44693.53682.9093
H51.48632.62252.41052.44692.90933.5368
H62.40731.01423.15413.53682.90931.6531
H72.40731.01423.15412.90933.53681.6531

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 117.602 Si1 N2 H7 117.602
N2 Si1 H3 115.504 N2 Si1 H4 107.308
N2 Si1 H5 107.308 H3 Si1 H4 107.961
H3 Si1 H5 107.961 H4 Si1 H5 110.809
H6 N2 H7 109.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability