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

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-346.705273
Energy at 298.15K 
HF Energy-346.332680
Nuclear repulsion energy64.570290
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/TZVP
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' 3651 3409 16.20      
2 A' 2289 2138 80.73      
3 A' 2243 2094 191.12      
4 A' 1618 1511 45.31      
5 A' 1013 946 256.67      
6 A' 951 888 125.14      
7 A' 845 789 44.79      
8 A' 717 669 87.79      
9 A' 461 431 211.33      
10 A" 3743 3495 18.60      
11 A" 2296 2143 157.31      
12 A" 1016 949 83.52      
13 A" 946 884 62.37      
14 A" 633 591 35.51      
15 A" 168 157 15.45      

Unscaled Zero Point Vibrational Energy (zpe) 11295.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10546.3 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 MP3=FULL/TZVP
ABC
2.29667 0.41780 0.40419

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.021 -0.580 0.000
N2 -0.021 1.160 0.000
H3 1.317 -1.225 0.000
H4 -0.731 -1.028 1.216
H5 -0.731 -1.028 -1.216
H6 0.294 1.642 -0.824
H7 0.294 1.642 0.824

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.74001.48531.47751.47752.39122.3912
N21.74002.73472.60212.60211.00561.0056
H31.48532.73472.38942.38943.15423.1542
H41.47752.60212.38942.43203.51362.8873
H51.47752.60212.38942.43202.88733.5136
H62.39121.00563.15423.51362.88731.6483
H72.39121.00563.15422.88733.51361.6483

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 118.674 Si1 N2 H7 118.674
N2 Si1 H3 115.743 N2 Si1 H4 107.663
N2 Si1 H5 107.663 H3 Si1 H4 107.504
H3 Si1 H5 107.504 H4 Si1 H5 110.772
H6 N2 H7 110.081
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability