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=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-342.344434
Energy at 298.15K 
HF Energy-342.251231
Nuclear repulsion energy64.133071
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=FULL/STO-3G
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' 3628 3225 12.93 53.25 0.10 0.19
2 A' 2790 2480 26.16 39.95 0.51 0.67
3 A' 2731 2428 25.83 60.81 0.09 0.16
4 A' 1923 1709 2.38 11.98 0.70 0.82
5 A' 1177 1046 156.82 20.21 0.75 0.86
6 A' 1141 1014 220.15 12.15 0.75 0.86
7 A' 984 874 77.05 5.98 0.74 0.85
8 A' 826 734 54.27 10.57 0.28 0.44
9 A' 685 609 57.24 6.47 0.67 0.80
10 A" 3808 3385 13.81 33.93 0.75 0.86
11 A" 2815 2502 19.86 34.57 0.75 0.86
12 A" 1226 1090 5.70 13.49 0.75 0.86
13 A" 1192 1060 82.88 19.07 0.75 0.86
14 A" 735 653 66.00 1.98 0.75 0.86
15 A" 237 211 35.81 2.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12947.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11509.4 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=FULL/STO-3G
ABC
2.26857 0.40837 0.39989

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.042 -0.586 0.000
N2 -0.042 1.198 0.000
H3 1.281 -1.162 0.000
H4 -0.729 -1.034 1.179
H5 -0.729 -1.034 -1.179
H6 0.533 1.524 -0.819
H7 0.533 1.524 0.819

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.78471.44271.43621.43622.33542.3354
N21.78472.70612.61632.61631.05211.0521
H31.44272.70612.33382.33382.90622.9062
H41.43622.61632.33382.35813.48232.8749
H51.43622.61632.33382.35812.87493.4823
H62.33541.05212.90623.48232.87491.6375
H72.33541.05212.90622.87493.48231.6375

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 108.025 Si1 N2 H7 108.025
N2 Si1 H3 113.532 N2 Si1 H4 108.152
N2 Si1 H5 108.152 H3 Si1 H4 108.320
H3 Si1 H5 108.320 H4 Si1 H5 110.363
H6 N2 H7 102.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability