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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-346.628099
Energy at 298.15K 
HF Energy-346.332396
Nuclear repulsion energy64.783513
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 MP2/6-311G**
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' 3633 3452 23.89 105.64 0.12 0.22
2 A' 2322 2206 80.94 201.65 0.05 0.10
3 A' 2271 2158 214.25 126.27 0.34 0.51
4 A' 1601 1522 46.12 3.57 0.72 0.84
5 A' 1052 999 303.97 18.34 0.75 0.86
6 A' 968 920 136.34 21.96 0.74 0.85
7 A' 860 817 34.67 10.14 0.34 0.51
8 A' 732 696 74.28 21.16 0.58 0.73
9 A' 427 406 218.97 1.64 0.17 0.29
10 A" 3731 3545 23.17 59.26 0.75 0.86
11 A" 2323 2207 170.27 77.96 0.75 0.86
12 A" 1041 989 91.72 25.54 0.75 0.86
13 A" 944 897 78.87 5.34 0.75 0.86
14 A" 647 615 35.07 3.45 0.75 0.86
15 A" 163 154 10.26 1.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11356.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 10790.8 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 MP2/6-311G**
ABC
2.31448 0.42166 0.40743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 -0.019 -0.577 0.000
N2 -0.019 1.151 0.000
H3 1.308 -1.240 0.000
H4 -0.731 -1.025 1.212
H5 -0.731 -1.025 -1.212
H6 0.273 1.650 -0.827
H7 0.273 1.650 0.827

Atom - Atom Distances (Å)
  Si1 N2 H3 H4 H5 H6 H7
Si11.72791.48311.47561.47562.39322.3932
N21.72792.73452.59072.59071.00871.0087
H31.48312.73452.38152.38153.17923.1792
H41.47562.59072.38152.42453.51002.8830
H51.47562.59072.38152.42452.88303.5100
H62.39321.00873.17923.51002.88301.6535
H72.39321.00873.17922.88303.51001.6535

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 119.641 Si1 N2 H7 119.641
N2 Si1 H3 116.571 N2 Si1 H4 107.678
N2 Si1 H5 107.678 H3 Si1 H4 107.202
H3 Si1 H5 107.202 H4 Si1 H5 110.478
H6 N2 H7 110.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability