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: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-344.740270
Energy at 298.15K 
HF Energy-344.554959
Nuclear repulsion energy64.728637
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 MP2/3-21G*
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' 3548 3376 23.80 98.89 0.13 0.23
2 A' 2331 2218 82.94 144.33 0.03 0.06
3 A' 2295 2183 219.15 73.65 0.44 0.61
4 A' 1715 1631 47.20 7.41 0.73 0.84
5 A' 1090 1037 322.83 21.50 0.74 0.85
6 A' 960 913 138.19 20.87 0.70 0.82
7 A' 908 863 33.86 11.26 0.43 0.60
8 A' 770 732 51.64 17.28 0.68 0.81
9 A' 477 454 308.00 1.35 0.24 0.39
10 A" 3650 3472 22.99 65.70 0.75 0.86
11 A" 2333 2219 179.73 58.85 0.75 0.86
12 A" 1057 1006 72.33 29.30 0.75 0.86
13 A" 984 936 124.10 2.63 0.75 0.86
14 A" 671 639 16.61 2.98 0.75 0.86
15 A" 64 61 0.40 2.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11426.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10870.0 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 MP2/3-21G*
ABC
2.33303 0.42232 0.40608

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.002 -0.575 0.000
N2 -0.002 1.143 0.000
H3 1.328 -1.246 0.000
H4 -0.714 -1.050 1.212
H5 -0.714 -1.050 -1.212
H6 0.068 1.696 -0.848
H7 0.068 1.696 0.848

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.71711.48961.48451.48452.42462.4246
N21.71712.73392.60512.60511.01481.0148
H31.48962.73392.38292.38293.31113.3111
H41.48452.60512.38292.42433.52092.8785
H51.48452.60512.38292.42432.87853.5209
H62.42461.01483.31113.52092.87851.6958
H72.42461.01483.31112.87853.52091.6958

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 123.038 Si1 N2 H7 123.038
N2 Si1 H3 116.803 N2 Si1 H4 108.696
N2 Si1 H5 108.696 H3 Si1 H4 106.496
H3 Si1 H5 106.496 H4 Si1 H5 109.485
H6 N2 H7 113.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability